From 5d62d600955ab1e4f722af3f20bf0770f7df7af1 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 00:14:22 +0200 Subject: [PATCH 01/24] Add space-group-database ADR suggestion --- .../adrs/suggestions/space-group-database.md | 340 ++++++++++++++++++ 1 file changed, 340 insertions(+) create mode 100644 docs/dev/adrs/suggestions/space-group-database.md diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md new file mode 100644 index 000000000..69464aae5 --- /dev/null +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -0,0 +1,340 @@ +# ADR: Complete Space-Group Reference Database + +**Status:** Proposed **Date:** 2026-06-01 + +## Group + +Structure model. + +> This ADR follows [`AGENTS.md`](../../../../AGENTS.md). It is a +> prerequisite for +> [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md): Wyckoff +> detection can only resolve letters for space groups present in the +> bundled table, and that table is currently incomplete. + +## Context + +The packaged space-group reference data, +`src/easydiffraction/crystallography/space_groups.py` → +`space_groups.pkl.gz`, is the single source the crystallography submodule +uses for symmetry constraints (cell, atom-site coordinate, and ADP) and +that the proposed Wyckoff-detection feature will use for letters, +multiplicities, and site symmetries. An audit of the current pickle found +it substantially incomplete and irregular: + +- **613 entries covering only 188 of 230** International Tables groups. +- **42 groups have no entries at all** — and they are mostly the *simplest + primitive* ones: tetragonal P4, P4₁, P4₂, P4₃, P-4, I-4, P4/m, P4₂/m, + P4/n, P4₂/n; almost the entire primitive trigonal set P3 … P-3c1; + the whole hexagonal P6 set P6 … P6₃/m; and cubic P23, P2₁3, Pm-3, Pn-3, + Pa-3. +- **18 groups are missing settings** — monoclinic IT 3–15 carry only + cell-choice-1; five orthorhombic groups (48, 50, 59, 68, 70) miss the + `1a-cb` setting; cubic 228 misses origin choice 2. + +Having I4 but not P4, and dropping nearly all primitive trigonal/hexagonal +groups, is not a principled subset — it points to a bug in whatever +generated the original pickle. The provenance and generation of that file +are unknown and unreproducible. As a result, both the existing +symmetry-constraint code and the planned Wyckoff feature silently do +nothing for very common groups. + +Several authoritative reference sources are already gathered under +`tmp/third-party-resources/`: + +- `wyckoff.dat` — **byte-identical to cryspy's** Wyckoff table (verified); + complete for all 230 groups (representatives, multiplicities, site + symmetries). +- `spacegroupdata.h`, `sginfo.dat` — SgInfo space-group data. +- `bricks.cpp`, `symbols.cpp` — cctbx/sgtbx sources (Hall symbols, + settings, Wyckoff "bricks"), per `links.txt`. +- `raspa-page_55_reference.csv` — a settings table (IT № → Hermann-Mauguin + / Hall → cell choice → centring → crystal system); no Wyckoff data. +- `International-Tables-for-crystallography.pdf` (Vol A) and `ITC-Vol.C.pdf` + — the authoritative ground truth (PDF). +- `cif_core.dic` — CIF Core dictionary. + +`gemmi 0.7.5` is in the environment; `cctbx` is not installed (only its +source snippets are present). + +The goal: a **complete, self-owned** `space_groups.json.gz` covering all +230 groups × all standard settings × full Wyckoff orbits, built **once** +with its software provenance recorded (§Build provenance) and any source +disagreements resolved by human curation. + +## Decision + +### 1. Scope and schema + +Cover **all 230 IT groups × every standard setting (coordinate-system +code) × every Wyckoff position**, where each position stores its +`multiplicity`, `site_symmetry`, and the full `coords_xyz` orbit. + +The schema **extends the existing one additively**: every current key is +preserved so consumers (`crystallography.py`, the calculators, CIF code) +keep working, and a few **symmetry-core** metadata keys are added alongside. +Each space-group setting carries: + +- the existing keys — `IT_number`, `setting`, `IT_coordinate_system_code`, + `name_H-M_alt`, `crystal_system`, and `Wyckoff_positions` + (`{letter: {multiplicity, site_symmetry, coords_xyz}}`); +- added per-setting metadata — `hall_symbol`, the full general-position + `symop` list, `generators`, `point_group`, `laue_class`, and `centring`. + +Per the maintainer's scope choice this is the **symmetry core only**; +further fields cctbx exposes are listed in Deferred Work for the future. + +Coordinates and operators stay **strings** (e.g. `'(x,1/2,0)'`, `'-x,y,-z'`) +to match the existing parser (`_parse_rotation_matrix`, `sympify`) in +`crystallography.py` and to keep the file JSON-native (§2). Triclinic +no-setting groups keep the `None` coordinate code, as today (see the +`''`→`None` normalisation in +[`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) §2). + +**Query surface preserved.** On disk the JSON is a list of setting records, +each carrying the canonical `IT_number` and `IT_coordinate_system_code` +fields — there is no separate `coord_code` storage field; that name is only +the runtime variable for the tuple key. On load the module reconstructs the +same in-memory `SPACE_GROUPS` dict keyed by +`(IT_number, IT_coordinate_system_code)`, so every current lookup keeps +working unchanged. Because each record also carries `name_H-M_alt` and +`hall_symbol`, the database can rebuild an **H-M-short-symbol → IT_number** +index equivalent to cryspy's `get_it_number_by_name_hm_short` (1:1 — each of +the 230 groups has a single short symbol), with the setting selected +separately per IT number exactly as the `SpaceGroup` category does today. A +fuller "H-M symbol *with* setting → specific +`(IT_number, IT_coordinate_system_code)`" lookup is a multimap (one symbol +can map to several settings/origins) and is out of committed scope; actually +dropping the cryspy dependency is left to Deferred Work. The point here is +only that the new database is **at least as queryable as today**, by both +IT number + coordinate-system code and by Hermann-Mauguin symbol. + +### 2. JSON storage removes the unpickle workaround + +The database is stored as **gzip-compressed JSON** (`space_groups.json.gz`), +not a pickle. `space_groups.py` today loads a pickle through a bespoke +`_RestrictedUnpickler` that permits only built-in types — a security +workaround for a file that holds nothing but dicts, lists, strings, ints, +and `None`. Switching to JSON **deletes that workaround**: the loader +decompresses and `json.load`s the stream, then rebuilds the +`(IT_number, coord_code)`-keyed dict (§1). JSON cannot execute code, is +human-readable, diffable, and language-agnostic; the only constraint on the +generator is to emit JSON-native types, which the string-based schema +already satisfies. + +### 3. Primary source: cctbx/sgtbx via temporary install + +Build from **cctbx/sgtbx**, the reference implementation, which provides +full Wyckoff orbits, site symmetries, multiplicities, generators, and every +setting for all 230 groups directly and correctly. cctbx is a +**generation-only** dependency: it is installed into the pixi environment +**only for the generation run** and removed afterwards — it is never added +to the runtime dependencies and never imported at runtime, which loads only +the bundled JSON. Building the database is a **one-time effort**, not a +recurring pipeline: cctbx is installed once for that build, the exact +software versions used are recorded in §Build provenance, and the install +is then removed. A pinned GitHub data download was the considered +alternative; the temporary install was chosen for the authoritative API and +the least parsing risk. + +### 4. One-time generation script, checked in for transparency + +Add `tools/generate_space_groups.py`, run **once** to emit +`space_groups.json.gz`. It is committed (not necessarily wired to a routine +pixi task, since it is not run on every build) so that *how* the database +was built stays on the record and a future rebuild is possible. The +committed deliverables together document the database: the generator +script, the curation overrides (§6), the disagreement report (§6), and the +recorded software versions (§Build provenance). The generated JSON is the +artifact; those text files explain it. + +### 5. Multi-source verification + +The generator verifies its output against **every** gathered source, not +just the primary one: + +- cryspy `wyckoff.dat` — letters, multiplicities, site symmetries; +- gemmi (already a runtime dependency, 0.7.5) — `spacegroup_table()` covers + all 230 groups and 564 settings with Hall symbols and full symmetry + operations. gemmi has **no** Wyckoff API (no letters, site symmetries, or + special-position enumeration), so its independent contribution is precise: + it validates the **set of settings** and the **symmetry operations** per + setting, and — given a representative coordinate taken from another source + — it confirms that representative's **orbit and multiplicity** by applying + its operations (an operation-closure check). It does **not** independently + produce the representative coordinates, letters, or site-symmetry symbols, + so the disagreement report labels a gemmi orbit/multiplicity check as + *dependent* on the cctbx/cryspy representative, not as an independent third + source for that representative; +- SgInfo `spacegroupdata.h` / `sginfo.dat` — settings and generators; +- cctbx `symbols.cpp` / `bricks.cpp` — Hall symbols and settings; +- RASPA `raspa-page_55_reference.csv` — setting / cell-choice enumeration; +- International Tables Vol A — authoritative spot-checks. + +Verification covers presence (all 230 groups and their standard settings), +per-position values (letter, multiplicity, site symmetry), and orbit +coordinates. + +### 6. Disagreement report and human-in-the-loop curation + +Where **two or more sources disagree** on any value — a multiplicity, a +site-symmetry symbol, a coordinate, a letter, the presence of a setting — +the generator emits a structured **disagreement report** entry containing: + +- the case (group / setting / Wyckoff letter / field); +- each contributing source and its value; +- the **comparison with International Tables**; +- the generator's **recommended resolution** (and why). + +The maintainer inspects the report and **selects** the authoritative value +per case. Selections are recorded in a checked-in **YAML overrides file**, +`tools/space_groups_overrides.yaml`, next to the generator — YAML so each +selection can carry an inline comment recording its rationale. The +generator consumes it during the build, so every non-obvious choice is +explicit and auditable rather than baked silently into the binary. The +disagreement report itself +is committed as a reviewable Markdown artifact under `docs/dev/` +(e.g. `docs/dev/space-group-database/disagreements.md`), so the curation +decisions are auditable like the project's other dev docs. Cases where all +sources agree need no entry. + +### 7. The database file is generated, not hand-edited + +`space_groups.json.gz` is never edited by hand. Any correction flows +through the curation overrides and a regeneration run, keeping the file and +the documented decisions in sync. + +## Consequences + +### Positive + +- Complete coverage of the **data**: every one of the 230 groups and their + standard settings is present, including the currently-broken P4 / P3 / P6 / + Pm-3 and the monoclinic alternative settings. For settings with a + non-`None` coordinate code the existing `(IT_number, code)` lookups find + the new entries immediately, with no consumer change; the two triclinic + `None`-code groups additionally need the companion consumer-side fix (see + Compatibility). +- Documented, auditable provenance: the committed generator, curation + overrides, disagreement report, and recorded build versions show exactly + how the database was produced and every contested value decided. +- The Wyckoff-detection "unsupported group" path shrinks from "common + groups" to genuinely-exotic settings, simplifying that feature. +- The 42-group gap and the missing settings become permanent regression + guards. + +### Trade-offs + +- A temporary, generation-only cctbx install is needed for the one-time + build (never a runtime dependency). +- A one-time human curation pass over the disagreement report. +- `space_groups.json.gz` is larger than today's partial pickle (gzipped JSON + is less compact than gzipped pickle), though still well under ~1.5 MB. + +### Compatibility Outcomes + +- The in-memory `SPACE_GROUPS` dict is unchanged (same `(IT_number, + coord_code)` keys; existing value keys preserved, new ones added), so + `crystallography.py`, the calculators, and CIF code need no changes — they + see complete data and ignore the new keys. +- Only the on-disk format changes (pickle → gzipped JSON); the + `_RestrictedUnpickler` and the pickle dependency are **removed**, a net + simplification. +- Existing projects load identically. Previously-unsupported groups with a + real coordinate code (P4, P3, P6, Pm-3, the monoclinic alternative + settings, …) gain correct symmetry behaviour immediately — the existing + `(IT_number, code)` lookups simply find the now-present entries. The two + triclinic `None`-code groups remain skipped until the companion + consumer-side fix lands: `_get_wyckoff_exprs()` returns early when + `coord_code is None` and `_get_general_position_ops()` indexes the raw key, + so they need the `''`→`None` normalisation defined in + [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) §2 (which also + updates these call sites). This ADR delivers the data; that ADR delivers + the `None`-code consumer handling. + +## Alternatives Considered + +- **cryspy as the primary source.** Fastest (already present, verified + complete, zero new deps), but its provenance is the calculator the + database is meant to be independent of. Kept as a **verification + cross-check**, not the authority. +- **Parse SgInfo / cctbx C sources directly.** Most "self-owned", but the + highest parsing and verification burden. Used as cross-checks instead of + the primary generator. +- **Generate Wyckoff orbits at runtime from symmetry operators** (no + bundled table). Rejected: heavy runtime cost on a hot path, and it + discards the established, cache-friendly table design. +- **Keep the partial table and degrade gracefully.** Rejected: it leaves + common groups (P4, P3, P6) silently without symmetry information. + +## Verification + +- A regression test asserts that **all 230 groups and their standard + settings are present** in the loaded table (guarding against the current + 42-group / 18-setting gap). +- A query-surface test asserts that lookups by `(IT_number, coord_code)` and + by Hermann-Mauguin symbol still resolve every group — at least matching + today's capability. +- Spot-check tests compare representative groups against International + Tables: a primitive tetragonal (P4), a trigonal (P3), a hexagonal (P6), + a centrosymmetric cubic (Pm-3), a monoclinic with cell choices, and an + origin-choice group. +- The disagreement report is itself a verification artifact, reviewed by + the maintainer before the database is accepted. +- A packaging regression check builds or installs the wheel and confirms + `easydiffraction.crystallography.space_groups` imports and loads the + renamed `space_groups.json.gz` — catching missing package-data inclusion + for the new file, not just source-tree correctness. (The packaging config + must ship `*.json.gz` in place of `*.pkl.gz`.) +- Per the document-review rule, this ADR was written without running tests, + linters, or build commands. + +## Build Provenance + +The database is built once, so the exact tooling and inputs used to produce +the committed `space_groups.json.gz` are recorded here at generation time. +This section **is** the named, durable provenance artifact that makes the +one-time build auditable and reconstructable even after cctbx is removed +from the environment: + +- **cctbx** — conda-forge channel, version, and build string, plus the exact + install command used (e.g. the `pixi add` / `conda install` line); +- **Python and platform** — Python version and OS/architecture of the build; +- **gemmi** version (cross-check); +- **cryspy** version and the `wyckoff.dat` SHA-256 (cross-check); +- **gathered inputs** — origin URL/commit and SHA-256 of each source used + from `tmp/third-party-resources/` (SgInfo, cctbx `symbols.cpp` / + `bricks.cpp`, the RASPA CSV, the International Tables edition); +- **generator** — the `tools/generate_space_groups.py` commit and the exact + command line (with arguments) that produced the file; +- **output** — the SHA-256 of the committed `space_groups.json.gz`. + +*(Filled in when the generation is run; until then this section is the +checklist the build must populate.)* + +## Open Questions + +None outstanding. Build-time specifics — the exact software versions and the +candidate additional-metadata fields — are recorded in §Build Provenance and +Deferred Work respectively. + +## Deferred Work + +- **Additional metadata cctbx exposes**, deliberately deferred from the + symmetry-core schema (§1): asymmetric-unit definition, reflection / + systematic-absence conditions, centring translation vectors, per-Wyckoff + special-position operators, and matrix-form generators. Add when a concrete + consumer needs them. +- Dropping the remaining cryspy dependency for Hermann-Mauguin → IT-number + resolution, using the database's own `name_H-M_alt` / `hall_symbol` index + (§1). +- Re-evaluating the coordinate encoding (strings versus parsed matrices) if + profiling shows the string parse is a bottleneck. + +## Related ADRs + +- [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) — the + dependent feature; its `''`→`None` coordinate-code normalisation and its + "unsupported group" handling both build on this database. +- [`iucr-cif-tag-alignment.md`](../accepted/iucr-cif-tag-alignment.md) — + consumes space-group and Wyckoff data on export. From 406fda5f9e331e1ce6989288e813dd0bcf6999e8 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 00:14:38 +0200 Subject: [PATCH 02/24] Add space-group-database implementation plan --- docs/dev/plans/space-group-database.md | 214 +++++++++++++++++++++++++ 1 file changed, 214 insertions(+) create mode 100644 docs/dev/plans/space-group-database.md diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md new file mode 100644 index 000000000..2e0d304be --- /dev/null +++ b/docs/dev/plans/space-group-database.md @@ -0,0 +1,214 @@ +# Plan: Complete Space-Group Reference Database + +This plan follows [`AGENTS.md`](../../../AGENTS.md) and implements the +[`space-group-database`](../adrs/suggestions/space-group-database.md) ADR. + +**Deliberate exception to note for `/draft-impl-1`:** Phase 1 contains a +**maintainer-only curation gate** (P1.4). The disagreement report is +generated by the agent, but selecting authoritative values is a human +decision (the maintainer inspects sources + International Tables and fills +the overrides file). `/draft-impl-1` must **stop at P1.4 and wait** for the +maintainer; it resumes at P1.5 once `tools/space_groups_overrides.yaml` is +populated (or confirmed empty because all machine sources agreed). + +## ADR + +This plan owns the ADR +[`docs/dev/adrs/suggestions/space-group-database.md`](../adrs/suggestions/space-group-database.md) +(drafted via `/draft-adr`, review cycle closed). It is a **prerequisite** +for [`wyckoff-letter-detection`](../adrs/suggestions/wyckoff-letter-detection.md): +this plan delivers the complete data; that feature delivers the `''`→`None` +consumer handling so the triclinic groups use it. + +## Branch and PR + +- Branch: **`space-group-database`** (flat slug off `develop`, no `feature/` + prefix). Do not push unless asked. +- PR targets **`develop`**. + +## Decisions (settled in the ADR) + +- **Format:** `space_groups.json.gz` (gzip-compressed JSON). Drop the pickle + and the `_RestrictedUnpickler`; the loader `json.load`s the decompressed + stream and rebuilds the in-memory dict. +- **In-memory shape unchanged:** `SPACE_GROUPS` stays a dict keyed by + `(IT_number, IT_coordinate_system_code)`; on disk it is a list of setting + records carrying those two canonical fields. Existing consumers + (`crystallography.py`, `calculators/cryspy.py`) are untouched. +- **Primary source:** cctbx/sgtbx, **generation-only**. Installed into a + **throwaway environment** for the one-time build and never added to the + project's runtime dependencies (`cctbx` is named here for `/draft-impl-1` + pre-approval, but it is *not* a pyproject runtime dep). +- **Scope:** all 230 groups × all standard settings × full Wyckoff orbits, + plus the **symmetry-core** metadata `hall_symbol`, general-position + `symop` list, `generators`, `point_group`, `laue_class`, `centring` + (further fields deferred per the ADR). +- **Cross-check sources:** cryspy `wyckoff.dat`, gemmi (settings + ops + + orbit-closure of a given representative), parsed SgInfo + `spacegroupdata.h`, RASPA settings CSV; **International Tables** is the + maintainer's authority for flagged cases (PDF — not machine-readable, so + not automated). +- **Curation:** disagreements (≥2 machine sources differ) → committed + Markdown report `docs/dev/space-group-database/disagreements.md`; + maintainer selections recorded in `tools/space_groups_overrides.yaml` + (list of records, each with rationale). +- **Build is one-time:** the exact software versions are recorded in the + ADR's *Build Provenance* section; no recurring pipeline. + +## Open questions + +- None blocking. The exact cctbx field availability (e.g. whether every + symmetry-core field is exposed directly or must be derived) is resolved + empirically while writing the generator (P1.1); record anything surprising + in the ADR. + +## Concrete files likely to change + +- `tools/generate_space_groups.py` — **new** generator (cctbx extraction + + multi-source cross-check + disagreement report + overrides consumption). +- `tools/space_groups_overrides.yaml` — **new** curation overrides + (maintainer-authored at P1.4). +- `docs/dev/space-group-database/disagreements.md` — **new** committed + disagreement report. +- `src/easydiffraction/crystallography/space_groups.json.gz` — **new** + generated database; **remove** `space_groups.pkl.gz`. +- `src/easydiffraction/crystallography/space_groups.py` — rewrite loader + (read JSON, reconstruct dict, drop `_RestrictedUnpickler` + `pickle`). +- `docs/dev/adrs/suggestions/space-group-database.md` — fill in *Build + Provenance* with recorded versions. +- `tools/check_packaged_db.py` — **new** tiny helper that imports the + installed package and asserts the loaded `SPACE_GROUPS` covers 230 groups + (used by the Phase 2 packaging regression). +- `pyproject.toml` — **only if** the Phase 2 packaging test shows the + `.json.gz` is not shipped (add a hatch `artifacts`/`force-include` entry). +- Phase 2: `tests/unit/easydiffraction/crystallography/test_space_groups.py` + and `test_space_groups_coverage.py` (JSON loader + presence + query-surface + + spot-check tests); a wheel import/load packaging test. + +## Implementation steps (Phase 1) + +Each `- [ ]` step is one atomic commit. Per §Commits, stage only the files +the step names, with explicit paths, and commit locally with the step's +`Commit:` message **before** moving to the next step. Mark `[x]` in this +file as part of the same commit. + +- [ ] **P1.1 — cctbx extraction to a complete table.** Write the first part + of `tools/generate_space_groups.py`: in a throwaway env with `cctbx` + installed, enumerate all 230 groups × standard settings via sgtbx, emit + the full Wyckoff orbits (`coords_xyz`), `multiplicity`, `site_symmetry`, + and the symmetry-core metadata, into the in-memory record list keyed by + `(IT_number, IT_coordinate_system_code)`. Keep coordinates/operators as + strings (JSON-native). Do not wire a routine pixi task. + Commit: `Add cctbx-based space-group table extraction` + +- [ ] **P1.2 — Multi-source cross-check + disagreement report.** Extend the + generator to compare the cctbx table against cryspy `wyckoff.dat`, gemmi + (`spacegroup_table()` settings/ops + orbit-closure), parsed SgInfo, and + the RASPA CSV. Where ≥2 machine sources disagree on a value, write a + report record `{case, per-source values, IT: , + recommendation}` to `docs/dev/space-group-database/disagreements.md`. + Consume `tools/space_groups_overrides.yaml` if present. + Commit: `Add multi-source cross-check and disagreement report` + +- [ ] **P1.3 — First generation run + commit the report.** Run the generator + (cctbx temp-installed) with no overrides to produce the initial + disagreement report; commit the report. Do not commit a database file yet. + Commit: `Generate initial space-group disagreement report` + +- [ ] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` **stops + here**. The maintainer inspects the report, consults International Tables + for flagged cases, and **always** produces a checked-in + `tools/space_groups_overrides.yaml`: a list of curated records (each with + rationale) when there were disagreements, or — if the report was empty + because all machine sources agreed — the same file containing only an + explanatory header comment and an empty list. Either way there is a + concrete file to stage, so the per-step commit rule holds. The agent + resumes at P1.5 only after the maintainer confirms. + Commit (maintainer, or agent on resume): `Add curated space-group overrides` + +- [ ] **P1.5 — Final generation + provenance.** Re-run the generator + consuming the overrides to emit + `src/easydiffraction/crystallography/space_groups.json.gz`. Fill in the + ADR's *Build Provenance* section with the exact versions (cctbx channel/ + version/build/install command, Python/platform, gemmi/cryspy versions + + `wyckoff.dat` SHA-256, gathered-input origins+SHA-256, generator commit+ + command, output SHA-256). + Commit: `Generate complete space_groups.json.gz with recorded provenance` + +- [ ] **P1.6 — Rewrite loader, drop pickle.** Rewrite + `src/easydiffraction/crystallography/space_groups.py` to read + `space_groups.json.gz` and rebuild the `(IT_number, + IT_coordinate_system_code)`-keyed `SPACE_GROUPS` dict; remove + `_RestrictedUnpickler` and the `pickle` import. `git rm` the old + `space_groups.pkl.gz`. + Commit: `Load space groups from JSON and drop restricted unpickler` + +- [ ] **P1.7 — Phase 1 review gate.** No code. Mark this `[x]`, commit the + checklist update alone, and hand off to `/review-impl-1`. + Commit: `Reach Phase 1 review gate` + +## Phase 2 — Verification + +Add/update tests, then run the checks below. Stop after Phase 1 for review +before starting Phase 2. + +Tests to add/update (in +`tests/unit/easydiffraction/crystallography/`, mirroring source): + +- update `test_space_groups.py` / `test_space_groups_coverage.py` for the + JSON loader (no pickle); +- **presence**: all 230 groups + standard settings load (regression vs the + current 42-group / 18-setting gap); +- **query surface (parity with today, no new index)**: every standard-setting + `(IT_number, IT_coordinate_system_code)` entry loads from the DB, and for + each group the *existing* cryspy-backed `get_it_number_by_name_hm_short` + resolution still returns an IT number that is present in the DB. This + verifies "at least as queryable as today" against the loaded dict and the + unchanged H-M path; a database-derived H-M index is **not** added here (it + stays Deferred Work in the ADR); +- **spot-checks vs International Tables** for P4, P3, P6, Pm-3, a monoclinic + with cell choices, and an origin-choice group; +- **packaging**: a small helper `tools/check_packaged_db.py` imports + `easydiffraction.crystallography.space_groups` and asserts the loaded + `SPACE_GROUPS` covers 230 groups; it is run against an **installed wheel** + (not the source tree) by the packaging command below, catching + package-data omission for the renamed `.json.gz`. + +Verification commands (zsh-safe log capture where output is needed): + +```bash +pixi run fix +pixi run check > /tmp/easydiffraction-check.log 2>&1; check_exit_code=$?; tail -n 200 /tmp/easydiffraction-check.log; exit $check_exit_code +pixi run unit-tests > /tmp/easydiffraction-unit.log 2>&1; unit_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-unit.log; exit $unit_tests_exit_code +pixi run integration-tests > /tmp/easydiffraction-integration.log 2>&1; integration_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-integration.log; exit $integration_tests_exit_code +pixi run script-tests > /tmp/easydiffraction-script.log 2>&1; script_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-script.log; exit $script_tests_exit_code +``` + +Packaging regression — build a wheel, install it into a throwaway env, and +import from outside the source tree so the *installed* package is exercised: + +```bash +pixi run dist-build > /tmp/easydiffraction-build.log 2>&1; build_exit_code=$?; tail -n 50 /tmp/easydiffraction-build.log; [ "$build_exit_code" -eq 0 ] || exit "$build_exit_code" +python -m venv /tmp/ed-pkg-check +/tmp/ed-pkg-check/bin/pip install dist/*.whl > /tmp/easydiffraction-pkg.log 2>&1; pkg_install_exit_code=$?; tail -n 50 /tmp/easydiffraction-pkg.log; [ "$pkg_install_exit_code" -eq 0 ] || exit "$pkg_install_exit_code" +( cd /tmp && /tmp/ed-pkg-check/bin/python "$OLDPWD/tools/check_packaged_db.py" ); pkg_check_exit_code=$?; [ "$pkg_check_exit_code" -eq 0 ] || exit "$pkg_check_exit_code"; echo "packaging check OK" +``` + +If this shows `.json.gz` is not shipped, add a hatch +`artifacts`/`force-include` entry in `pyproject.toml` and re-run. + +## Suggested Pull Request + +**Title:** Complete the bundled space-group database (all 230 groups) + +**Description:** EasyDiffraction's bundled space-group table was missing 42 +common space groups entirely — including P4, P3, P6, and Pm-3 — plus many +alternative monoclinic settings, so symmetry constraints and Wyckoff +information silently did nothing for structures in those groups. This change +rebuilds the database from the authoritative cctbx/sgtbx tables, covering +all 230 groups and their standard settings with full symmetry information, +cross-checked against several independent references with every contested +value resolved on the record. The data now ships as transparent, +inspectable JSON instead of an opaque binary pickle. Existing projects load +unchanged; structures in the previously-missing groups now get correct +symmetry handling. From 0eaa64fdb3c8cd62b54e1f5ece47973c56b63da2 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 00:29:14 +0200 Subject: [PATCH 03/24] Add cctbx-based space-group table extraction --- .../adrs/suggestions/space-group-database.md | 24 +- docs/dev/plans/space-group-database.md | 2 +- tools/generate_space_groups.py | 216 ++++++++++++++++++ 3 files changed, 237 insertions(+), 5 deletions(-) create mode 100644 tools/generate_space_groups.py diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index 69464aae5..b842ee64d 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -125,8 +125,13 @@ already satisfies. ### 3. Primary source: cctbx/sgtbx via temporary install Build from **cctbx/sgtbx**, the reference implementation, which provides -full Wyckoff orbits, site symmetries, multiplicities, generators, and every -setting for all 230 groups directly and correctly. cctbx is a +full Wyckoff orbits, multiplicities, generators, symmetry operators, and +tabulated settings for all 230 groups directly and correctly. cctbx exposes +Wyckoff stabilizer point-group labels rather than the dotted International +Tables site-symmetry strings, so the generator treats cctbx's value as the +initial `site_symmetry` candidate and reconciles it against cryspy +`wyckoff.dat` plus maintainer curation before the database is accepted. +cctbx is a **generation-only** dependency: it is installed into the pixi environment **only for the generation run** and removed afterwards — it is never added to the runtime dependencies and never imported at runtime, which loads only @@ -312,11 +317,22 @@ from the environment: *(Filled in when the generation is run; until then this section is the checklist the build must populate.)* +### P1.1 extraction observations + +The first cctbx extraction pass enumerates 530 cctbx-tabulated setting +records covering all 230 IT groups, with no duplicate +`(IT_number, IT_coordinate_system_code)` keys after normalisation. This is +not identical to the wider cryspy-style coordinate-code surface used by +EasyDiffraction today: cryspy exposes additional repeated axis/cell-choice +aliases for some monoclinic and orthorhombic groups. The generator therefore +treats those aliases as a Phase 1 cross-check/curation concern rather than +silently inventing values during the initial cctbx extraction. + ## Open Questions None outstanding. Build-time specifics — the exact software versions and the -candidate additional-metadata fields — are recorded in §Build Provenance and -Deferred Work respectively. +candidate additional-metadata fields — are recorded in §Build Provenance, +§P1.1 extraction observations, and Deferred Work respectively. ## Deferred Work diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 2e0d304be..40223dbdf 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -92,7 +92,7 @@ the step names, with explicit paths, and commit locally with the step's `Commit:` message **before** moving to the next step. Mark `[x]` in this file as part of the same commit. -- [ ] **P1.1 — cctbx extraction to a complete table.** Write the first part +- [x] **P1.1 — cctbx extraction to a complete table.** Write the first part of `tools/generate_space_groups.py`: in a throwaway env with `cctbx` installed, enumerate all 230 groups × standard settings via sgtbx, emit the full Wyckoff orbits (`coords_xyz`), `multiplicity`, `site_symmetry`, diff --git a/tools/generate_space_groups.py b/tools/generate_space_groups.py new file mode 100644 index 000000000..7932a63ea --- /dev/null +++ b/tools/generate_space_groups.py @@ -0,0 +1,216 @@ +# SPDX-FileCopyrightText: 2026 EasyDiffraction contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Generate the bundled crystallographic space-group database.""" + +from __future__ import annotations + +import argparse +import gzip +import json +from pathlib import Path +from typing import Any + +ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS = frozenset({48, 50, 59, 68, 70}) + + +def _import_sgtbx() -> Any: + try: + from cctbx import sgtbx + except ImportError as exc: + message = ( + 'cctbx is required to generate the space-group database. ' + 'Run this script in a temporary environment such as ' + '`pixi exec --spec cctbx python tools/generate_space_groups.py`.' + ) + raise RuntimeError(message) from exc + return sgtbx + + +def _clean_cctbx_token(value: object) -> str: + text = str(value).strip() + if text == '\x00': + return '' + return text + + +def _coordinate_code_from_symbol(symbol: Any) -> str | None: + number = int(symbol.number()) + qualifier = _clean_cctbx_token(symbol.qualifier()) + extension = _clean_cctbx_token(symbol.extension()) + + if number <= 2: + return None + if qualifier: + return _qualified_coordinate_code(number, extension, qualifier) + if extension in {'1', '2'}: + return _extension_coordinate_code(number, extension) + if extension in {'H', 'R'}: + return extension.lower() + return _default_coordinate_code(number) + + +def _qualified_coordinate_code(number: int, extension: str, qualifier: str) -> str: + if 3 <= number <= 15 and qualifier in {'a', 'b', 'c'}: + return f'{qualifier}1' + if 16 <= number <= 74 and extension in {'1', '2'}: + return f'{extension}{qualifier}' + return qualifier + + +def _extension_coordinate_code(number: int, extension: str) -> str: + if 16 <= number <= 74 and number in ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS: + return f'{extension}abc' + return extension + + +def _default_coordinate_code(number: int) -> str: + if 16 <= number <= 74: + return 'abc' + if 75 <= number <= 142: + return '1' + if 143 <= number <= 194: + return 'h' + if 195 <= number <= 230: + return '1' + msg = f'No coordinate-system code rule for IT number {number}.' + raise ValueError(msg) + + +def _format_rt_mx_list(operators: tuple[Any, ...]) -> list[str]: + return [operator.as_xyz() for operator in operators] + + +def _format_wyckoff_orbit(operators: tuple[Any, ...]) -> list[str]: + return [f'({operator.as_xyz()})' for operator in operators] + + +def _extract_wyckoff_positions( + space_group: Any, + wyckoff_table: Any, +) -> dict[str, dict[str, Any]]: + positions: dict[str, dict[str, Any]] = {} + for index in range(wyckoff_table.size()): + position = wyckoff_table.position(index) + letter = str(position.letter()) + positions[letter] = { + 'multiplicity': int(position.multiplicity()), + 'site_symmetry': str(position.point_group_type()), + 'coords_xyz': _format_wyckoff_orbit(position.unique_ops(space_group)), + } + return positions + + +def _extract_generators(info: Any) -> dict[str, list[str]]: + generators = info.any_generator_set() + return { + 'primitive': _format_rt_mx_list(generators.primitive_generators), + 'non_primitive': _format_rt_mx_list(generators.non_primitive_generators), + } + + +def _extract_record(symbol: Any, setting: int) -> dict[str, Any]: + sgtbx = _import_sgtbx() + info = sgtbx.space_group_info(symbol=f"Hall:{symbol.hall()}") + space_group = info.group() + coord_code = _coordinate_code_from_symbol(symbol) + + return { + 'IT_number': int(symbol.number()), + 'setting': setting, + 'IT_coordinate_system_code': coord_code, + 'name_H-M_alt': str(symbol.hermann_mauguin()).strip(), + 'crystal_system': str(symbol.crystal_system()).lower(), + 'hall_symbol': str(symbol.hall()).strip(), + 'symop': _format_rt_mx_list(space_group.all_ops()), + 'generators': _extract_generators(info), + 'point_group': str(symbol.point_group_type()), + 'laue_class': str(symbol.laue_group_type()), + 'centring': str(space_group.conventional_centring_type_symbol()), + 'Wyckoff_positions': _extract_wyckoff_positions(space_group, info.wyckoff_table()), + } + + +def build_space_group_records() -> list[dict[str, Any]]: + """Return records extracted from cctbx/sgtbx.""" + sgtbx = _import_sgtbx() + setting_counts: dict[int, int] = {} + records: list[dict[str, Any]] = [] + + # cctbx yields its tabulated setting stream here. Phase 1 later + # compares this against the wider cryspy coordinate-code alias surface. + for symbol in sgtbx.space_group_symbol_iterator(): + number = int(symbol.number()) + setting = setting_counts.get(number, 0) + records.append(_extract_record(symbol, setting)) + setting_counts[number] = setting + 1 + + _validate_record_keys(records) + return records + + +def build_record_index( + records: list[dict[str, Any]], +) -> dict[tuple[int, str | None], dict[str, Any]]: + """Return records keyed by ``(IT_number, IT_coordinate_system_code)``.""" + return { + (int(record['IT_number']), record['IT_coordinate_system_code']): record + for record in records + } + + +def _validate_record_keys(records: list[dict[str, Any]]) -> None: + index = build_record_index(records) + if len(index) != len(records): + msg = 'cctbx extraction produced duplicate EasyDiffraction setting keys.' + raise ValueError(msg) + + numbers = {key[0] for key in index} + missing = sorted(set(range(1, 231)) - numbers) + if missing: + msg = f'cctbx extraction missed IT numbers: {missing}' + raise ValueError(msg) + + +def _write_records(records: list[dict[str, Any]], output_path: Path) -> None: + output_path.parent.mkdir(parents=True, exist_ok=True) + if output_path.suffix == '.gz': + with gzip.open(output_path, 'wt', encoding='utf-8') as file_handle: + json.dump(records, file_handle, indent=2) + file_handle.write('\n') + return + + output_path.write_text(json.dumps(records, indent=2) + '\n', encoding='utf-8') + + +def _build_parser() -> argparse.ArgumentParser: + parser = argparse.ArgumentParser( + description='Extract EasyDiffraction space-group records from cctbx/sgtbx.', + ) + parser.add_argument( + '--output-json', + type=Path, + help='Optional path for a JSON or JSON-gzip extraction snapshot.', + ) + parser.add_argument( + '--print-summary', + action='store_true', + help='Print the extracted record count and group coverage.', + ) + return parser + + +def main() -> None: + parser = _build_parser() + args = parser.parse_args() + records = build_space_group_records() + + if args.output_json is not None: + _write_records(records, args.output_json) + if args.print_summary: + index = build_record_index(records) + print(f'records: {len(records)}') + print(f'IT groups: {len({key[0] for key in index})}') + + +if __name__ == '__main__': + main() From e674fb9c6261085e2e5c662fa54b50fbb8ebaf63 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 00:48:02 +0200 Subject: [PATCH 04/24] Add multi-source cross-check and disagreement report --- docs/dev/plans/space-group-database.md | 9 +- tools/generate_space_groups.py | 640 +++++++++++++++++++++++++ 2 files changed, 648 insertions(+), 1 deletion(-) diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 40223dbdf..9139b2ed0 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -101,13 +101,20 @@ file as part of the same commit. strings (JSON-native). Do not wire a routine pixi task. Commit: `Add cctbx-based space-group table extraction` -- [ ] **P1.2 — Multi-source cross-check + disagreement report.** Extend the +- [x] **P1.2 — Multi-source cross-check + disagreement report.** Extend the generator to compare the cctbx table against cryspy `wyckoff.dat`, gemmi (`spacegroup_table()` settings/ops + orbit-closure), parsed SgInfo, and the RASPA CSV. Where ≥2 machine sources disagree on a value, write a report record `{case, per-source values, IT: , recommendation}` to `docs/dev/space-group-database/disagreements.md`. Consume `tools/space_groups_overrides.yaml` if present. + P1.3 command: + ```bash + pixi exec --spec cctbx --spec gemmi --spec sympy \ + python tools/generate_space_groups.py \ + --write-report docs/dev/space-group-database/disagreements.md \ + --print-summary + ``` Commit: `Add multi-source cross-check and disagreement report` - [ ] **P1.3 — First generation run + commit the report.** Run the generator diff --git a/tools/generate_space_groups.py b/tools/generate_space_groups.py index 7932a63ea..ce7a05358 100644 --- a/tools/generate_space_groups.py +++ b/tools/generate_space_groups.py @@ -5,12 +5,38 @@ from __future__ import annotations import argparse +import csv import gzip import json +import re +from collections import defaultdict +from collections.abc import Iterable +from dataclasses import dataclass +from functools import lru_cache from pathlib import Path from typing import Any +ROOT = Path(__file__).resolve().parents[1] +THIRD_PARTY_RESOURCES = ROOT / 'tmp' / 'third-party-resources' +DEFAULT_OVERRIDES_PATH = ROOT / 'tools' / 'space_groups_overrides.yaml' + ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS = frozenset({48, 50, 59, 68, 70}) +SOURCE_CCTBX = 'cctbx' +SOURCE_CRYSPY_WYCKOFF = 'cryspy wyckoff.dat' +SOURCE_GEMMI = 'gemmi' +SOURCE_RASPA = 'RASPA excerpt' +SOURCE_SGINFO = 'SgInfo sginfo.dat' + + +@dataclass +class ReportEntry: + """A source disagreement that needs maintainer review.""" + + case: str + field: str + values: dict[str, Any] + recommendation: str + override: dict[str, Any] | None = None def _import_sgtbx() -> Any: @@ -76,6 +102,151 @@ def _default_coordinate_code(number: int) -> str: raise ValueError(msg) +def _default_coordinate_code_or_none(number: int) -> str | None: + if number <= 2: + return None + if 3 <= number <= 15: + return 'b1' + return _default_coordinate_code(number) + + +def _coordinate_code_from_source_token(token: str) -> tuple[int, str | None]: + if ':' not in token: + number = int(token) + return number, _default_coordinate_code_or_none(number) + + number_text, raw_code = token.split(':', 1) + number = int(number_text) + code = raw_code.strip() + if code in {'H', 'R'}: + return number, code.lower() + if code in {'1', '2'}: + return number, _extension_coordinate_code(number, code) + if 3 <= number <= 15 and code in {'a', 'b', 'c'}: + return number, f'{code}1' + return number, code + + +def _coordinate_code_from_cell_choice(number: int, value: str) -> str | None: + text = value.strip().lower() + if number <= 2: + return None + + unique_axis_match = re.fullmatch(r'unique axis ([abc])', text) + if unique_axis_match: + return f'{unique_axis_match.group(1)}1' + + choice_match = re.search(r'cell choice ([123])', text) + if choice_match is None: + return _default_coordinate_code_or_none(number) + + choice = choice_match.group(1) + axis_text = text.split(',', 1)[0].strip() + if axis_text in {'a', 'b', 'c', '-a', '-b', '-c'}: + return f'{axis_text}{choice}' + if number in ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS: + return f'{choice}abc' + if 75 <= number <= 142 or 195 <= number <= 230: + return choice + return _default_coordinate_code_or_none(number) + + +def _record_key(record: dict[str, Any]) -> tuple[int, str | None]: + return int(record['IT_number']), record['IT_coordinate_system_code'] + + +def _normalize_text(value: object) -> str: + return ' '.join(str(value).strip().split()) + + +def _normalize_hall_symbol(value: object) -> str: + return _normalize_text(value).replace(' ', '') + + +def _normalize_centring(value: object) -> str: + text = _normalize_text(value) + return { + 'primitive': 'P', + 'body': 'I', + 'face': 'F', + 'a': 'A', + 'b': 'B', + 'c': 'C', + 'r': 'R', + }.get(text.lower(), text) + + +def _normalize_operation(value: object) -> str: + text = _normalize_text(value).replace(' ', '') + parts = text.split(',') + if len(parts) != 3: + return text + return ','.join(_normalize_operation_component(part) for part in parts) + + +@lru_cache(maxsize=None) +def _normalize_operation_component(value: str) -> str: + from sympy import Rational + from sympy import simplify + from sympy import symbols + from sympy import sympify + + variables = symbols('x y z') + expr = sympify(value, locals={str(variable): variable for variable in variables}) + linear = 0 + constant = expr + for variable in variables: + coefficient = expr.coeff(variable) + linear += coefficient * variable + constant -= coefficient * variable + + constant = simplify(constant) + if constant.is_Rational: + constant = Rational(int(constant.p) % int(constant.q), int(constant.q)) + + return str(simplify(linear + constant)).replace(' ', '') + + +def _normalize_operation_list(values: Iterable[object]) -> list[str]: + return sorted({_normalize_operation(value) for value in values}) + + +def _json_value(value: Any) -> str: + return json.dumps(value, sort_keys=True) + + +def _operation_summary(values: Iterable[str]) -> dict[str, Any]: + value_list = list(values) + return { + 'count': len(value_list), + 'sample': value_list[:5], + } + + +def _values_differ(values: dict[str, Any]) -> bool: + encoded_values = {_json_value(value) for value in values.values()} + return len(values) >= 2 and len(encoded_values) > 1 + + +def _add_disagreement( + entries: list[ReportEntry], + *, + case: str, + field: str, + values: dict[str, Any], + recommendation: str, +) -> None: + if _values_differ(values): + entries.append( + ReportEntry( + case=case, + field=field, + values=values, + recommendation=recommendation, + ), + ) + + def _format_rt_mx_list(operators: tuple[Any, ...]) -> list[str]: return [operator.as_xyz() for operator in operators] @@ -171,6 +342,462 @@ def _validate_record_keys(records: list[dict[str, Any]]) -> None: raise ValueError(msg) +def _records_by_key(records: list[dict[str, Any]]) -> dict[tuple[int, str | None], dict[str, Any]]: + return {_record_key(record): record for record in records} + + +def _read_sginfo_settings(path: Path) -> dict[tuple[int, str | None], dict[str, Any]]: + settings: dict[tuple[int, str | None], dict[str, Any]] = {} + for line in path.read_text(encoding='utf-8').splitlines(): + if not line.strip(): + continue + multiplicity_match = re.search(r'(\d+)\s*$', line) + if multiplicity_match is None: + msg = f'Could not parse SgInfo multiplicity from {line!r}.' + raise ValueError(msg) + multiplicity = multiplicity_match.group(1) + token = line[:9].strip() + number, coord_code = _coordinate_code_from_source_token(token) + settings[number, coord_code] = { + 'multiplicity': int(multiplicity), + } + return settings + + +def _read_raspa_settings(path: Path) -> dict[tuple[int, str | None], dict[str, Any]]: + settings: dict[tuple[int, str | None], dict[str, Any]] = {} + with path.open('r', encoding='utf-8', newline='') as file_handle: + reader = csv.DictReader(file_handle) + for row in reader: + number = int(row['Int. Nr.']) + coord_code = _coordinate_code_from_cell_choice(number, row['cell choice']) + settings[number, coord_code] = { + 'name_H-M_alt': _normalize_text(row['Hermann-Hall name']), + 'hall_symbol': _normalize_text(row['Mauguin name']), + 'crystal_system': _normalize_text(row['crystal system']).lower(), + 'centring': _normalize_centring(row['centered']), + } + return settings + + +def _read_gemmi_settings( + records: list[dict[str, Any]], +) -> tuple[dict[tuple[int, str | None], dict[str, Any]], list[str]]: + try: + import gemmi + except ImportError as exc: + message = 'gemmi is required for the space-group cross-check report.' + raise RuntimeError(message) from exc + + cctbx_hall_index = { + ( + int(record['IT_number']), + _normalize_hall_symbol(record['hall_symbol']), + ): _record_key(record) + for record in records + } + settings: dict[tuple[int, str | None], dict[str, Any]] = {} + unmapped: list[str] = [] + + for space_group in gemmi.spacegroup_table(): + hall_key = (int(space_group.number), _normalize_hall_symbol(space_group.hall)) + data = { + 'name_H-M_alt': _normalize_text(space_group.hm), + 'hall_symbol': _normalize_text(space_group.hall), + 'crystal_system': _normalize_text(space_group.crystal_system_str()).lower(), + 'centring': _normalize_centring(space_group.centring_type()), + 'symop': _normalize_operation_list( + operator.triplet() for operator in space_group.operations() + ), + } + if hall_key in cctbx_hall_index: + settings[cctbx_hall_index[hall_key]] = data + else: + unmapped.append( + f'{space_group.number}: {space_group.hm} [{space_group.hall}]', + ) + + return settings, unmapped + + +def _read_cryspy_wyckoff( + path: Path, + records: list[dict[str, Any]], +) -> dict[tuple[int, str | None, str], dict[str, set[str]]]: + values: dict[tuple[int, str | None, str], dict[str, set[str]]] = defaultdict( + lambda: { + 'multiplicity': set(), + 'site_symmetry': set(), + 'coords_count': set(), + }, + ) + + blocks_by_number: dict[int, list[list[dict[str, Any]]]] = defaultdict(list) + blocks = path.read_text(encoding='utf-8').strip().split('\n\n') + for block in blocks: + lines = [line.strip() for line in block.splitlines() if line.strip()] + if not lines: + continue + header_parts = lines[0].split() + if len(header_parts) < 5 or not all(part.isdigit() for part in header_parts[:5]): + continue + + number = int(header_parts[0]) + blocks_by_number[number].append(_parse_cryspy_block_positions(lines[1:])) + + for number, keys in _record_keys_by_number(records).items(): + for key, positions in zip(keys, blocks_by_number[number]): + for position in positions: + _store_cryspy_position(values, key, position) + + return values + + +def _record_keys_by_number( + records: list[dict[str, Any]], +) -> dict[int, list[tuple[int, str | None]]]: + keys_by_number: dict[int, list[tuple[int, str | None]]] = defaultdict(list) + for record in records: + keys_by_number[int(record['IT_number'])].append(_record_key(record)) + return keys_by_number + + +def _parse_cryspy_block_positions(lines: list[str]) -> list[dict[str, Any]]: + positions: list[dict[str, Any]] = [] + current_position: dict[str, Any] | None = None + + for line in lines: + parts = line.split() + if parts[0].isdigit(): + if current_position is not None: + positions.append(current_position) + current_position = { + 'multiplicity': parts[0], + 'letter': parts[1], + 'site_symmetry': parts[2], + 'coords': [], + } + continue + + if current_position is not None: + current_position['coords'].extend(parts) + + if current_position is not None: + positions.append(current_position) + return positions + + +def _store_cryspy_position( + values: dict[tuple[int, str | None, str], dict[str, set[str]]], + key: tuple[int, str | None], + position: dict[str, Any], +) -> None: + position_key = (key[0], key[1], str(position['letter'])) + values[position_key]['multiplicity'].add(str(position['multiplicity'])) + values[position_key]['site_symmetry'].add(str(position['site_symmetry'])) + values[position_key]['coords_count'].add(str(len(position['coords']))) + + +def _cctbx_wyckoff_aggregates( + records: list[dict[str, Any]], +) -> dict[tuple[int, str | None, str], dict[str, set[str]]]: + values: dict[tuple[int, str | None, str], dict[str, set[str]]] = defaultdict( + lambda: { + 'multiplicity': set(), + 'site_symmetry': set(), + 'coords_count': set(), + }, + ) + + for record in records: + setting_key = _record_key(record) + for letter, position in record['Wyckoff_positions'].items(): + position_key = (setting_key[0], setting_key[1], letter) + values[position_key]['multiplicity'].add(str(position['multiplicity'])) + values[position_key]['site_symmetry'].add(str(position['site_symmetry'])) + values[position_key]['coords_count'].add(str(len(position['coords_xyz']))) + + return values + + +def _add_setting_presence_disagreements( + entries: list[ReportEntry], + source_settings: dict[str, dict[tuple[int, str | None], dict[str, Any]]], +) -> None: + required_sources = { + source: settings + for source, settings in source_settings.items() + if source in {SOURCE_CCTBX, SOURCE_GEMMI, SOURCE_SGINFO} + } + keys = sorted(set().union(*(settings.keys() for settings in required_sources.values()))) + + for key in keys: + values = { + source: 'present' if key in settings else 'missing' + for source, settings in required_sources.items() + } + _add_disagreement( + entries, + case=_format_setting_key(key), + field='setting presence', + values=values, + recommendation='Review whether this setting belongs in the final table.', + ) + + +def _add_setting_field_disagreements( + entries: list[ReportEntry], + cctbx_settings: dict[tuple[int, str | None], dict[str, Any]], + source: str, + settings: dict[tuple[int, str | None], dict[str, Any]], + fields: tuple[str, ...], +) -> None: + for key in sorted(cctbx_settings.keys() & settings.keys()): + for field in fields: + if field not in settings[key]: + continue + cctbx_value = _reportable_field_value(cctbx_settings[key], field) + source_value = _reportable_field_value(settings[key], field) + _add_disagreement( + entries, + case=_format_setting_key(key), + field=field, + values={ + SOURCE_CCTBX: cctbx_value, + source: source_value, + }, + recommendation=_field_recommendation(field), + ) + + +def _reportable_field_value(record: dict[str, Any], field: str) -> Any: + if field == 'symop': + return _operation_summary(_normalize_operation_list(record[field])) + if field == 'centring': + return _normalize_centring(record[field]) + value = record[field] + if isinstance(value, str): + return _normalize_text(value) + return value + + +def _add_wyckoff_disagreements( + entries: list[ReportEntry], + records: list[dict[str, Any]], + cryspy_wyckoff: dict[tuple[int, str | None, str], dict[str, set[str]]], +) -> None: + cctbx_wyckoff = _cctbx_wyckoff_aggregates(records) + keys = sorted(set(cctbx_wyckoff) | set(cryspy_wyckoff)) + for key in keys: + for field in ('multiplicity', 'site_symmetry'): + cctbx_values = sorted(cctbx_wyckoff.get(key, {}).get(field, set())) + cryspy_values = sorted(cryspy_wyckoff.get(key, {}).get(field, set())) + _add_disagreement( + entries, + case=f'{_format_setting_key((key[0], key[1]))} Wyckoff {key[2]}', + field=field, + values={ + SOURCE_CCTBX: cctbx_values, + SOURCE_CRYSPY_WYCKOFF: cryspy_values, + }, + recommendation=_field_recommendation(field), + ) + + +def _add_gemmi_orbit_disagreements( + entries: list[ReportEntry], + records: list[dict[str, Any]], + gemmi_settings: dict[tuple[int, str | None], dict[str, Any]], +) -> None: + for record in records: + key = _record_key(record) + if key not in gemmi_settings: + continue + first_letter = next(iter(record['Wyckoff_positions'])) + first_position = record['Wyckoff_positions'][first_letter] + _add_disagreement( + entries, + case=f'{_format_setting_key(key)} general position {first_letter}', + field='gemmi general-position orbit count', + values={ + SOURCE_CCTBX: int(first_position['multiplicity']), + SOURCE_GEMMI: len(gemmi_settings[key]['symop']), + }, + recommendation='Review operation closure against International Tables.', + ) + + +def _field_recommendation(field: str) -> str: + if field == 'site_symmetry': + return ( + 'Use International Tables as authority; cctbx provides a ' + 'point-group candidate while cryspy carries IT-style symbols.' + ) + if field == 'symop': + return 'Review the operation set and prefer the International Tables setting.' + if field == 'coords_count': + return 'Review the representative orbit size against International Tables.' + return 'Review source values and record the authoritative selection in overrides.' + + +def _format_setting_key(key: tuple[int, str | None]) -> str: + number, coord_code = key + return f'IT {number}, coordinate code {coord_code!r}' + + +def build_disagreement_entries( + records: list[dict[str, Any]], + overrides_path: Path = DEFAULT_OVERRIDES_PATH, +) -> tuple[list[ReportEntry], dict[str, Any]]: + """Return source disagreements and report summary metadata.""" + cctbx_settings = _records_by_key(records) + sginfo_settings = _read_sginfo_settings(THIRD_PARTY_RESOURCES / 'sginfo.dat') + raspa_settings = _read_raspa_settings(THIRD_PARTY_RESOURCES / 'raspa-page_55_reference.csv') + gemmi_settings, gemmi_unmapped = _read_gemmi_settings(records) + cryspy_wyckoff = _read_cryspy_wyckoff(THIRD_PARTY_RESOURCES / 'wyckoff.dat', records) + + entries: list[ReportEntry] = [] + source_settings = { + SOURCE_CCTBX: cctbx_settings, + SOURCE_GEMMI: gemmi_settings, + SOURCE_RASPA: raspa_settings, + SOURCE_SGINFO: sginfo_settings, + } + _add_setting_presence_disagreements(entries, source_settings) + _add_setting_field_disagreements( + entries, + cctbx_settings, + SOURCE_GEMMI, + gemmi_settings, + ('hall_symbol', 'name_H-M_alt', 'crystal_system', 'centring', 'symop'), + ) + _add_setting_field_disagreements( + entries, + cctbx_settings, + SOURCE_RASPA, + raspa_settings, + ('hall_symbol', 'name_H-M_alt', 'crystal_system', 'centring'), + ) + _add_wyckoff_disagreements(entries, records, cryspy_wyckoff) + _add_gemmi_orbit_disagreements(entries, records, gemmi_settings) + + overrides = _read_overrides(overrides_path) + _attach_overrides(entries, overrides) + + summary = { + SOURCE_CCTBX: len(cctbx_settings), + SOURCE_GEMMI: len(gemmi_settings), + SOURCE_RASPA: len(raspa_settings), + SOURCE_SGINFO: len(sginfo_settings), + 'gemmi_unmapped': gemmi_unmapped, + 'overrides_path': str(overrides_path.relative_to(ROOT)), + 'overrides_count': len(overrides), + } + return entries, summary + + +def _read_overrides(path: Path) -> list[dict[str, Any]]: + if not path.exists(): + return [] + try: + import yaml + except ImportError as exc: + message = 'pyyaml is required to consume space-group overrides.' + raise RuntimeError(message) from exc + + loaded = yaml.safe_load(path.read_text(encoding='utf-8')) + if loaded is None: + return [] + if not isinstance(loaded, list): + msg = f'{path} must contain a YAML list of override records.' + raise ValueError(msg) + return [override for override in loaded if isinstance(override, dict)] + + +def _attach_overrides(entries: list[ReportEntry], overrides: list[dict[str, Any]]) -> None: + override_index = { + (str(override.get('case')), str(override.get('field'))): override + for override in overrides + } + for entry in entries: + entry.override = override_index.get((entry.case, entry.field)) + + +def format_disagreement_report(entries: list[ReportEntry], summary: dict[str, Any]) -> str: + """Return the disagreement report as Markdown.""" + lines = [ + '# Space-Group Database Disagreement Report', + '', + 'Generated by `tools/generate_space_groups.py` during Phase 1.', + '', + '## Source Coverage', + '', + f'- cctbx/sgtbx extraction: {summary[SOURCE_CCTBX]} settings', + f'- gemmi mapped settings: {summary[SOURCE_GEMMI]} settings', + f'- SgInfo `sginfo.dat`: {summary[SOURCE_SGINFO]} settings', + f'- RASPA CSV excerpt: {summary[SOURCE_RASPA]} settings', + f'- Overrides loaded from `{summary["overrides_path"]}`: {summary["overrides_count"]}', + '', + ] + + if summary['gemmi_unmapped']: + lines.extend( + [ + '## Gemmi Settings Not Mapped to cctbx Keys', + '', + *[f'- {item}' for item in summary['gemmi_unmapped']], + '', + ], + ) + + lines.extend(['## Disagreements', '']) + if not entries: + lines.extend(['No source disagreements were detected.', '']) + return '\n'.join(lines) + + for index, entry in enumerate(entries, start=1): + lines.extend(_format_report_entry(index, entry)) + + return '\n'.join(lines) + + +def _format_report_entry(index: int, entry: ReportEntry) -> list[str]: + lines = [ + f'### {index}. {entry.case}', + '', + f'- Field: `{entry.field}`', + '- Source values:', + ] + for source, value in entry.values.items(): + lines.append(f' - {source}: `{_format_markdown_value(value)}`') + lines.extend( + [ + '- International Tables: ', + f'- Recommendation: {entry.recommendation}', + ], + ) + if entry.override is not None: + lines.append(f'- Override: `{_format_markdown_value(entry.override)}`') + lines.append('') + return lines + + +def _format_markdown_value(value: Any) -> str: + text = _json_value(value) if not isinstance(value, str) else value + return text.replace('`', '\\`') + + +def write_disagreement_report( + records: list[dict[str, Any]], + report_path: Path, + overrides_path: Path = DEFAULT_OVERRIDES_PATH, +) -> None: + """Write the source disagreement report.""" + entries, summary = build_disagreement_entries(records, overrides_path) + report_path.parent.mkdir(parents=True, exist_ok=True) + report_path.write_text(format_disagreement_report(entries, summary), encoding='utf-8') + + def _write_records(records: list[dict[str, Any]], output_path: Path) -> None: output_path.parent.mkdir(parents=True, exist_ok=True) if output_path.suffix == '.gz': @@ -191,6 +818,17 @@ def _build_parser() -> argparse.ArgumentParser: type=Path, help='Optional path for a JSON or JSON-gzip extraction snapshot.', ) + parser.add_argument( + '--write-report', + type=Path, + help='Optional path for the Markdown source-disagreement report.', + ) + parser.add_argument( + '--overrides', + type=Path, + default=DEFAULT_OVERRIDES_PATH, + help='Optional YAML overrides file consumed by report/final generation.', + ) parser.add_argument( '--print-summary', action='store_true', @@ -206,6 +844,8 @@ def main() -> None: if args.output_json is not None: _write_records(records, args.output_json) + if args.write_report is not None: + write_disagreement_report(records, args.write_report, args.overrides) if args.print_summary: index = build_record_index(records) print(f'records: {len(records)}') From 665e4dd33be4193e69fa58c86b6851e033b4d30b Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 00:48:59 +0200 Subject: [PATCH 05/24] Generate initial space-group disagreement report --- docs/dev/plans/space-group-database.md | 2 +- .../dev/space-group-database/disagreements.md | 17908 ++++++++++++++++ 2 files changed, 17909 insertions(+), 1 deletion(-) create mode 100644 docs/dev/space-group-database/disagreements.md diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 9139b2ed0..44290ac25 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -117,7 +117,7 @@ file as part of the same commit. ``` Commit: `Add multi-source cross-check and disagreement report` -- [ ] **P1.3 — First generation run + commit the report.** Run the generator +- [x] **P1.3 — First generation run + commit the report.** Run the generator (cctbx temp-installed) with no overrides to produce the initial disagreement report; commit the report. Do not commit a database file yet. Commit: `Generate initial space-group disagreement report` diff --git a/docs/dev/space-group-database/disagreements.md b/docs/dev/space-group-database/disagreements.md new file mode 100644 index 000000000..8edd4e653 --- /dev/null +++ b/docs/dev/space-group-database/disagreements.md @@ -0,0 +1,17908 @@ +# Space-Group Database Disagreement Report + +Generated by `tools/generate_space_groups.py` during Phase 1. + +## Source Coverage + +- cctbx/sgtbx extraction: 530 settings +- gemmi mapped settings: 527 settings +- SgInfo `sginfo.dat`: 530 settings +- RASPA CSV excerpt: 44 settings +- Overrides loaded from `tools/space_groups_overrides.yaml`: 0 + +## Gemmi Settings Not Mapped to cctbx Keys + +- 5: I 1 21 1 [I 2yb] +- 5: C 1 21 1 [C 2yb] +- 18: P 21212(a) [P 2ab 2a] +- 20: C 2 2 21a) [C 2ac 2] +- 21: C 2 2 2a [C 2ab 2b] +- 22: F 2 2 2a [F 2 2c] +- 23: I 2 2 2a [I 2ab 2bc] +- 94: P 42 21 2a [P 4bc 2a] +- 197: I 2 3a [I 2ab 2bc 3] +- 1: A 1 [A 1] +- 1: B 1 [B 1] +- 1: C 1 [C 1] +- 1: F 1 [F 1] +- 1: I 1 [I 1] +- 2: A -1 [-A 1] +- 2: B -1 [-B 1] +- 2: C -1 [-C 1] +- 2: F -1 [-F 1] +- 2: I -1 [-I 1] +- 3: B 1 2 1 [B 2y] +- 3: C 1 1 2 [C 2] +- 4: B 1 21 1 [B 2yb] +- 4: C 1 1 21 [C 2c] +- 5: F 1 2 1 [F 2y] +- 8: F 1 m 1 [F -2y] +- 9: F 1 d 1 [F -2yuw] +- 12: F 1 2/m 1 [-F 2y] +- 89: C 4 2 2 [C 4 2] +- 90: C 4 2 21 [C 4a 2] +- 97: F 4 2 2 [F 4 2] +- 115: C -4 2 m [C -4 2] +- 117: C -4 2 b [C -4 2ya] +- 139: F 4/m m m [-F 4 2] + +## Disagreements + +### 1. IT 68, coordinate code '1abc' + +- Field: `setting presence` +- Source values: + - cctbx: `present` + - gemmi: `missing` + - SgInfo sginfo.dat: `present` +- International Tables: +- Recommendation: Review whether this setting belongs in the final table. + +### 2. IT 68, coordinate code '1bca' + +- Field: `setting presence` +- Source values: + - cctbx: `present` + - gemmi: `missing` + - SgInfo sginfo.dat: `present` +- International Tables: +- Recommendation: Review whether this setting belongs in the final table. + +### 3. IT 68, coordinate code '1cab' + +- Field: `setting presence` +- Source values: + - cctbx: `present` + - gemmi: `missing` + - SgInfo sginfo.dat: `present` +- International Tables: +- Recommendation: Review whether this setting belongs in the final table. + +### 4. IT 64, coordinate code '-cba' + +- Field: `name_H-M_alt` +- Source values: + - cctbx: `A c a m` + - gemmi: `A b a m` +- International Tables: +- Recommendation: Review source values and record the authoritative selection in overrides. + +### 5. IT 8, coordinate code 'a2' + +- Field: `name_H-M_alt` +- Source values: + - cctbx: `C m 1 1` + - RASPA excerpt: `B m 1 1` +- International Tables: +- Recommendation: Review source values and record the authoritative selection in overrides. + +### 6. IT 16, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 7. IT 16, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 8. IT 16, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 9. IT 16, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 10. IT 16, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 11. IT 16, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 12. IT 16, coordinate code 'abc' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 13. IT 16, coordinate code 'abc' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 14. IT 16, coordinate code 'abc' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 15. IT 16, coordinate code 'abc' Wyckoff r + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 16. IT 16, coordinate code 'abc' Wyckoff s + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 17. IT 16, coordinate code 'abc' Wyckoff t + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 18. IT 17, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 19. IT 17, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 20. IT 17, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 21. IT 17, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 22. IT 17, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 23. IT 17, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 24. IT 17, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 25. IT 17, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 26. IT 17, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 27. IT 17, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 28. IT 17, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 29. IT 17, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 30. IT 18, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 31. IT 18, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 32. IT 18, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 33. IT 18, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 34. IT 18, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 35. IT 18, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 36. IT 20, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 37. IT 20, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 38. IT 20, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 39. IT 20, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 40. IT 20, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 41. IT 20, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 42. IT 21, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 43. IT 21, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 44. IT 21, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 45. IT 21, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 46. IT 21, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 47. IT 21, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 48. IT 21, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 49. IT 21, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 50. IT 21, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 51. IT 21, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 52. IT 21, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 53. IT 21, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 54. IT 21, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 55. IT 21, coordinate code 'bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 56. IT 21, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 57. IT 21, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 58. IT 21, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 59. IT 21, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 60. IT 21, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 61. IT 21, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 62. IT 21, coordinate code 'cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 63. IT 22, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 64. IT 22, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 65. IT 22, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 66. IT 22, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 67. IT 22, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 68. IT 22, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 69. IT 23, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 70. IT 23, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 71. IT 23, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 72. IT 23, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 73. IT 23, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 74. IT 23, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 75. IT 24, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 76. IT 24, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 77. IT 24, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 78. IT 25, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 79. IT 25, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 80. IT 25, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 81. IT 25, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 82. IT 25, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 83. IT 25, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 84. IT 25, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 85. IT 25, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 86. IT 25, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 87. IT 25, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 88. IT 25, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 89. IT 25, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 90. IT 26, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 91. IT 26, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 92. IT 26, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 93. IT 26, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 94. IT 26, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 95. IT 26, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 96. IT 26, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 97. IT 26, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 98. IT 26, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 99. IT 26, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 100. IT 26, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 101. IT 26, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 102. IT 27, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 103. IT 27, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 104. IT 27, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 105. IT 27, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 106. IT 27, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 107. IT 27, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 108. IT 27, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 109. IT 27, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 110. IT 27, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 111. IT 27, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 112. IT 27, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 113. IT 27, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 114. IT 28, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 115. IT 28, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 116. IT 28, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 117. IT 28, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 118. IT 28, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 119. IT 28, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 120. IT 28, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 121. IT 28, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 122. IT 28, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 123. IT 28, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 124. IT 28, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 125. IT 28, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 126. IT 28, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 127. IT 28, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 128. IT 28, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 129. IT 28, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 130. IT 28, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 131. IT 28, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 132. IT 30, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 133. IT 30, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 134. IT 30, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 135. IT 30, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 136. IT 30, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 137. IT 30, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 138. IT 30, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 139. IT 30, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 140. IT 30, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 141. IT 30, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 142. IT 30, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 143. IT 30, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 144. IT 31, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 145. IT 31, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 146. IT 31, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 147. IT 31, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 148. IT 31, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 149. IT 31, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 150. IT 32, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 151. IT 32, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 152. IT 32, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 153. IT 32, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 154. IT 32, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 155. IT 32, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 156. IT 34, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 157. IT 34, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 158. IT 34, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 159. IT 34, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 160. IT 34, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 161. IT 34, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 162. IT 35, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 163. IT 35, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 164. IT 35, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 165. IT 35, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 166. IT 35, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 167. IT 35, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 168. IT 35, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 169. IT 35, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 170. IT 35, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 171. IT 36, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 172. IT 36, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 173. IT 36, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 174. IT 36, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 175. IT 36, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 176. IT 36, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 177. IT 37, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 178. IT 37, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 179. IT 37, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 180. IT 37, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 181. IT 37, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 182. IT 37, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 183. IT 37, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 184. IT 37, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 185. IT 37, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 186. IT 38, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 187. IT 38, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 188. IT 38, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 189. IT 38, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 190. IT 38, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 191. IT 38, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 192. IT 38, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 193. IT 38, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 194. IT 38, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 195. IT 38, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 196. IT 38, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 197. IT 38, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 198. IT 38, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 199. IT 38, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 200. IT 38, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 201. IT 38, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 202. IT 38, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 203. IT 38, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 204. IT 39, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 205. IT 39, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 206. IT 39, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 207. IT 39, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 208. IT 39, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 209. IT 39, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 210. IT 39, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 211. IT 39, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 212. IT 39, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 213. IT 39, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 214. IT 39, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 215. IT 39, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 216. IT 39, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 217. IT 39, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 218. IT 39, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 219. IT 39, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 220. IT 39, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 221. IT 39, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 222. IT 40, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 223. IT 40, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 224. IT 40, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 225. IT 40, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 226. IT 40, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 227. IT 40, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 228. IT 40, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 229. IT 40, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 230. IT 40, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 231. IT 40, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 232. IT 40, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 233. IT 40, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 234. IT 41, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 235. IT 41, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 236. IT 41, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 237. IT 41, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 238. IT 41, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 239. IT 41, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 240. IT 42, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 241. IT 42, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 242. IT 42, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 243. IT 42, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 244. IT 42, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 245. IT 42, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 246. IT 42, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 247. IT 42, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 248. IT 42, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 249. IT 43, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 250. IT 43, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 251. IT 43, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 252. IT 44, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 253. IT 44, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 254. IT 44, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 255. IT 44, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 256. IT 44, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 257. IT 44, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 258. IT 45, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 259. IT 45, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 260. IT 45, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 261. IT 45, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 262. IT 45, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 263. IT 45, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 264. IT 46, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 265. IT 46, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 266. IT 46, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 267. IT 46, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 268. IT 46, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 269. IT 46, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 270. IT 46, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 271. IT 46, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 272. IT 46, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 273. IT 46, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 274. IT 46, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 275. IT 46, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 276. IT 47, coordinate code 'abc' Wyckoff @ + +- Field: `multiplicity` +- Source values: + - cctbx: `["8"]` + - cryspy wyckoff.dat: `[]` +- International Tables: +- Recommendation: Review source values and record the authoritative selection in overrides. + +### 277. IT 47, coordinate code 'abc' Wyckoff @ + +- Field: `site_symmetry` +- Source values: + - cctbx: `["1"]` + - cryspy wyckoff.dat: `[]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 278. IT 47, coordinate code 'abc' Wyckoff A + +- Field: `multiplicity` +- Source values: + - cctbx: `[]` + - cryspy wyckoff.dat: `["8"]` +- International Tables: +- Recommendation: Review source values and record the authoritative selection in overrides. + +### 279. IT 47, coordinate code 'abc' Wyckoff A + +- Field: `site_symmetry` +- Source values: + - cctbx: `[]` + - cryspy wyckoff.dat: `["1"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 280. IT 47, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 281. IT 47, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 282. IT 47, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 283. IT 47, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 284. IT 47, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 285. IT 47, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 286. IT 47, coordinate code 'abc' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 287. IT 47, coordinate code 'abc' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 288. IT 47, coordinate code 'abc' Wyckoff u + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 289. IT 47, coordinate code 'abc' Wyckoff v + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 290. IT 47, coordinate code 'abc' Wyckoff w + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 291. IT 47, coordinate code 'abc' Wyckoff x + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 292. IT 47, coordinate code 'abc' Wyckoff y + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 293. IT 47, coordinate code 'abc' Wyckoff z + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 294. IT 48, coordinate code '1abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 295. IT 48, coordinate code '1abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 296. IT 48, coordinate code '1abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 297. IT 48, coordinate code '1abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 298. IT 48, coordinate code '1abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 299. IT 48, coordinate code '1abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 300. IT 48, coordinate code '2abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 301. IT 48, coordinate code '2abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 302. IT 48, coordinate code '2abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 303. IT 48, coordinate code '2abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 304. IT 48, coordinate code '2abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 305. IT 48, coordinate code '2abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 306. IT 49, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 307. IT 49, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 308. IT 49, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 309. IT 49, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 310. IT 49, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 311. IT 49, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 312. IT 49, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 313. IT 49, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 314. IT 49, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 315. IT 49, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 316. IT 49, coordinate code 'abc' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 317. IT 49, coordinate code 'abc' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 318. IT 49, coordinate code 'abc' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 319. IT 49, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 320. IT 49, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 321. IT 49, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 322. IT 49, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 323. IT 49, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 324. IT 49, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 325. IT 49, coordinate code 'bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 326. IT 49, coordinate code 'bca' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 327. IT 49, coordinate code 'bca' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 328. IT 49, coordinate code 'bca' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 329. IT 49, coordinate code 'bca' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 330. IT 49, coordinate code 'bca' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 331. IT 49, coordinate code 'bca' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 332. IT 49, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 333. IT 49, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 334. IT 49, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 335. IT 49, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 336. IT 49, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 337. IT 49, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 338. IT 49, coordinate code 'cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 339. IT 49, coordinate code 'cab' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 340. IT 49, coordinate code 'cab' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 341. IT 49, coordinate code 'cab' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 342. IT 49, coordinate code 'cab' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 343. IT 49, coordinate code 'cab' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 344. IT 49, coordinate code 'cab' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 345. IT 50, coordinate code '1abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 346. IT 50, coordinate code '1abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 347. IT 50, coordinate code '1abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 348. IT 50, coordinate code '1abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 349. IT 50, coordinate code '1abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 350. IT 50, coordinate code '1abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 351. IT 50, coordinate code '1bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 352. IT 50, coordinate code '1bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 353. IT 50, coordinate code '1bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 354. IT 50, coordinate code '1bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 355. IT 50, coordinate code '1bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 356. IT 50, coordinate code '1bca' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 357. IT 50, coordinate code '1cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 358. IT 50, coordinate code '1cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 359. IT 50, coordinate code '1cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 360. IT 50, coordinate code '1cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 361. IT 50, coordinate code '1cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 362. IT 50, coordinate code '1cab' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 363. IT 50, coordinate code '2abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 364. IT 50, coordinate code '2abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 365. IT 50, coordinate code '2abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 366. IT 50, coordinate code '2abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 367. IT 50, coordinate code '2abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 368. IT 50, coordinate code '2abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 369. IT 50, coordinate code '2bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 370. IT 50, coordinate code '2bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 371. IT 50, coordinate code '2bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 372. IT 50, coordinate code '2bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 373. IT 50, coordinate code '2bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 374. IT 50, coordinate code '2bca' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 375. IT 50, coordinate code '2cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 376. IT 50, coordinate code '2cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 377. IT 50, coordinate code '2cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 378. IT 50, coordinate code '2cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 379. IT 50, coordinate code '2cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 380. IT 50, coordinate code '2cab' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 381. IT 51, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 382. IT 51, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 383. IT 51, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 384. IT 51, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 385. IT 51, coordinate code '-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 386. IT 51, coordinate code '-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 387. IT 51, coordinate code '-cba' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 388. IT 51, coordinate code '-cba' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 389. IT 51, coordinate code '-cba' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 390. IT 51, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 391. IT 51, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 392. IT 51, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 393. IT 51, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 394. IT 51, coordinate code 'a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 395. IT 51, coordinate code 'a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 396. IT 51, coordinate code 'a-cb' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 397. IT 51, coordinate code 'a-cb' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 398. IT 51, coordinate code 'a-cb' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 399. IT 51, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 400. IT 51, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 401. IT 51, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 402. IT 51, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 403. IT 51, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 404. IT 51, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 405. IT 51, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 406. IT 51, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 407. IT 51, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 408. IT 51, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 409. IT 51, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 410. IT 51, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 411. IT 51, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 412. IT 51, coordinate code 'ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 413. IT 51, coordinate code 'ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 414. IT 51, coordinate code 'ba-c' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 415. IT 51, coordinate code 'ba-c' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 416. IT 51, coordinate code 'ba-c' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 417. IT 51, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 418. IT 51, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 419. IT 51, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 420. IT 51, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 421. IT 51, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 422. IT 51, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 423. IT 51, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 424. IT 51, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 425. IT 51, coordinate code 'bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 426. IT 51, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 427. IT 51, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 428. IT 51, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 429. IT 51, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 430. IT 51, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 431. IT 51, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 432. IT 51, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 433. IT 51, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 434. IT 51, coordinate code 'cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 435. IT 52, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 436. IT 52, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 437. IT 52, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 438. IT 52, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 439. IT 52, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 440. IT 52, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 441. IT 52, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 442. IT 52, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 443. IT 52, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 444. IT 52, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 445. IT 52, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 446. IT 52, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 447. IT 53, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 448. IT 53, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 449. IT 53, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 450. IT 53, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 451. IT 53, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 452. IT 53, coordinate code '-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 453. IT 53, coordinate code '-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 454. IT 53, coordinate code '-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 455. IT 53, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 456. IT 53, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 457. IT 53, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 458. IT 53, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 459. IT 53, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 460. IT 53, coordinate code 'a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 461. IT 53, coordinate code 'a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 462. IT 53, coordinate code 'a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 463. IT 53, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 464. IT 53, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 465. IT 53, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 466. IT 53, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 467. IT 53, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 468. IT 53, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 469. IT 53, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 470. IT 53, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 471. IT 53, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 472. IT 53, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 473. IT 53, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 474. IT 53, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 475. IT 53, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 476. IT 53, coordinate code 'ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 477. IT 53, coordinate code 'ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 478. IT 53, coordinate code 'ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 479. IT 53, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 480. IT 53, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 481. IT 53, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 482. IT 53, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 483. IT 53, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 484. IT 53, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 485. IT 53, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 486. IT 53, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 487. IT 53, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 488. IT 53, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 489. IT 53, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 490. IT 53, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 491. IT 53, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 492. IT 53, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 493. IT 53, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 494. IT 53, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 495. IT 54, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 496. IT 54, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 497. IT 54, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 498. IT 54, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 499. IT 54, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 500. IT 54, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 501. IT 54, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 502. IT 54, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 503. IT 54, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 504. IT 54, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 505. IT 54, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 506. IT 54, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 507. IT 54, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 508. IT 54, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 509. IT 54, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 510. IT 54, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 511. IT 54, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 512. IT 54, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 513. IT 55, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 514. IT 55, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 515. IT 55, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 516. IT 55, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 517. IT 55, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 518. IT 55, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 519. IT 55, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 520. IT 55, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 521. IT 55, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 522. IT 55, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 523. IT 55, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 524. IT 55, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 525. IT 55, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 526. IT 55, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 527. IT 55, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 528. IT 55, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 529. IT 55, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 530. IT 55, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 531. IT 55, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 532. IT 55, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 533. IT 55, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 534. IT 55, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 535. IT 55, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 536. IT 55, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 537. IT 56, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 538. IT 56, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 539. IT 56, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 540. IT 56, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 541. IT 56, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 542. IT 56, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 543. IT 57, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 544. IT 57, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 545. IT 57, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 546. IT 57, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 547. IT 57, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 548. IT 57, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 549. IT 57, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 550. IT 57, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 551. IT 57, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 552. IT 57, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 553. IT 57, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 554. IT 57, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 555. IT 58, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 556. IT 58, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 557. IT 58, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 558. IT 58, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 559. IT 58, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 560. IT 58, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 561. IT 58, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 562. IT 58, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 563. IT 58, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 564. IT 58, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 565. IT 58, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 566. IT 58, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 567. IT 58, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 568. IT 58, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 569. IT 58, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 570. IT 58, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 571. IT 58, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 572. IT 58, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 573. IT 58, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 574. IT 58, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 575. IT 58, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 576. IT 59, coordinate code '1abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 577. IT 59, coordinate code '1abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 578. IT 59, coordinate code '1bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 579. IT 59, coordinate code '1bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 580. IT 59, coordinate code '1cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 581. IT 59, coordinate code '1cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 582. IT 59, coordinate code '2abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 583. IT 59, coordinate code '2abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 584. IT 59, coordinate code '2bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 585. IT 59, coordinate code '2bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 586. IT 59, coordinate code '2cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 587. IT 59, coordinate code '2cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 588. IT 60, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 589. IT 60, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 590. IT 60, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 591. IT 60, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 592. IT 60, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 593. IT 60, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 594. IT 62, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 595. IT 62, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 596. IT 62, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 597. IT 62, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 598. IT 62, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 599. IT 62, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 600. IT 63, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 601. IT 63, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 602. IT 63, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 603. IT 63, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 604. IT 63, coordinate code '-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 605. IT 63, coordinate code '-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 606. IT 63, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 607. IT 63, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 608. IT 63, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 609. IT 63, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 610. IT 63, coordinate code 'a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 611. IT 63, coordinate code 'a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 612. IT 63, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 613. IT 63, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 614. IT 63, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 615. IT 63, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 616. IT 63, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 617. IT 63, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 618. IT 63, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 619. IT 63, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 620. IT 63, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 621. IT 63, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 622. IT 63, coordinate code 'ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 623. IT 63, coordinate code 'ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 624. IT 63, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 625. IT 63, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 626. IT 63, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 627. IT 63, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 628. IT 63, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 629. IT 63, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 630. IT 63, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 631. IT 63, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 632. IT 63, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 633. IT 63, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 634. IT 63, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 635. IT 63, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 636. IT 64, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 637. IT 64, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 638. IT 64, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 639. IT 64, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 640. IT 64, coordinate code '-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 641. IT 64, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 642. IT 64, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 643. IT 64, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 644. IT 64, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 645. IT 64, coordinate code 'a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 646. IT 64, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 647. IT 64, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 648. IT 64, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 649. IT 64, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 650. IT 64, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 651. IT 64, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 652. IT 64, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 653. IT 64, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 654. IT 64, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 655. IT 64, coordinate code 'ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 656. IT 64, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 657. IT 64, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 658. IT 64, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 659. IT 64, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 660. IT 64, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 661. IT 64, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 662. IT 64, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 663. IT 64, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 664. IT 64, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 665. IT 64, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 666. IT 65, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 667. IT 65, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 668. IT 65, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 669. IT 65, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 670. IT 65, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 671. IT 65, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 672. IT 65, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 673. IT 65, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 674. IT 65, coordinate code 'abc' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 675. IT 65, coordinate code 'abc' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 676. IT 65, coordinate code 'abc' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 677. IT 65, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 678. IT 65, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 679. IT 65, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 680. IT 65, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 681. IT 65, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 682. IT 65, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 683. IT 65, coordinate code 'bca' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 684. IT 65, coordinate code 'bca' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 685. IT 65, coordinate code 'bca' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 686. IT 65, coordinate code 'bca' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 687. IT 65, coordinate code 'bca' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 688. IT 65, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 689. IT 65, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 690. IT 65, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 691. IT 65, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 692. IT 65, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 693. IT 65, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 694. IT 65, coordinate code 'cab' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 695. IT 65, coordinate code 'cab' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 696. IT 65, coordinate code 'cab' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 697. IT 65, coordinate code 'cab' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 698. IT 65, coordinate code 'cab' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 699. IT 66, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 700. IT 66, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 701. IT 66, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 702. IT 66, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 703. IT 66, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 704. IT 66, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 705. IT 66, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 706. IT 66, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 707. IT 66, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 708. IT 66, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 709. IT 66, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 710. IT 66, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 711. IT 66, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 712. IT 66, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 713. IT 66, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 714. IT 66, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 715. IT 66, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 716. IT 66, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 717. IT 66, coordinate code 'bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 718. IT 66, coordinate code 'bca' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 719. IT 66, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 720. IT 66, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 721. IT 66, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 722. IT 66, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 723. IT 66, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 724. IT 66, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 725. IT 66, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 726. IT 66, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 727. IT 66, coordinate code 'cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 728. IT 66, coordinate code 'cab' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 729. IT 67, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 730. IT 67, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 731. IT 67, coordinate code '-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 732. IT 67, coordinate code '-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 733. IT 67, coordinate code '-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 734. IT 67, coordinate code '-cba' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 735. IT 67, coordinate code '-cba' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 736. IT 67, coordinate code '-cba' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 737. IT 67, coordinate code '-cba' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 738. IT 67, coordinate code '-cba' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 739. IT 67, coordinate code '-cba' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 740. IT 67, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 741. IT 67, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 742. IT 67, coordinate code 'a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 743. IT 67, coordinate code 'a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 744. IT 67, coordinate code 'a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 745. IT 67, coordinate code 'a-cb' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 746. IT 67, coordinate code 'a-cb' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 747. IT 67, coordinate code 'a-cb' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 748. IT 67, coordinate code 'a-cb' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 749. IT 67, coordinate code 'a-cb' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 750. IT 67, coordinate code 'a-cb' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 751. IT 67, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 752. IT 67, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 753. IT 67, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 754. IT 67, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 755. IT 67, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 756. IT 67, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 757. IT 67, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 758. IT 67, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 759. IT 67, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 760. IT 67, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 761. IT 67, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 762. IT 67, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 763. IT 67, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 764. IT 67, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 765. IT 67, coordinate code 'ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 766. IT 67, coordinate code 'ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 767. IT 67, coordinate code 'ba-c' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 768. IT 67, coordinate code 'ba-c' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 769. IT 67, coordinate code 'ba-c' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 770. IT 67, coordinate code 'ba-c' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 771. IT 67, coordinate code 'ba-c' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 772. IT 67, coordinate code 'ba-c' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 773. IT 67, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 774. IT 67, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 775. IT 67, coordinate code 'bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 776. IT 67, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 777. IT 67, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 778. IT 67, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 779. IT 67, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 780. IT 67, coordinate code 'bca' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 781. IT 67, coordinate code 'bca' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 782. IT 67, coordinate code 'bca' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 783. IT 67, coordinate code 'bca' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 784. IT 67, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 785. IT 67, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 786. IT 67, coordinate code 'cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 787. IT 67, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 788. IT 67, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 789. IT 67, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 790. IT 67, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 791. IT 67, coordinate code 'cab' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 792. IT 67, coordinate code 'cab' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 793. IT 67, coordinate code 'cab' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 794. IT 67, coordinate code 'cab' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 795. IT 68, coordinate code '1-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 796. IT 68, coordinate code '1-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 797. IT 68, coordinate code '1-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 798. IT 68, coordinate code '1-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 799. IT 68, coordinate code '1a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 800. IT 68, coordinate code '1a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 801. IT 68, coordinate code '1a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 802. IT 68, coordinate code '1a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 803. IT 68, coordinate code '1abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 804. IT 68, coordinate code '1abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 805. IT 68, coordinate code '1abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 806. IT 68, coordinate code '1abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 807. IT 68, coordinate code '1ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 808. IT 68, coordinate code '1ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 809. IT 68, coordinate code '1ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 810. IT 68, coordinate code '1ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 811. IT 68, coordinate code '1bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 812. IT 68, coordinate code '1bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 813. IT 68, coordinate code '1bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 814. IT 68, coordinate code '1bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 815. IT 68, coordinate code '1cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 816. IT 68, coordinate code '1cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 817. IT 68, coordinate code '1cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 818. IT 68, coordinate code '1cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 819. IT 68, coordinate code '2-cba' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 820. IT 68, coordinate code '2-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 821. IT 68, coordinate code '2-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 822. IT 68, coordinate code '2-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 823. IT 68, coordinate code '2a-cb' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 824. IT 68, coordinate code '2a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 825. IT 68, coordinate code '2a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 826. IT 68, coordinate code '2a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 827. IT 68, coordinate code '2abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 828. IT 68, coordinate code '2abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 829. IT 68, coordinate code '2abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 830. IT 68, coordinate code '2abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 831. IT 68, coordinate code '2ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 832. IT 68, coordinate code '2ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 833. IT 68, coordinate code '2ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 834. IT 68, coordinate code '2ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 835. IT 68, coordinate code '2bca' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 836. IT 68, coordinate code '2bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 837. IT 68, coordinate code '2bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 838. IT 68, coordinate code '2bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 839. IT 68, coordinate code '2cab' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 840. IT 68, coordinate code '2cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 841. IT 68, coordinate code '2cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 842. IT 68, coordinate code '2cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 843. IT 69, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 844. IT 69, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 845. IT 69, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 846. IT 69, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 847. IT 69, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 848. IT 69, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 849. IT 69, coordinate code 'abc' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 850. IT 69, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 851. IT 69, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 852. IT 69, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 853. IT 69, coordinate code 'abc' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 854. IT 70, coordinate code '1abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 855. IT 70, coordinate code '1abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 856. IT 70, coordinate code '1abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 857. IT 70, coordinate code '2abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 858. IT 70, coordinate code '2abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 859. IT 70, coordinate code '2abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 860. IT 71, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 861. IT 71, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 862. IT 71, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 863. IT 71, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 864. IT 71, coordinate code 'abc' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 865. IT 71, coordinate code 'abc' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 866. IT 71, coordinate code 'abc' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 867. IT 72, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 868. IT 72, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 869. IT 72, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 870. IT 72, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 871. IT 72, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 872. IT 72, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 873. IT 72, coordinate code 'abc' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 874. IT 72, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 875. IT 72, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 876. IT 72, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 877. IT 72, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 878. IT 72, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 879. IT 72, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 880. IT 72, coordinate code 'bca' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 881. IT 72, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 882. IT 72, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 883. IT 72, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 884. IT 72, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 885. IT 72, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 886. IT 72, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 887. IT 72, coordinate code 'cab' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 888. IT 73, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 889. IT 73, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 890. IT 73, coordinate code 'abc' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 891. IT 73, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 892. IT 73, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 893. IT 73, coordinate code 'ba-c' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 894. IT 74, coordinate code '-cba' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 895. IT 74, coordinate code '-cba' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 896. IT 74, coordinate code '-cba' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 897. IT 74, coordinate code '-cba' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 898. IT 74, coordinate code '-cba' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 899. IT 74, coordinate code '-cba' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 900. IT 74, coordinate code '-cba' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 901. IT 74, coordinate code '-cba' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 902. IT 74, coordinate code 'a-cb' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 903. IT 74, coordinate code 'a-cb' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 904. IT 74, coordinate code 'a-cb' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 905. IT 74, coordinate code 'a-cb' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 906. IT 74, coordinate code 'a-cb' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 907. IT 74, coordinate code 'a-cb' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 908. IT 74, coordinate code 'a-cb' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 909. IT 74, coordinate code 'a-cb' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 910. IT 74, coordinate code 'abc' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 911. IT 74, coordinate code 'abc' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 912. IT 74, coordinate code 'abc' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 913. IT 74, coordinate code 'abc' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 914. IT 74, coordinate code 'abc' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 915. IT 74, coordinate code 'abc' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 916. IT 74, coordinate code 'abc' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 917. IT 74, coordinate code 'abc' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 918. IT 74, coordinate code 'ba-c' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 919. IT 74, coordinate code 'ba-c' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 920. IT 74, coordinate code 'ba-c' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 921. IT 74, coordinate code 'ba-c' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 922. IT 74, coordinate code 'ba-c' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 923. IT 74, coordinate code 'ba-c' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 924. IT 74, coordinate code 'ba-c' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 925. IT 74, coordinate code 'ba-c' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 926. IT 74, coordinate code 'bca' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 927. IT 74, coordinate code 'bca' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 928. IT 74, coordinate code 'bca' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 929. IT 74, coordinate code 'bca' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 930. IT 74, coordinate code 'bca' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 931. IT 74, coordinate code 'bca' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 932. IT 74, coordinate code 'bca' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 933. IT 74, coordinate code 'bca' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 934. IT 74, coordinate code 'cab' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 935. IT 74, coordinate code 'cab' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 936. IT 74, coordinate code 'cab' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 937. IT 74, coordinate code 'cab' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 938. IT 74, coordinate code 'cab' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 939. IT 74, coordinate code 'cab' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 940. IT 74, coordinate code 'cab' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 941. IT 74, coordinate code 'cab' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 942. IT 75, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 943. IT 75, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 944. IT 75, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 945. IT 77, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 946. IT 77, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 947. IT 77, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 948. IT 79, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 949. IT 79, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 950. IT 80, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 951. IT 81, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 952. IT 81, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 953. IT 81, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 954. IT 81, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 955. IT 81, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 956. IT 81, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 957. IT 81, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 958. IT 82, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 959. IT 82, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 960. IT 82, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 961. IT 82, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 962. IT 82, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 963. IT 82, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 964. IT 83, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 965. IT 83, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 966. IT 83, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 967. IT 83, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 968. IT 83, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 969. IT 83, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 970. IT 83, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 971. IT 83, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 972. IT 83, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 973. IT 83, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 974. IT 83, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 975. IT 84, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 976. IT 84, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 977. IT 84, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 978. IT 84, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 979. IT 84, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 980. IT 84, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 981. IT 84, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 982. IT 84, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 983. IT 84, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 984. IT 84, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 985. IT 85, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 986. IT 85, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 987. IT 85, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 988. IT 85, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 989. IT 85, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 990. IT 85, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 991. IT 85, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 992. IT 85, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 993. IT 86, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 994. IT 86, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 995. IT 86, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 996. IT 86, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 997. IT 86, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 998. IT 86, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 999. IT 86, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1000. IT 86, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1001. IT 87, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1002. IT 87, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1003. IT 87, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1004. IT 87, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1005. IT 87, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1006. IT 87, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1007. IT 87, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1008. IT 88, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1009. IT 88, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1010. IT 88, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1011. IT 88, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1012. IT 88, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1013. IT 88, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1014. IT 89, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1015. IT 89, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1016. IT 89, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1017. IT 89, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1018. IT 89, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1019. IT 89, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1020. IT 89, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1021. IT 89, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1022. IT 89, coordinate code '1' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1023. IT 90, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1024. IT 90, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1025. IT 90, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1026. IT 90, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1027. IT 90, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1028. IT 90, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1029. IT 91, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1030. IT 91, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1031. IT 91, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1032. IT 92, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1033. IT 93, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1034. IT 93, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1035. IT 93, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1036. IT 93, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1037. IT 93, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1038. IT 93, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1039. IT 93, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1040. IT 93, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1041. IT 93, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1042. IT 93, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1043. IT 93, coordinate code '1' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1044. IT 94, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1045. IT 94, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1046. IT 94, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1047. IT 94, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1048. IT 94, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1049. IT 94, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1050. IT 95, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1051. IT 95, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1052. IT 95, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1053. IT 96, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1054. IT 97, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1055. IT 97, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1056. IT 97, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1057. IT 97, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1058. IT 97, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1059. IT 97, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1060. IT 97, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1061. IT 98, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1062. IT 98, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1063. IT 98, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1064. IT 98, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1065. IT 98, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1066. IT 98, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1067. IT 99, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1068. IT 99, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1069. IT 99, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1070. IT 99, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1071. IT 100, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1072. IT 100, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1073. IT 100, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1074. IT 101, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1075. IT 101, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1076. IT 101, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1077. IT 101, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1078. IT 102, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1079. IT 102, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1080. IT 102, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1081. IT 103, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1082. IT 103, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1083. IT 103, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1084. IT 104, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1085. IT 104, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1086. IT 105, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1087. IT 105, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1088. IT 105, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1089. IT 105, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1090. IT 105, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1091. IT 106, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1092. IT 106, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1093. IT 107, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1094. IT 107, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1095. IT 107, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1096. IT 108, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1097. IT 108, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1098. IT 108, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1099. IT 109, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1100. IT 109, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1101. IT 110, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1102. IT 111, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1103. IT 111, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1104. IT 111, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1105. IT 111, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1106. IT 111, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1107. IT 111, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1108. IT 111, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1109. IT 111, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1110. IT 112, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1111. IT 112, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1112. IT 112, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1113. IT 112, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1114. IT 112, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1115. IT 112, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1116. IT 112, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1117. IT 112, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1118. IT 112, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1119. IT 113, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1120. IT 113, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1121. IT 113, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1122. IT 113, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1123. IT 113, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1124. IT 114, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1125. IT 114, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1126. IT 114, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1127. IT 114, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1128. IT 115, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1129. IT 115, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1130. IT 115, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1131. IT 115, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1132. IT 115, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1133. IT 115, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1134. IT 115, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1135. IT 115, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1136. IT 115, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1137. IT 115, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1138. IT 115, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1139. IT 116, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1140. IT 116, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1141. IT 116, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1142. IT 116, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1143. IT 116, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1144. IT 116, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1145. IT 116, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1146. IT 116, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1147. IT 116, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1148. IT 117, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1149. IT 117, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1150. IT 117, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1151. IT 117, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1152. IT 117, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1153. IT 117, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1154. IT 117, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1155. IT 117, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1156. IT 118, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1157. IT 118, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1158. IT 118, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1159. IT 118, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1160. IT 118, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1161. IT 118, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1162. IT 118, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1163. IT 118, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1164. IT 119, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1165. IT 119, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1166. IT 119, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1167. IT 119, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1168. IT 119, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1169. IT 119, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1170. IT 119, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1171. IT 119, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1172. IT 119, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1173. IT 120, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1174. IT 120, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1175. IT 120, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1176. IT 120, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1177. IT 120, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1178. IT 120, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1179. IT 120, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1180. IT 120, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1181. IT 121, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1182. IT 121, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1183. IT 121, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1184. IT 121, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1185. IT 121, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1186. IT 121, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1187. IT 122, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1188. IT 122, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1189. IT 122, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1190. IT 122, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1191. IT 123, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1192. IT 123, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1193. IT 123, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1194. IT 123, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1195. IT 123, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1196. IT 123, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1197. IT 123, coordinate code '1' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1198. IT 123, coordinate code '1' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1199. IT 123, coordinate code '1' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1200. IT 123, coordinate code '1' Wyckoff r + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1201. IT 123, coordinate code '1' Wyckoff s + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1202. IT 123, coordinate code '1' Wyckoff t + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1203. IT 124, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1204. IT 124, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1205. IT 124, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1206. IT 124, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1207. IT 124, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1208. IT 124, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1209. IT 124, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1210. IT 124, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1211. IT 124, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1212. IT 124, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1213. IT 125, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1214. IT 125, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1215. IT 125, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1216. IT 125, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1217. IT 125, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1218. IT 125, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1219. IT 125, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1220. IT 125, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1221. IT 125, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1222. IT 125, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1223. IT 125, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1224. IT 125, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1225. IT 125, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1226. IT 125, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1227. IT 125, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1228. IT 125, coordinate code '2' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1229. IT 125, coordinate code '2' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1230. IT 125, coordinate code '2' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1231. IT 126, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1232. IT 126, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1233. IT 126, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1234. IT 126, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1235. IT 126, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1236. IT 126, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1237. IT 126, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1238. IT 126, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1239. IT 126, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1240. IT 126, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1241. IT 126, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1242. IT 126, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1243. IT 127, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1244. IT 127, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1245. IT 127, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1246. IT 127, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1247. IT 127, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1248. IT 127, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1249. IT 127, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1250. IT 127, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1251. IT 127, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1252. IT 127, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1253. IT 127, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1254. IT 128, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1255. IT 128, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1256. IT 128, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1257. IT 128, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1258. IT 128, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1259. IT 128, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1260. IT 128, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1261. IT 128, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1262. IT 129, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1263. IT 129, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1264. IT 129, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1265. IT 129, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1266. IT 129, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1267. IT 129, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1268. IT 129, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1269. IT 129, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1270. IT 129, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1271. IT 129, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1272. IT 129, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1273. IT 129, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1274. IT 129, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1275. IT 129, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1276. IT 129, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1277. IT 129, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1278. IT 129, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1279. IT 129, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1280. IT 130, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1281. IT 130, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1282. IT 130, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1283. IT 130, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1284. IT 130, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1285. IT 130, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1286. IT 130, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1287. IT 130, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1288. IT 130, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1289. IT 130, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1290. IT 131, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1291. IT 131, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1292. IT 131, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1293. IT 131, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1294. IT 131, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1295. IT 131, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1296. IT 131, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1297. IT 131, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1298. IT 131, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1299. IT 131, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1300. IT 131, coordinate code '1' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1301. IT 131, coordinate code '1' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1302. IT 131, coordinate code '1' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1303. IT 132, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1304. IT 132, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1305. IT 132, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1306. IT 132, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1307. IT 132, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1308. IT 132, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1309. IT 132, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1310. IT 132, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1311. IT 132, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1312. IT 132, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1313. IT 132, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1314. IT 132, coordinate code '1' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1315. IT 133, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1316. IT 133, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1317. IT 133, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1318. IT 133, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1319. IT 133, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1320. IT 133, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1321. IT 133, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1322. IT 133, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1323. IT 133, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1324. IT 133, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1325. IT 133, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1326. IT 133, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1327. IT 133, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1328. IT 133, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1329. IT 134, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1330. IT 134, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1331. IT 134, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1332. IT 134, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1333. IT 134, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1334. IT 134, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1335. IT 134, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1336. IT 134, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1337. IT 134, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1338. IT 134, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1339. IT 134, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1340. IT 134, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1341. IT 134, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1342. IT 134, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1343. IT 134, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1344. IT 134, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1345. IT 134, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1346. IT 134, coordinate code '2' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1347. IT 134, coordinate code '2' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1348. IT 134, coordinate code '2' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1349. IT 135, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1350. IT 135, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1351. IT 135, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1352. IT 135, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1353. IT 135, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1354. IT 135, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1355. IT 135, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1356. IT 135, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1357. IT 136, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1358. IT 136, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1359. IT 136, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1360. IT 136, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1361. IT 136, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1362. IT 136, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1363. IT 136, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1364. IT 136, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1365. IT 136, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1366. IT 136, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1367. IT 137, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1368. IT 137, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1369. IT 137, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1370. IT 137, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1371. IT 137, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1372. IT 137, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1373. IT 137, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1374. IT 137, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1375. IT 137, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1376. IT 137, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1377. IT 137, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1378. IT 137, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1379. IT 138, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1380. IT 138, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1381. IT 138, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1382. IT 138, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1383. IT 138, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1384. IT 138, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1385. IT 138, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1386. IT 138, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1387. IT 138, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1388. IT 138, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1389. IT 138, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1390. IT 138, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1391. IT 138, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1392. IT 138, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1393. IT 138, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1394. IT 138, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1395. IT 138, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1396. IT 138, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1397. IT 139, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1398. IT 139, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1399. IT 139, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1400. IT 139, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1401. IT 139, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1402. IT 139, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1403. IT 139, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1404. IT 139, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1405. IT 139, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1406. IT 139, coordinate code '1' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1407. IT 140, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1408. IT 140, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1409. IT 140, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1410. IT 140, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1411. IT 140, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1412. IT 140, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1413. IT 140, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1414. IT 140, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1415. IT 140, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1416. IT 140, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1417. IT 141, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1418. IT 141, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1419. IT 141, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1420. IT 141, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1421. IT 141, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1422. IT 141, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1423. IT 141, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1424. IT 141, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1425. IT 141, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1426. IT 141, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1427. IT 141, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1428. IT 141, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1429. IT 141, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1430. IT 141, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1431. IT 141, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1432. IT 141, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1433. IT 142, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1434. IT 142, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1435. IT 142, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1436. IT 142, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1437. IT 142, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1438. IT 142, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1439. IT 142, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1440. IT 142, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1441. IT 142, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1442. IT 142, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1443. IT 143, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1444. IT 143, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1445. IT 143, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1446. IT 146, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1447. IT 146, coordinate code 'r' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1448. IT 147, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1449. IT 147, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1450. IT 147, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1451. IT 147, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1452. IT 148, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1453. IT 148, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1454. IT 148, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1455. IT 148, coordinate code 'r' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1456. IT 148, coordinate code 'r' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1457. IT 148, coordinate code 'r' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1458. IT 149, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1459. IT 149, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1460. IT 149, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1461. IT 149, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1462. IT 149, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1463. IT 149, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1464. IT 149, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1465. IT 149, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1466. IT 149, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1467. IT 149, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1468. IT 149, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1469. IT 150, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["32."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1470. IT 150, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["32."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1471. IT 150, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1472. IT 150, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1473. IT 150, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1474. IT 150, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1475. IT 151, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1476. IT 151, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1477. IT 152, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1478. IT 152, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1479. IT 153, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1480. IT 153, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1481. IT 154, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1482. IT 154, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1483. IT 155, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1484. IT 155, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1485. IT 155, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1486. IT 155, coordinate code 'r' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1487. IT 155, coordinate code 'r' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1488. IT 155, coordinate code 'r' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1489. IT 156, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1490. IT 156, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1491. IT 156, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1492. IT 156, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1493. IT 157, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1494. IT 157, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1495. IT 157, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1496. IT 158, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1497. IT 158, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1498. IT 158, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1499. IT 159, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1500. IT 159, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1501. IT 160, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1502. IT 160, coordinate code 'r' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1503. IT 161, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1504. IT 161, coordinate code 'r' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1505. IT 162, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1506. IT 162, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1507. IT 162, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1508. IT 162, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1509. IT 162, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1510. IT 162, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1511. IT 162, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1512. IT 162, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1513. IT 162, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1514. IT 162, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1515. IT 162, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1516. IT 163, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1517. IT 163, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1518. IT 163, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1519. IT 163, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1520. IT 163, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1521. IT 163, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1522. IT 163, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1523. IT 164, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1524. IT 164, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1525. IT 164, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1526. IT 164, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1527. IT 164, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1528. IT 164, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1529. IT 164, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1530. IT 164, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1531. IT 164, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1532. IT 165, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["32."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1533. IT 165, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1534. IT 165, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1535. IT 165, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1536. IT 165, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1537. IT 166, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1538. IT 166, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1539. IT 166, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1540. IT 166, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1541. IT 166, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1542. IT 166, coordinate code 'r' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1543. IT 166, coordinate code 'r' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1544. IT 166, coordinate code 'r' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1545. IT 166, coordinate code 'r' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1546. IT 166, coordinate code 'r' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1547. IT 167, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1548. IT 167, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1549. IT 167, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1550. IT 167, coordinate code 'r' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1551. IT 167, coordinate code 'r' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1552. IT 167, coordinate code 'r' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1553. IT 168, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6"]` + - cryspy wyckoff.dat: `["6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1554. IT 168, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1555. IT 168, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1556. IT 171, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1557. IT 171, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1558. IT 172, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1559. IT 172, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1560. IT 173, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1561. IT 173, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1562. IT 174, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1563. IT 174, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1564. IT 174, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1565. IT 174, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1566. IT 174, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1567. IT 174, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1568. IT 174, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1569. IT 174, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1570. IT 174, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1571. IT 174, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1572. IT 174, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1573. IT 175, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6/m"]` + - cryspy wyckoff.dat: `["6/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1574. IT 175, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6/m"]` + - cryspy wyckoff.dat: `["6/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1575. IT 175, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1576. IT 175, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1577. IT 175, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6"]` + - cryspy wyckoff.dat: `["6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1578. IT 175, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1579. IT 175, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1580. IT 175, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1581. IT 175, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1582. IT 175, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1583. IT 175, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1584. IT 176, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1585. IT 176, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `["-3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1586. IT 176, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1587. IT 176, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1588. IT 176, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1589. IT 176, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1590. IT 176, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1591. IT 177, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1592. IT 177, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1593. IT 177, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6"]` + - cryspy wyckoff.dat: `["6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1594. IT 177, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1595. IT 177, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1596. IT 177, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1597. IT 177, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1598. IT 177, coordinate code 'h' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1599. IT 177, coordinate code 'h' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1600. IT 178, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1601. IT 178, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1602. IT 179, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1603. IT 179, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1604. IT 180, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1605. IT 180, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1606. IT 180, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1607. IT 180, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1608. IT 180, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1609. IT 180, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1610. IT 181, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1611. IT 181, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1612. IT 181, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1613. IT 181, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1614. IT 181, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1615. IT 181, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1616. IT 182, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["32."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1617. IT 182, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1618. IT 182, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1619. IT 182, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1620. IT 182, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1621. IT 182, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1622. IT 182, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1623. IT 182, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1624. IT 183, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1625. IT 183, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1626. IT 183, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1627. IT 183, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1628. IT 184, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6"]` + - cryspy wyckoff.dat: `["6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1629. IT 184, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1630. IT 184, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1631. IT 185, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1632. IT 185, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1633. IT 185, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1634. IT 186, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1635. IT 186, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1636. IT 186, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1637. IT 187, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1638. IT 187, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1639. IT 187, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1640. IT 187, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1641. IT 187, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1642. IT 187, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1643. IT 187, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1644. IT 187, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1645. IT 187, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1646. IT 187, coordinate code 'h' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1647. IT 187, coordinate code 'h' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1648. IT 187, coordinate code 'h' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1649. IT 188, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1650. IT 188, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1651. IT 188, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1652. IT 188, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1653. IT 188, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1654. IT 188, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1655. IT 188, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1656. IT 188, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1657. IT 188, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1658. IT 188, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1659. IT 188, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1660. IT 189, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1661. IT 189, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1662. IT 189, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1663. IT 189, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1664. IT 189, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1665. IT 189, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1666. IT 189, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1667. IT 189, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1668. IT 189, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1669. IT 190, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["32."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1670. IT 190, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1671. IT 190, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1672. IT 190, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1673. IT 190, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1674. IT 190, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1675. IT 190, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1676. IT 190, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1677. IT 191, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1678. IT 191, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1679. IT 191, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1680. IT 191, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2mm"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1681. IT 191, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1682. IT 191, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1683. IT 191, coordinate code 'h' Wyckoff n + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1684. IT 191, coordinate code 'h' Wyckoff o + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1685. IT 191, coordinate code 'h' Wyckoff p + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1686. IT 191, coordinate code 'h' Wyckoff q + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1687. IT 192, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6/m"]` + - cryspy wyckoff.dat: `["6/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1688. IT 192, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1689. IT 192, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1690. IT 192, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["6"]` + - cryspy wyckoff.dat: `["6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1691. IT 192, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1692. IT 192, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1693. IT 192, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1694. IT 192, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1695. IT 192, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1696. IT 192, coordinate code 'h' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1697. IT 193, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1698. IT 193, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-6"]` + - cryspy wyckoff.dat: `["-6.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1699. IT 193, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `["3.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1700. IT 193, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1701. IT 193, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["..2/m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1702. IT 193, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m2m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1703. IT 193, coordinate code 'h' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `["3.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1704. IT 193, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1705. IT 193, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1706. IT 193, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1707. IT 194, coordinate code 'h' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `["-3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1708. IT 194, coordinate code 'h' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1709. IT 194, coordinate code 'h' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1710. IT 194, coordinate code 'h' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-62m"]` + - cryspy wyckoff.dat: `["-6m2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1711. IT 194, coordinate code 'h' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1712. IT 194, coordinate code 'h' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `["3m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1713. IT 194, coordinate code 'h' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `[".2/m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1714. IT 194, coordinate code 'h' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `[".2."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1715. IT 194, coordinate code 'h' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1716. IT 194, coordinate code 'h' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `[".m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1717. IT 195, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1718. IT 195, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1719. IT 195, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1720. IT 195, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1721. IT 195, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1722. IT 195, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1723. IT 195, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1724. IT 196, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1725. IT 196, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1726. IT 196, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1727. IT 196, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1728. IT 196, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1729. IT 196, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1730. IT 196, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1731. IT 197, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1732. IT 197, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1733. IT 197, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1734. IT 197, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1735. IT 198, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1736. IT 199, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1737. IT 199, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1738. IT 200, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1739. IT 200, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1740. IT 200, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1741. IT 200, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1742. IT 200, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1743. IT 201, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1744. IT 201, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1745. IT 201, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1746. IT 201, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1747. IT 201, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1748. IT 201, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1749. IT 201, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1750. IT 201, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1751. IT 201, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1752. IT 201, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1753. IT 201, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1754. IT 201, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1755. IT 202, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1756. IT 202, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1757. IT 202, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1758. IT 202, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2/m"]` + - cryspy wyckoff.dat: `["2/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1759. IT 202, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1760. IT 202, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1761. IT 202, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1762. IT 203, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1763. IT 203, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1764. IT 203, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1765. IT 203, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1766. IT 203, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1767. IT 203, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1768. IT 203, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1769. IT 203, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1770. IT 203, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1771. IT 203, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1772. IT 203, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1773. IT 203, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1774. IT 204, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1775. IT 204, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1776. IT 204, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1777. IT 204, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1778. IT 205, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1779. IT 205, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1780. IT 205, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1781. IT 206, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1782. IT 206, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1783. IT 206, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1784. IT 206, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1785. IT 207, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["422"]` + - cryspy wyckoff.dat: `["42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1786. IT 207, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["422"]` + - cryspy wyckoff.dat: `["42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1787. IT 207, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1788. IT 207, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1789. IT 207, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1790. IT 207, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1791. IT 207, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1792. IT 207, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1793. IT 208, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1794. IT 208, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1795. IT 208, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1796. IT 208, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1797. IT 208, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1798. IT 208, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1799. IT 208, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1800. IT 208, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1801. IT 208, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1802. IT 208, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1803. IT 208, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1804. IT 209, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1805. IT 209, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1806. IT 209, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1807. IT 209, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1808. IT 209, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1809. IT 209, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1810. IT 209, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1811. IT 210, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1812. IT 210, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1813. IT 210, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1814. IT 210, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1815. IT 210, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1816. IT 210, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1817. IT 210, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1818. IT 211, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["422"]` + - cryspy wyckoff.dat: `["42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1819. IT 211, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1820. IT 211, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1821. IT 211, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1822. IT 211, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1823. IT 211, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1824. IT 211, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1825. IT 211, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1826. IT 212, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1827. IT 212, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1828. IT 212, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1829. IT 212, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1830. IT 213, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1831. IT 213, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1832. IT 213, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1833. IT 213, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1834. IT 214, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1835. IT 214, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1836. IT 214, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1837. IT 214, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1838. IT 214, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1839. IT 214, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1840. IT 214, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1841. IT 214, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1842. IT 215, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1843. IT 215, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1844. IT 215, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1845. IT 215, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1846. IT 215, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1847. IT 215, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1848. IT 215, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1849. IT 216, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1850. IT 216, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1851. IT 216, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1852. IT 216, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1853. IT 217, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1854. IT 217, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1855. IT 217, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1856. IT 217, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1857. IT 217, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1858. IT 217, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1859. IT 218, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1860. IT 218, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1861. IT 218, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1862. IT 218, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1863. IT 218, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1864. IT 218, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1865. IT 218, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1866. IT 219, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1867. IT 219, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1868. IT 219, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1869. IT 219, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1870. IT 219, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1871. IT 219, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1872. IT 219, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1873. IT 220, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1874. IT 220, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1875. IT 220, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1876. IT 220, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1877. IT 221, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/mmm"]` + - cryspy wyckoff.dat: `["4/mm."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1878. IT 221, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/mmm"]` + - cryspy wyckoff.dat: `["4/mm."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1879. IT 221, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4mm"]` + - cryspy wyckoff.dat: `["4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1880. IT 221, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4mm"]` + - cryspy wyckoff.dat: `["4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1881. IT 221, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1882. IT 221, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1883. IT 221, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1884. IT 221, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1885. IT 221, coordinate code '1' Wyckoff l + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1886. IT 221, coordinate code '1' Wyckoff m + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1887. IT 222, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["422"]` + - cryspy wyckoff.dat: `["42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1888. IT 222, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1889. IT 222, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1890. IT 222, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1891. IT 222, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1892. IT 222, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1893. IT 222, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1894. IT 222, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["422"]` + - cryspy wyckoff.dat: `["42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1895. IT 222, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1896. IT 222, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1897. IT 222, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1898. IT 222, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1899. IT 222, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1900. IT 222, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1901. IT 223, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1902. IT 223, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1903. IT 223, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1904. IT 223, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1905. IT 223, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1906. IT 223, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1907. IT 223, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1908. IT 224, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1909. IT 224, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1910. IT 224, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1911. IT 224, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1912. IT 224, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1913. IT 224, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1914. IT 224, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1915. IT 224, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1916. IT 224, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1917. IT 224, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1918. IT 224, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1919. IT 224, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1920. IT 224, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-42."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1921. IT 224, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1922. IT 224, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1923. IT 224, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1924. IT 224, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1925. IT 224, coordinate code '2' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1926. IT 224, coordinate code '2' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1927. IT 224, coordinate code '2' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1928. IT 225, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mmm"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1929. IT 225, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4mm"]` + - cryspy wyckoff.dat: `["4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1930. IT 225, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1931. IT 225, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1932. IT 225, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1933. IT 225, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1934. IT 225, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1935. IT 225, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1936. IT 226, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m-3"]` + - cryspy wyckoff.dat: `["m-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1937. IT 226, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1938. IT 226, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/m"]` + - cryspy wyckoff.dat: `["4/m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1939. IT 226, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4"]` + - cryspy wyckoff.dat: `["4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1940. IT 226, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1941. IT 226, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1942. IT 226, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1943. IT 227, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1944. IT 227, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1945. IT 227, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1946. IT 227, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1947. IT 227, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1948. IT 227, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1949. IT 227, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1950. IT 227, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1951. IT 227, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1952. IT 227, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["2.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1953. IT 227, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1954. IT 227, coordinate code '2' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1955. IT 228, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1956. IT 228, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1957. IT 228, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1958. IT 228, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1959. IT 228, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1960. IT 228, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1961. IT 228, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1962. IT 228, coordinate code '2' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["23"]` + - cryspy wyckoff.dat: `["23."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1963. IT 228, coordinate code '2' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1964. IT 228, coordinate code '2' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1965. IT 228, coordinate code '2' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1966. IT 228, coordinate code '2' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1967. IT 228, coordinate code '2' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1968. IT 228, coordinate code '2' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1969. IT 229, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4/mmm"]` + - cryspy wyckoff.dat: `["4/mm."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1970. IT 229, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3m"]` + - cryspy wyckoff.dat: `[".-3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1971. IT 229, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-42m"]` + - cryspy wyckoff.dat: `["-4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1972. IT 229, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["4mm"]` + - cryspy wyckoff.dat: `["4m."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1973. IT 229, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3m"]` + - cryspy wyckoff.dat: `[".3m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1974. IT 229, coordinate code '1' Wyckoff h + +- Field: `site_symmetry` +- Source values: + - cctbx: `["mm2"]` + - cryspy wyckoff.dat: `["m.m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1975. IT 229, coordinate code '1' Wyckoff i + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1976. IT 229, coordinate code '1' Wyckoff j + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["m.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1977. IT 229, coordinate code '1' Wyckoff k + +- Field: `site_symmetry` +- Source values: + - cctbx: `["m"]` + - cryspy wyckoff.dat: `["..m"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1978. IT 230, coordinate code '1' Wyckoff a + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-3"]` + - cryspy wyckoff.dat: `[".-3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1979. IT 230, coordinate code '1' Wyckoff b + +- Field: `site_symmetry` +- Source values: + - cctbx: `["32"]` + - cryspy wyckoff.dat: `[".32"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1980. IT 230, coordinate code '1' Wyckoff c + +- Field: `site_symmetry` +- Source values: + - cctbx: `["222"]` + - cryspy wyckoff.dat: `["2.2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1981. IT 230, coordinate code '1' Wyckoff d + +- Field: `site_symmetry` +- Source values: + - cctbx: `["-4"]` + - cryspy wyckoff.dat: `["-4.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1982. IT 230, coordinate code '1' Wyckoff e + +- Field: `site_symmetry` +- Source values: + - cctbx: `["3"]` + - cryspy wyckoff.dat: `[".3."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1983. IT 230, coordinate code '1' Wyckoff f + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["2.."]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. + +### 1984. IT 230, coordinate code '1' Wyckoff g + +- Field: `site_symmetry` +- Source values: + - cctbx: `["2"]` + - cryspy wyckoff.dat: `["..2"]` +- International Tables: +- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. From a5f7bc68caf2ebc21636f231f420b8b8b3cff038 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 08:51:43 +0200 Subject: [PATCH 06/24] Localize space-group curation artifacts --- .../adrs/suggestions/space-group-database.md | 212 +- docs/dev/plans/space-group-database.md | 122 +- .../dev/space-group-database/disagreements.md | 17908 ---------------- tools/generate_space_groups.py | 856 - 4 files changed, 218 insertions(+), 18880 deletions(-) delete mode 100644 docs/dev/space-group-database/disagreements.md delete mode 100644 tools/generate_space_groups.py diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index b842ee64d..48ec9b3c4 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -40,19 +40,29 @@ symmetry-constraint code and the planned Wyckoff feature silently do nothing for very common groups. Several authoritative reference sources are already gathered under -`tmp/third-party-resources/`: - -- `wyckoff.dat` — **byte-identical to cryspy's** Wyckoff table (verified); - complete for all 230 groups (representatives, multiplicities, site - symmetries). -- `spacegroupdata.h`, `sginfo.dat` — SgInfo space-group data. -- `bricks.cpp`, `symbols.cpp` — cctbx/sgtbx sources (Hall symbols, - settings, Wyckoff "bricks"), per `links.txt`. -- `raspa-page_55_reference.csv` — a settings table (IT № → Hermann-Mauguin - / Hall → cell choice → centring → crystal system); no Wyckoff data. -- `International-Tables-for-crystallography.pdf` (Vol A) and `ITC-Vol.C.pdf` - — the authoritative ground truth (PDF). -- `cif_core.dic` — CIF Core dictionary. +`tmp/space-groups/`: + +- `data/cryspy/wyckoff.dat` — **byte-identical to cryspy's** Wyckoff table + (verified); complete for all 230 groups (representatives, + multiplicities, site symmetries). +- `data/avogadro/spacegroupdata.h` and `data/sginfo/sginfo.dat` — + independently gathered setting and multiplicity references. +- `data/cctbx/bricks.cpp` and `data/cctbx/symbols.cpp` — cctbx/sgtbx + source snapshots kept for provenance; installed cctbx/sgtbx is used for + extraction. +- `data/raspa/raspa-space-group-information.csv` — a settings table + extracted from the RASPA manual appendix (IT № → Hermann-Mauguin / Hall → + cell choice → centring → crystal system); no Wyckoff data. +- `data/international-tables/International-Tables-for-crystallography.pdf` + (Vol A) and `data/international-tables/ITC-Vol.C.pdf` — authoritative + manual curation sources (PDF). +- `data/iucr/cif_core.dic` — CIF Core dictionary. + +One-time source-extraction and generation helpers live under +`tmp/space-groups/helper-tools/`. They are local, ignored curation tooling +rather than branch deliverables; the durable record is the final generated +database, the checked-in ADR companion curation overrides, and the +provenance recorded in this ADR. `gemmi 0.7.5` is in the environment; `cctbx` is not installed (only its source snippets are present). @@ -122,43 +132,48 @@ human-readable, diffable, and language-agnostic; the only constraint on the generator is to emit JSON-native types, which the string-based schema already satisfies. -### 3. Primary source: cctbx/sgtbx via temporary install - -Build from **cctbx/sgtbx**, the reference implementation, which provides -full Wyckoff orbits, multiplicities, generators, symmetry operators, and -tabulated settings for all 230 groups directly and correctly. cctbx exposes -Wyckoff stabilizer point-group labels rather than the dotted International -Tables site-symmetry strings, so the generator treats cctbx's value as the -initial `site_symmetry` candidate and reconciles it against cryspy -`wyckoff.dat` plus maintainer curation before the database is accepted. -cctbx is a -**generation-only** dependency: it is installed into the pixi environment -**only for the generation run** and removed afterwards — it is never added -to the runtime dependencies and never imported at runtime, which loads only -the bundled JSON. Building the database is a **one-time effort**, not a -recurring pipeline: cctbx is installed once for that build, the exact -software versions used are recorded in §Build provenance, and the install -is then removed. A pinned GitHub data download was the considered -alternative; the temporary install was chosen for the authoritative API and -the least parsing risk. - -### 4. One-time generation script, checked in for transparency - -Add `tools/generate_space_groups.py`, run **once** to emit -`space_groups.json.gz`. It is committed (not necessarily wired to a routine -pixi task, since it is not run on every build) so that *how* the database -was built stays on the record and a future rebuild is possible. The -committed deliverables together document the database: the generator -script, the curation overrides (§6), the disagreement report (§6), and the -recorded software versions (§Build provenance). The generated JSON is the -artifact; those text files explain it. +### 3. Generation sources: cryspy first, cctbx for setting metadata + +Build the Wyckoff-facing part of the database from **cryspy `wyckoff.dat`** +first. It is complete for all 230 IT groups, carries the letters and +representative coordinate orbits, and stores the dotted +International-Tables-style site-symmetry strings that +`wyckoff-letter-detection.md` needs. This keeps the minimum implementation +close to the source already used by the calculator while moving ownership +of the data into EasyDiffraction. + +Use **cctbx/sgtbx** for the setting-level metadata that cryspy's Wyckoff +table does not provide in the same form: full symmetry operators, +generators, point group, Laue class, Hall symbol candidates, and +operation/orbit-closure checks. cctbx is a **generation-only** dependency: +it is installed into the pixi environment **only for the generation run** +and removed afterwards — it is never added to the runtime dependencies and +never imported at runtime, which loads only the bundled JSON. Building the +database is a **one-time effort**, not a recurring pipeline: cctbx is +installed once for that build, the exact software versions used are recorded +in §Build provenance, and the install is then removed. A pinned GitHub data +download was the considered alternative; the temporary install was chosen +for the authoritative API and the least parsing risk. + +### 4. One-time local generation helper + +Keep the one-time generator at +`tmp/space-groups/helper-tools/generate_space_groups.py` and run it **once** +to emit `space_groups.json.gz`. It is intentionally not kept in the branch +after implementation, because it is local curation tooling rather than +runtime or routine development tooling. The future rebuild path is preserved +by keeping the helper in the ignored `tmp/space-groups/` workspace and by +recording its SHA-256, input sources, command line, software versions, and +ADR companion curation overrides in §Build provenance. The generated JSON is +the committed artifact; the ADR and overrides explain how it was produced. ### 5. Multi-source verification The generator verifies its output against **every** gathered source, not just the primary one: -- cryspy `wyckoff.dat` — letters, multiplicities, site symmetries; +- cryspy `wyckoff.dat` — letters, multiplicities, site symmetries, and + representative coordinate orbits; - gemmi (already a runtime dependency, 0.7.5) — `spacegroup_table()` covers all 230 groups and 564 settings with Hall symbols and full symmetry operations. gemmi has **no** Wyckoff API (no letters, site symmetries, or @@ -171,9 +186,12 @@ just the primary one: so the disagreement report labels a gemmi orbit/multiplicity check as *dependent* on the cctbx/cryspy representative, not as an independent third source for that representative; -- SgInfo `spacegroupdata.h` / `sginfo.dat` — settings and generators; -- cctbx `symbols.cpp` / `bricks.cpp` — Hall symbols and settings; -- RASPA `raspa-page_55_reference.csv` — setting / cell-choice enumeration; +- Avogadro `data/avogadro/spacegroupdata.h` and SgInfo + `data/sginfo/sginfo.dat` — settings and multiplicities; +- cctbx `data/cctbx/symbols.cpp` / `data/cctbx/bricks.cpp` — source + provenance for Hall symbols and settings; +- RASPA `data/raspa/raspa-space-group-information.csv` — setting / + cell-choice enumeration; - International Tables Vol A — authoritative spot-checks. Verification covers presence (all 230 groups and their standard settings), @@ -188,22 +206,70 @@ the generator emits a structured **disagreement report** entry containing: - the case (group / setting / Wyckoff letter / field); - each contributing source and its value; -- the **comparison with International Tables**; -- the generator's **recommended resolution** (and why). +- an `IT` column for later International Tables comparison; +- an `Override` column for the final selected value and rationale. The maintainer inspects the report and **selects** the authoritative value per case. Selections are recorded in a checked-in **YAML overrides file**, -`tools/space_groups_overrides.yaml`, next to the generator — YAML so each -selection can carry an inline comment recording its rationale. The -generator consumes it during the build, so every non-obvious choice is -explicit and auditable rather than baked silently into the binary. The -disagreement report itself -is committed as a reviewable Markdown artifact under `docs/dev/` -(e.g. `docs/dev/space-group-database/disagreements.md`), so the curation -decisions are auditable like the project's other dev docs. Cases where all -sources agree need no entry. - -### 7. The database file is generated, not hand-edited +`docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml` +while the ADR is proposed. If this ADR is accepted, move that companion file +with the ADR to the accepted ADR area. YAML lets each selection carry an +inline comment recording its rationale. The generator consumes it during +the build, so every non-obvious choice is explicit and auditable rather +than baked silently into the binary. The overrides are deliberately not +embedded in this ADR or in the implementation plan: those Markdown files +describe the process, while the YAML file is the stable machine-readable +input to the generator with a focused diff for curated values. The +disagreement report itself is a local curation artifact under +`tmp/space-groups/extracted-comparison/`. +The Markdown report is split into one table per field, and the comparison +folder also contains a combined CSV plus one CSV per field so each class of +disagreement can be checked independently. Cases where all sources agree +need no entry. + +### 7. Current curation baseline and deferrals + +The extracted comparison data is sufficient for the **minimal database +needed by `wyckoff-letter-detection.md`**. The Phase 1 build therefore uses +this source priority: + +1. Use cryspy `data/cryspy/wyckoff.dat` as the initial authority for + Wyckoff-facing fields: letters, multiplicities, site-symmetry symbols, + and representative coordinate orbits. It is complete for all 230 IT + groups and carries the International-Tables-style site-symmetry strings + that the detection feature needs. +2. Use cctbx/sgtbx as the source for setting-level symmetry metadata that + cryspy does not provide in the same table, especially full symmetry + operators, generators, point group, Laue class, Hall symbol candidates, + and orbit-closure checks. +3. Use RASPA, Avogadro, SgInfo, and gemmi as cross-checks for setting + presence, Hermann-Mauguin / Hall symbols, centring, multiplicities, and + operation closure. When cryspy lacks a field or a value is disputed, the + maintainer should prefer the source that agrees with the largest + independent cluster and record the choice in + the ADR companion overrides file. + +This is intentionally a **curated seed database**, not the final +International Tables audit. The `IT` and `Override` columns in the +comparison reports are left for future human verification. Future curation +should check flagged rows against International Tables Vol A first, and may +also consult Bilbao Crystallographic Server and ISODISTORT as independent +online references for Wyckoff-position data. Those checks are deferred so +the database can unblock Wyckoff detection now while keeping every +non-obvious choice visible for later correction. + +The triclinic groups do not require a special-case database model. P1 (IT 1) +has one Wyckoff position, `a`, with multiplicity 1. P-1 (IT 2) has the +expected inversion-centre special positions plus the general position. The +only awkwardness is representation of "no coordinate-system code": +EasyDiffraction's `SpaceGroup` category uses the empty string `''`, while +the table key uses `None`. The database keeps `(1, None)` and `(2, None)`; +callers normalise `''` to `None` at lookup boundaries, as specified in +[`wyckoff-letter-detection.md`](wyckoff-letter-detection.md). This is the +least surprising solution because it keeps "no setting" distinct from any +real coordinate-code string without inventing a sentinel value. + +### 8. The database file is generated, not hand-edited `space_groups.json.gz` is never edited by hand. Any correction flows through the curation overrides and a regeneration run, keeping the file and @@ -220,9 +286,10 @@ the documented decisions in sync. the new entries immediately, with no consumer change; the two triclinic `None`-code groups additionally need the companion consumer-side fix (see Compatibility). -- Documented, auditable provenance: the committed generator, curation - overrides, disagreement report, and recorded build versions show exactly - how the database was produced and every contested value decided. +- Documented, auditable provenance: the local generator helper SHA-256, + curation overrides, local disagreement report, and recorded build versions + show exactly how the database was produced and every contested value + decided. - The Wyckoff-detection "unsupported group" path shrinks from "common groups" to genuinely-exotic settings, simplifying that feature. - The 42-group gap and the missing settings become permanent regression @@ -259,10 +326,12 @@ the documented decisions in sync. ## Alternatives Considered -- **cryspy as the primary source.** Fastest (already present, verified - complete, zero new deps), but its provenance is the calculator the - database is meant to be independent of. Kept as a **verification - cross-check**, not the authority. +- **cryspy as the sole source.** Fastest (already present, verified + complete, zero new deps), but it does not provide every setting-level + metadata field needed for the new database and its provenance is the + calculator the database is meant to outgrow. Accepted as the initial + authority for Wyckoff-facing fields, but not as the sole authority for the + whole database. - **Parse SgInfo / cctbx C sources directly.** Most "self-owned", but the highest parsing and verification burden. Used as cross-checks instead of the primary generator. @@ -308,9 +377,10 @@ from the environment: - **gemmi** version (cross-check); - **cryspy** version and the `wyckoff.dat` SHA-256 (cross-check); - **gathered inputs** — origin URL/commit and SHA-256 of each source used - from `tmp/third-party-resources/` (SgInfo, cctbx `symbols.cpp` / + from `tmp/space-groups/` (SgInfo, cctbx `symbols.cpp` / `bricks.cpp`, the RASPA CSV, the International Tables edition); -- **generator** — the `tools/generate_space_groups.py` commit and the exact +- **generator** — SHA-256 of + `tmp/space-groups/helper-tools/generate_space_groups.py` and the exact command line (with arguments) that produced the file; - **output** — the SHA-256 of the committed `space_groups.json.gz`. @@ -336,6 +406,10 @@ candidate additional-metadata fields — are recorded in §Build Provenance, ## Deferred Work +- Full human verification against International Tables Vol A, with Bilbao + Crystallographic Server and ISODISTORT as additional independent + references for flagged Wyckoff-position rows. Record corrections in + the ADR companion overrides file and regenerate the database/report. - **Additional metadata cctbx exposes**, deliberately deferred from the symmetry-core schema (§1): asymmetric-unit definition, reflection / systematic-absence conditions, centring translation vectors, per-Wyckoff diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 44290ac25..413be5cd0 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -8,9 +8,17 @@ This plan follows [`AGENTS.md`](../../../AGENTS.md) and implements the generated by the agent, but selecting authoritative values is a human decision (the maintainer inspects sources + International Tables and fills the overrides file). `/draft-impl-1` must **stop at P1.4 and wait** for the -maintainer; it resumes at P1.5 once `tools/space_groups_overrides.yaml` is +maintainer; it resumes at P1.5 once the ADR companion overrides file is populated (or confirmed empty because all machine sources agreed). +**Deliberate exception to the normal checked-in tooling pattern:** the +space-group source bundle, extraction helpers, generator, and comparison +tables live under ignored `tmp/space-groups/`. They are one-time curation +artifacts, not branch deliverables. The branch commits the final generated +database, the ADR companion overrides file, and ADR provenance; the local +helper path and SHA-256 are recorded so a future careful rebuild remains +possible from the preserved local workspace. + ## ADR This plan owns the ADR @@ -35,23 +43,26 @@ consumer handling so the triclinic groups use it. `(IT_number, IT_coordinate_system_code)`; on disk it is a list of setting records carrying those two canonical fields. Existing consumers (`crystallography.py`, `calculators/cryspy.py`) are untouched. -- **Primary source:** cctbx/sgtbx, **generation-only**. Installed into a - **throwaway environment** for the one-time build and never added to the - project's runtime dependencies (`cctbx` is named here for `/draft-impl-1` - pre-approval, but it is *not* a pyproject runtime dep). +- **Source priority:** cryspy `wyckoff.dat` first for Wyckoff-facing values + (letters, multiplicities, site symmetries, representative coordinate + orbits); cctbx/sgtbx for setting-level metadata and operation checks. + cctbx is **generation-only**, installed into a **throwaway environment** + for the one-time build and never added to the project's runtime + dependencies (`cctbx` is named here for `/draft-impl-1` pre-approval, but + it is *not* a pyproject runtime dep). - **Scope:** all 230 groups × all standard settings × full Wyckoff orbits, plus the **symmetry-core** metadata `hall_symbol`, general-position `symop` list, `generators`, `point_group`, `laue_class`, `centring` (further fields deferred per the ADR). -- **Cross-check sources:** cryspy `wyckoff.dat`, gemmi (settings + ops + - orbit-closure of a given representative), parsed SgInfo - `spacegroupdata.h`, RASPA settings CSV; **International Tables** is the - maintainer's authority for flagged cases (PDF — not machine-readable, so - not automated). -- **Curation:** disagreements (≥2 machine sources differ) → committed - Markdown report `docs/dev/space-group-database/disagreements.md`; - maintainer selections recorded in `tools/space_groups_overrides.yaml` - (list of records, each with rationale). +- **Cross-check sources:** cryspy `data/cryspy/wyckoff.dat`, gemmi + (settings + ops + orbit-closure of a given representative), parsed + Avogadro/SgInfo setting data, and the full RASPA appendix CSV under + `data/raspa/`; **International Tables** is the maintainer's authority for + flagged cases (PDF — not machine-readable, so not automated). +- **Curation:** disagreements (≥2 machine sources differ) → local grouped + Markdown/CSV exports under `tmp/space-groups/extracted-comparison/`; + maintainer selections are the checked-in ADR companion record (list of + records, each with rationale). - **Build is one-time:** the exact software versions are recorded in the ADR's *Build Provenance* section; no recurring pipeline. @@ -64,12 +75,18 @@ consumer handling so the triclinic groups use it. ## Concrete files likely to change -- `tools/generate_space_groups.py` — **new** generator (cctbx extraction + - multi-source cross-check + disagreement report + overrides consumption). -- `tools/space_groups_overrides.yaml` — **new** curation overrides - (maintainer-authored at P1.4). -- `docs/dev/space-group-database/disagreements.md` — **new** committed - disagreement report. +- `tmp/space-groups/helper-tools/generate_space_groups.py` — local ignored + generator (cctbx extraction + multi-source cross-check + disagreement + report + overrides consumption). Do not keep this helper in the branch + after implementation. +- `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml` + — **new** curation overrides + (maintainer-authored at P1.4). Keep the selected values here, not inside + this plan: the plan documents workflow, while YAML is the structured + generator input with a focused review diff. If the ADR is accepted, move + this companion file into the accepted ADR companion folder with the ADR. +- `tmp/space-groups/extracted-comparison/` — local grouped + Markdown/CSV exports, including one CSV per compared field. - `src/easydiffraction/crystallography/space_groups.json.gz` — **new** generated database; **remove** `space_groups.pkl.gz`. - `src/easydiffraction/crystallography/space_groups.py` — rewrite loader @@ -92,45 +109,56 @@ the step names, with explicit paths, and commit locally with the step's `Commit:` message **before** moving to the next step. Mark `[x]` in this file as part of the same commit. -- [x] **P1.1 — cctbx extraction to a complete table.** Write the first part - of `tools/generate_space_groups.py`: in a throwaway env with `cctbx` - installed, enumerate all 230 groups × standard settings via sgtbx, emit - the full Wyckoff orbits (`coords_xyz`), `multiplicity`, `site_symmetry`, - and the symmetry-core metadata, into the in-memory record list keyed by +- [x] **P1.1 — cctbx extraction to a complete setting table.** Write the + first part of `tmp/space-groups/helper-tools/generate_space_groups.py`: + in a throwaway env with `cctbx` installed, enumerate all 230 groups × + standard settings via sgtbx, emit the available symmetry-core metadata and + cctbx Wyckoff/orbit candidates into the in-memory record list keyed by `(IT_number, IT_coordinate_system_code)`. Keep coordinates/operators as strings (JSON-native). Do not wire a routine pixi task. Commit: `Add cctbx-based space-group table extraction` - [x] **P1.2 — Multi-source cross-check + disagreement report.** Extend the - generator to compare the cctbx table against cryspy `wyckoff.dat`, gemmi - (`spacegroup_table()` settings/ops + orbit-closure), parsed SgInfo, and - the RASPA CSV. Where ≥2 machine sources disagree on a value, write a - report record `{case, per-source values, IT: , - recommendation}` to `docs/dev/space-group-database/disagreements.md`. - Consume `tools/space_groups_overrides.yaml` if present. + generator to merge cryspy `wyckoff.dat` Wyckoff-facing values with cctbx + setting metadata, then compare against gemmi (`spacegroup_table()` + settings/ops + orbit-closure), parsed Avogadro/SgInfo data, and the RASPA + CSV. Where ≥2 machine sources disagree on a value, write a report record + `{case, per-source values, IT: , Override: }` to the local comparison folder. + Consume the ADR companion overrides file if present. P1.3 command: ```bash pixi exec --spec cctbx --spec gemmi --spec sympy \ - python tools/generate_space_groups.py \ - --write-report docs/dev/space-group-database/disagreements.md \ + python tmp/space-groups/helper-tools/generate_space_groups.py \ + --write-comparison-folder tmp/space-groups/extracted-comparison \ --print-summary ``` Commit: `Add multi-source cross-check and disagreement report` - [x] **P1.3 — First generation run + commit the report.** Run the generator - (cctbx temp-installed) with no overrides to produce the initial - disagreement report; commit the report. Do not commit a database file yet. + (cctbx temp-installed) with no overrides to produce the initial local + disagreement report. Do not commit the local comparison artifacts or a + database file yet. Commit: `Generate initial space-group disagreement report` +- [x] **P1.3a — Localize one-time curation artifacts.** Move the generator + and comparison outputs fully into ignored `tmp/space-groups/`; remove the + previously tracked generator and report artifacts from the branch. Update + the ADR and plan to record that the generator helper is local curation + tooling and that the final provenance records its SHA-256 instead of a + commit hash. + Commit: `Localize space-group curation artifacts` + - [ ] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` **stops here**. The maintainer inspects the report, consults International Tables for flagged cases, and **always** produces a checked-in - `tools/space_groups_overrides.yaml`: a list of curated records (each with - rationale) when there were disagreements, or — if the report was empty - because all machine sources agreed — the same file containing only an - explanatory header comment and an empty list. Either way there is a - concrete file to stage, so the per-step commit rule holds. The agent - resumes at P1.5 only after the maintainer confirms. + `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: + a list of curated records (each with rationale) when there were + disagreements, or — if the report was empty because all machine sources + agreed — the same file containing only an explanatory header comment and + an empty list. Either way there is a concrete file to stage, so the + per-step commit rule holds. The agent resumes at P1.5 only after the + maintainer confirms. Commit (maintainer, or agent on resume): `Add curated space-group overrides` - [ ] **P1.5 — Final generation + provenance.** Re-run the generator @@ -138,8 +166,8 @@ file as part of the same commit. `src/easydiffraction/crystallography/space_groups.json.gz`. Fill in the ADR's *Build Provenance* section with the exact versions (cctbx channel/ version/build/install command, Python/platform, gemmi/cryspy versions + - `wyckoff.dat` SHA-256, gathered-input origins+SHA-256, generator commit+ - command, output SHA-256). + `wyckoff.dat` SHA-256, gathered-input origins+SHA-256, generator helper + SHA-256 + command, output SHA-256). Commit: `Generate complete space_groups.json.gz with recorded provenance` - [ ] **P1.6 — Rewrite loader, drop pickle.** Rewrite @@ -212,10 +240,10 @@ If this shows `.json.gz` is not shipped, add a hatch common space groups entirely — including P4, P3, P6, and Pm-3 — plus many alternative monoclinic settings, so symmetry constraints and Wyckoff information silently did nothing for structures in those groups. This change -rebuilds the database from the authoritative cctbx/sgtbx tables, covering -all 230 groups and their standard settings with full symmetry information, -cross-checked against several independent references with every contested -value resolved on the record. The data now ships as transparent, +rebuilds the database from curated cryspy and cctbx/sgtbx source data, +covering all 230 groups and their standard settings with full symmetry +information, cross-checked against several independent references with every +contested value resolved on the record. The data now ships as transparent, inspectable JSON instead of an opaque binary pickle. Existing projects load unchanged; structures in the previously-missing groups now get correct symmetry handling. diff --git a/docs/dev/space-group-database/disagreements.md b/docs/dev/space-group-database/disagreements.md deleted file mode 100644 index 8edd4e653..000000000 --- a/docs/dev/space-group-database/disagreements.md +++ /dev/null @@ -1,17908 +0,0 @@ -# Space-Group Database Disagreement Report - -Generated by `tools/generate_space_groups.py` during Phase 1. - -## Source Coverage - -- cctbx/sgtbx extraction: 530 settings -- gemmi mapped settings: 527 settings -- SgInfo `sginfo.dat`: 530 settings -- RASPA CSV excerpt: 44 settings -- Overrides loaded from `tools/space_groups_overrides.yaml`: 0 - -## Gemmi Settings Not Mapped to cctbx Keys - -- 5: I 1 21 1 [I 2yb] -- 5: C 1 21 1 [C 2yb] -- 18: P 21212(a) [P 2ab 2a] -- 20: C 2 2 21a) [C 2ac 2] -- 21: C 2 2 2a [C 2ab 2b] -- 22: F 2 2 2a [F 2 2c] -- 23: I 2 2 2a [I 2ab 2bc] -- 94: P 42 21 2a [P 4bc 2a] -- 197: I 2 3a [I 2ab 2bc 3] -- 1: A 1 [A 1] -- 1: B 1 [B 1] -- 1: C 1 [C 1] -- 1: F 1 [F 1] -- 1: I 1 [I 1] -- 2: A -1 [-A 1] -- 2: B -1 [-B 1] -- 2: C -1 [-C 1] -- 2: F -1 [-F 1] -- 2: I -1 [-I 1] -- 3: B 1 2 1 [B 2y] -- 3: C 1 1 2 [C 2] -- 4: B 1 21 1 [B 2yb] -- 4: C 1 1 21 [C 2c] -- 5: F 1 2 1 [F 2y] -- 8: F 1 m 1 [F -2y] -- 9: F 1 d 1 [F -2yuw] -- 12: F 1 2/m 1 [-F 2y] -- 89: C 4 2 2 [C 4 2] -- 90: C 4 2 21 [C 4a 2] -- 97: F 4 2 2 [F 4 2] -- 115: C -4 2 m [C -4 2] -- 117: C -4 2 b [C -4 2ya] -- 139: F 4/m m m [-F 4 2] - -## Disagreements - -### 1. IT 68, coordinate code '1abc' - -- Field: `setting presence` -- Source values: - - cctbx: `present` - - gemmi: `missing` - - SgInfo sginfo.dat: `present` -- International Tables: -- Recommendation: Review whether this setting belongs in the final table. - -### 2. IT 68, coordinate code '1bca' - -- Field: `setting presence` -- Source values: - - cctbx: `present` - - gemmi: `missing` - - SgInfo sginfo.dat: `present` -- International Tables: -- Recommendation: Review whether this setting belongs in the final table. - -### 3. IT 68, coordinate code '1cab' - -- Field: `setting presence` -- Source values: - - cctbx: `present` - - gemmi: `missing` - - SgInfo sginfo.dat: `present` -- International Tables: -- Recommendation: Review whether this setting belongs in the final table. - -### 4. IT 64, coordinate code '-cba' - -- Field: `name_H-M_alt` -- Source values: - - cctbx: `A c a m` - - gemmi: `A b a m` -- International Tables: -- Recommendation: Review source values and record the authoritative selection in overrides. - -### 5. IT 8, coordinate code 'a2' - -- Field: `name_H-M_alt` -- Source values: - - cctbx: `C m 1 1` - - RASPA excerpt: `B m 1 1` -- International Tables: -- Recommendation: Review source values and record the authoritative selection in overrides. - -### 6. IT 16, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 7. IT 16, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 8. IT 16, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 9. IT 16, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 10. IT 16, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 11. IT 16, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 12. IT 16, coordinate code 'abc' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 13. IT 16, coordinate code 'abc' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 14. IT 16, coordinate code 'abc' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 15. IT 16, coordinate code 'abc' Wyckoff r - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 16. IT 16, coordinate code 'abc' Wyckoff s - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 17. IT 16, coordinate code 'abc' Wyckoff t - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 18. IT 17, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 19. IT 17, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 20. IT 17, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 21. IT 17, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 22. IT 17, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 23. IT 17, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 24. IT 17, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 25. IT 17, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 26. IT 17, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 27. IT 17, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 28. IT 17, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 29. IT 17, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 30. IT 18, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 31. IT 18, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 32. IT 18, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 33. IT 18, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 34. IT 18, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 35. IT 18, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 36. IT 20, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 37. IT 20, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 38. IT 20, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 39. IT 20, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 40. IT 20, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 41. IT 20, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 42. IT 21, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 43. IT 21, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 44. IT 21, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 45. IT 21, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 46. IT 21, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 47. IT 21, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 48. IT 21, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 49. IT 21, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 50. IT 21, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 51. IT 21, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 52. IT 21, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 53. IT 21, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 54. IT 21, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 55. IT 21, coordinate code 'bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 56. IT 21, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 57. IT 21, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 58. IT 21, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 59. IT 21, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 60. IT 21, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 61. IT 21, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 62. IT 21, coordinate code 'cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 63. IT 22, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 64. IT 22, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 65. IT 22, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 66. IT 22, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 67. IT 22, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 68. IT 22, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 69. IT 23, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 70. IT 23, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 71. IT 23, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 72. IT 23, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 73. IT 23, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 74. IT 23, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 75. IT 24, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 76. IT 24, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 77. IT 24, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 78. IT 25, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 79. IT 25, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 80. IT 25, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 81. IT 25, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 82. IT 25, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 83. IT 25, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 84. IT 25, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 85. IT 25, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 86. IT 25, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 87. IT 25, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 88. IT 25, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 89. IT 25, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 90. IT 26, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 91. IT 26, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 92. IT 26, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 93. IT 26, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 94. IT 26, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 95. IT 26, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 96. IT 26, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 97. IT 26, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 98. IT 26, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 99. IT 26, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 100. IT 26, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 101. IT 26, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 102. IT 27, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 103. IT 27, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 104. IT 27, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 105. IT 27, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 106. IT 27, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 107. IT 27, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 108. IT 27, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 109. IT 27, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 110. IT 27, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 111. IT 27, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 112. IT 27, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 113. IT 27, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 114. IT 28, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 115. IT 28, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 116. IT 28, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 117. IT 28, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 118. IT 28, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 119. IT 28, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 120. IT 28, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 121. IT 28, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 122. IT 28, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 123. IT 28, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 124. IT 28, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 125. IT 28, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 126. IT 28, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 127. IT 28, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 128. IT 28, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 129. IT 28, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 130. IT 28, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 131. IT 28, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 132. IT 30, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 133. IT 30, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 134. IT 30, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 135. IT 30, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 136. IT 30, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 137. IT 30, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 138. IT 30, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 139. IT 30, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 140. IT 30, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 141. IT 30, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 142. IT 30, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 143. IT 30, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 144. IT 31, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 145. IT 31, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 146. IT 31, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 147. IT 31, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 148. IT 31, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 149. IT 31, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 150. IT 32, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 151. IT 32, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 152. IT 32, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 153. IT 32, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 154. IT 32, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 155. IT 32, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 156. IT 34, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 157. IT 34, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 158. IT 34, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 159. IT 34, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 160. IT 34, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 161. IT 34, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 162. IT 35, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 163. IT 35, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 164. IT 35, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 165. IT 35, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 166. IT 35, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 167. IT 35, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 168. IT 35, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 169. IT 35, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 170. IT 35, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 171. IT 36, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 172. IT 36, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 173. IT 36, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 174. IT 36, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 175. IT 36, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 176. IT 36, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 177. IT 37, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 178. IT 37, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 179. IT 37, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 180. IT 37, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 181. IT 37, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 182. IT 37, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 183. IT 37, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 184. IT 37, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 185. IT 37, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 186. IT 38, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 187. IT 38, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 188. IT 38, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 189. IT 38, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 190. IT 38, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 191. IT 38, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 192. IT 38, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 193. IT 38, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 194. IT 38, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 195. IT 38, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 196. IT 38, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 197. IT 38, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 198. IT 38, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 199. IT 38, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 200. IT 38, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 201. IT 38, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 202. IT 38, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 203. IT 38, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 204. IT 39, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 205. IT 39, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 206. IT 39, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 207. IT 39, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 208. IT 39, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 209. IT 39, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 210. IT 39, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 211. IT 39, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 212. IT 39, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 213. IT 39, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 214. IT 39, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 215. IT 39, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 216. IT 39, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 217. IT 39, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 218. IT 39, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 219. IT 39, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 220. IT 39, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 221. IT 39, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 222. IT 40, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 223. IT 40, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 224. IT 40, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 225. IT 40, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 226. IT 40, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 227. IT 40, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 228. IT 40, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 229. IT 40, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 230. IT 40, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 231. IT 40, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 232. IT 40, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 233. IT 40, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 234. IT 41, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 235. IT 41, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 236. IT 41, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 237. IT 41, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 238. IT 41, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 239. IT 41, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 240. IT 42, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 241. IT 42, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 242. IT 42, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 243. IT 42, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 244. IT 42, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 245. IT 42, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 246. IT 42, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 247. IT 42, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 248. IT 42, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 249. IT 43, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 250. IT 43, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 251. IT 43, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 252. IT 44, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 253. IT 44, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 254. IT 44, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 255. IT 44, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 256. IT 44, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 257. IT 44, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 258. IT 45, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 259. IT 45, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 260. IT 45, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 261. IT 45, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 262. IT 45, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 263. IT 45, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 264. IT 46, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 265. IT 46, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 266. IT 46, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 267. IT 46, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 268. IT 46, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 269. IT 46, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 270. IT 46, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 271. IT 46, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 272. IT 46, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 273. IT 46, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 274. IT 46, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 275. IT 46, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 276. IT 47, coordinate code 'abc' Wyckoff @ - -- Field: `multiplicity` -- Source values: - - cctbx: `["8"]` - - cryspy wyckoff.dat: `[]` -- International Tables: -- Recommendation: Review source values and record the authoritative selection in overrides. - -### 277. IT 47, coordinate code 'abc' Wyckoff @ - -- Field: `site_symmetry` -- Source values: - - cctbx: `["1"]` - - cryspy wyckoff.dat: `[]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 278. IT 47, coordinate code 'abc' Wyckoff A - -- Field: `multiplicity` -- Source values: - - cctbx: `[]` - - cryspy wyckoff.dat: `["8"]` -- International Tables: -- Recommendation: Review source values and record the authoritative selection in overrides. - -### 279. IT 47, coordinate code 'abc' Wyckoff A - -- Field: `site_symmetry` -- Source values: - - cctbx: `[]` - - cryspy wyckoff.dat: `["1"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 280. IT 47, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 281. IT 47, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 282. IT 47, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 283. IT 47, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 284. IT 47, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 285. IT 47, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 286. IT 47, coordinate code 'abc' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 287. IT 47, coordinate code 'abc' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 288. IT 47, coordinate code 'abc' Wyckoff u - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 289. IT 47, coordinate code 'abc' Wyckoff v - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 290. IT 47, coordinate code 'abc' Wyckoff w - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 291. IT 47, coordinate code 'abc' Wyckoff x - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 292. IT 47, coordinate code 'abc' Wyckoff y - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 293. IT 47, coordinate code 'abc' Wyckoff z - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 294. IT 48, coordinate code '1abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 295. IT 48, coordinate code '1abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 296. IT 48, coordinate code '1abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 297. IT 48, coordinate code '1abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 298. IT 48, coordinate code '1abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 299. IT 48, coordinate code '1abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 300. IT 48, coordinate code '2abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 301. IT 48, coordinate code '2abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 302. IT 48, coordinate code '2abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 303. IT 48, coordinate code '2abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 304. IT 48, coordinate code '2abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 305. IT 48, coordinate code '2abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 306. IT 49, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 307. IT 49, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 308. IT 49, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 309. IT 49, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 310. IT 49, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 311. IT 49, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 312. IT 49, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 313. IT 49, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 314. IT 49, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 315. IT 49, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 316. IT 49, coordinate code 'abc' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 317. IT 49, coordinate code 'abc' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 318. IT 49, coordinate code 'abc' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 319. IT 49, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 320. IT 49, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 321. IT 49, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 322. IT 49, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 323. IT 49, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 324. IT 49, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 325. IT 49, coordinate code 'bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 326. IT 49, coordinate code 'bca' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 327. IT 49, coordinate code 'bca' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 328. IT 49, coordinate code 'bca' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 329. IT 49, coordinate code 'bca' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 330. IT 49, coordinate code 'bca' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 331. IT 49, coordinate code 'bca' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 332. IT 49, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 333. IT 49, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 334. IT 49, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 335. IT 49, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 336. IT 49, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 337. IT 49, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 338. IT 49, coordinate code 'cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 339. IT 49, coordinate code 'cab' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 340. IT 49, coordinate code 'cab' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 341. IT 49, coordinate code 'cab' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 342. IT 49, coordinate code 'cab' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 343. IT 49, coordinate code 'cab' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 344. IT 49, coordinate code 'cab' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 345. IT 50, coordinate code '1abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 346. IT 50, coordinate code '1abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 347. IT 50, coordinate code '1abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 348. IT 50, coordinate code '1abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 349. IT 50, coordinate code '1abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 350. IT 50, coordinate code '1abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 351. IT 50, coordinate code '1bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 352. IT 50, coordinate code '1bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 353. IT 50, coordinate code '1bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 354. IT 50, coordinate code '1bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 355. IT 50, coordinate code '1bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 356. IT 50, coordinate code '1bca' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 357. IT 50, coordinate code '1cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 358. IT 50, coordinate code '1cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 359. IT 50, coordinate code '1cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 360. IT 50, coordinate code '1cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 361. IT 50, coordinate code '1cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 362. IT 50, coordinate code '1cab' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 363. IT 50, coordinate code '2abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 364. IT 50, coordinate code '2abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 365. IT 50, coordinate code '2abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 366. IT 50, coordinate code '2abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 367. IT 50, coordinate code '2abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 368. IT 50, coordinate code '2abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 369. IT 50, coordinate code '2bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 370. IT 50, coordinate code '2bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 371. IT 50, coordinate code '2bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 372. IT 50, coordinate code '2bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 373. IT 50, coordinate code '2bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 374. IT 50, coordinate code '2bca' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 375. IT 50, coordinate code '2cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 376. IT 50, coordinate code '2cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 377. IT 50, coordinate code '2cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 378. IT 50, coordinate code '2cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 379. IT 50, coordinate code '2cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 380. IT 50, coordinate code '2cab' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 381. IT 51, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 382. IT 51, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 383. IT 51, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 384. IT 51, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 385. IT 51, coordinate code '-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 386. IT 51, coordinate code '-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 387. IT 51, coordinate code '-cba' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 388. IT 51, coordinate code '-cba' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 389. IT 51, coordinate code '-cba' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 390. IT 51, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 391. IT 51, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 392. IT 51, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 393. IT 51, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 394. IT 51, coordinate code 'a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 395. IT 51, coordinate code 'a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 396. IT 51, coordinate code 'a-cb' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 397. IT 51, coordinate code 'a-cb' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 398. IT 51, coordinate code 'a-cb' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 399. IT 51, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 400. IT 51, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 401. IT 51, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 402. IT 51, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 403. IT 51, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 404. IT 51, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 405. IT 51, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 406. IT 51, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 407. IT 51, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 408. IT 51, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 409. IT 51, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 410. IT 51, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 411. IT 51, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 412. IT 51, coordinate code 'ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 413. IT 51, coordinate code 'ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 414. IT 51, coordinate code 'ba-c' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 415. IT 51, coordinate code 'ba-c' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 416. IT 51, coordinate code 'ba-c' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 417. IT 51, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 418. IT 51, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 419. IT 51, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 420. IT 51, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 421. IT 51, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 422. IT 51, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 423. IT 51, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 424. IT 51, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 425. IT 51, coordinate code 'bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 426. IT 51, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 427. IT 51, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 428. IT 51, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 429. IT 51, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 430. IT 51, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 431. IT 51, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 432. IT 51, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 433. IT 51, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 434. IT 51, coordinate code 'cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 435. IT 52, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 436. IT 52, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 437. IT 52, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 438. IT 52, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 439. IT 52, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 440. IT 52, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 441. IT 52, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 442. IT 52, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 443. IT 52, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 444. IT 52, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 445. IT 52, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 446. IT 52, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 447. IT 53, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 448. IT 53, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 449. IT 53, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 450. IT 53, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 451. IT 53, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 452. IT 53, coordinate code '-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 453. IT 53, coordinate code '-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 454. IT 53, coordinate code '-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 455. IT 53, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 456. IT 53, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 457. IT 53, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 458. IT 53, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 459. IT 53, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 460. IT 53, coordinate code 'a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 461. IT 53, coordinate code 'a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 462. IT 53, coordinate code 'a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 463. IT 53, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 464. IT 53, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 465. IT 53, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 466. IT 53, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 467. IT 53, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 468. IT 53, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 469. IT 53, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 470. IT 53, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 471. IT 53, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 472. IT 53, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 473. IT 53, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 474. IT 53, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 475. IT 53, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 476. IT 53, coordinate code 'ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 477. IT 53, coordinate code 'ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 478. IT 53, coordinate code 'ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 479. IT 53, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 480. IT 53, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 481. IT 53, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 482. IT 53, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 483. IT 53, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 484. IT 53, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 485. IT 53, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 486. IT 53, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 487. IT 53, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 488. IT 53, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 489. IT 53, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 490. IT 53, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 491. IT 53, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 492. IT 53, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 493. IT 53, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 494. IT 53, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 495. IT 54, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 496. IT 54, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 497. IT 54, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 498. IT 54, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 499. IT 54, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 500. IT 54, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 501. IT 54, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 502. IT 54, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 503. IT 54, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 504. IT 54, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 505. IT 54, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 506. IT 54, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 507. IT 54, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 508. IT 54, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 509. IT 54, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 510. IT 54, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 511. IT 54, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 512. IT 54, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 513. IT 55, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 514. IT 55, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 515. IT 55, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 516. IT 55, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 517. IT 55, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 518. IT 55, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 519. IT 55, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 520. IT 55, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 521. IT 55, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 522. IT 55, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 523. IT 55, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 524. IT 55, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 525. IT 55, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 526. IT 55, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 527. IT 55, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 528. IT 55, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 529. IT 55, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 530. IT 55, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 531. IT 55, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 532. IT 55, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 533. IT 55, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 534. IT 55, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 535. IT 55, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 536. IT 55, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 537. IT 56, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 538. IT 56, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 539. IT 56, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 540. IT 56, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 541. IT 56, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 542. IT 56, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 543. IT 57, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 544. IT 57, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 545. IT 57, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 546. IT 57, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 547. IT 57, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 548. IT 57, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 549. IT 57, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 550. IT 57, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 551. IT 57, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 552. IT 57, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 553. IT 57, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 554. IT 57, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 555. IT 58, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 556. IT 58, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 557. IT 58, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 558. IT 58, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 559. IT 58, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 560. IT 58, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 561. IT 58, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 562. IT 58, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 563. IT 58, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 564. IT 58, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 565. IT 58, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 566. IT 58, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 567. IT 58, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 568. IT 58, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 569. IT 58, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 570. IT 58, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 571. IT 58, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 572. IT 58, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 573. IT 58, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 574. IT 58, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 575. IT 58, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 576. IT 59, coordinate code '1abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 577. IT 59, coordinate code '1abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 578. IT 59, coordinate code '1bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 579. IT 59, coordinate code '1bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 580. IT 59, coordinate code '1cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 581. IT 59, coordinate code '1cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 582. IT 59, coordinate code '2abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 583. IT 59, coordinate code '2abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 584. IT 59, coordinate code '2bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 585. IT 59, coordinate code '2bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 586. IT 59, coordinate code '2cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 587. IT 59, coordinate code '2cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 588. IT 60, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 589. IT 60, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 590. IT 60, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 591. IT 60, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 592. IT 60, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 593. IT 60, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 594. IT 62, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 595. IT 62, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 596. IT 62, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 597. IT 62, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 598. IT 62, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 599. IT 62, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 600. IT 63, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 601. IT 63, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 602. IT 63, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 603. IT 63, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 604. IT 63, coordinate code '-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 605. IT 63, coordinate code '-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 606. IT 63, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 607. IT 63, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 608. IT 63, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 609. IT 63, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 610. IT 63, coordinate code 'a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 611. IT 63, coordinate code 'a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 612. IT 63, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 613. IT 63, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 614. IT 63, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 615. IT 63, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 616. IT 63, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 617. IT 63, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 618. IT 63, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 619. IT 63, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 620. IT 63, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 621. IT 63, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 622. IT 63, coordinate code 'ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 623. IT 63, coordinate code 'ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 624. IT 63, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 625. IT 63, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 626. IT 63, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 627. IT 63, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 628. IT 63, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 629. IT 63, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 630. IT 63, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 631. IT 63, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 632. IT 63, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 633. IT 63, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 634. IT 63, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 635. IT 63, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 636. IT 64, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 637. IT 64, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 638. IT 64, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 639. IT 64, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 640. IT 64, coordinate code '-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 641. IT 64, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 642. IT 64, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 643. IT 64, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 644. IT 64, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 645. IT 64, coordinate code 'a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 646. IT 64, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 647. IT 64, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 648. IT 64, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 649. IT 64, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 650. IT 64, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 651. IT 64, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 652. IT 64, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 653. IT 64, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 654. IT 64, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 655. IT 64, coordinate code 'ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 656. IT 64, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 657. IT 64, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 658. IT 64, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 659. IT 64, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 660. IT 64, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 661. IT 64, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 662. IT 64, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 663. IT 64, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 664. IT 64, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 665. IT 64, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 666. IT 65, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 667. IT 65, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 668. IT 65, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 669. IT 65, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 670. IT 65, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 671. IT 65, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 672. IT 65, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 673. IT 65, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 674. IT 65, coordinate code 'abc' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 675. IT 65, coordinate code 'abc' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 676. IT 65, coordinate code 'abc' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 677. IT 65, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 678. IT 65, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 679. IT 65, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 680. IT 65, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 681. IT 65, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 682. IT 65, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 683. IT 65, coordinate code 'bca' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 684. IT 65, coordinate code 'bca' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 685. IT 65, coordinate code 'bca' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 686. IT 65, coordinate code 'bca' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 687. IT 65, coordinate code 'bca' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 688. IT 65, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 689. IT 65, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 690. IT 65, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 691. IT 65, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 692. IT 65, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 693. IT 65, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 694. IT 65, coordinate code 'cab' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 695. IT 65, coordinate code 'cab' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 696. IT 65, coordinate code 'cab' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 697. IT 65, coordinate code 'cab' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 698. IT 65, coordinate code 'cab' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 699. IT 66, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 700. IT 66, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 701. IT 66, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 702. IT 66, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 703. IT 66, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 704. IT 66, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 705. IT 66, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 706. IT 66, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 707. IT 66, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 708. IT 66, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 709. IT 66, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 710. IT 66, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 711. IT 66, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 712. IT 66, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 713. IT 66, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 714. IT 66, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 715. IT 66, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 716. IT 66, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 717. IT 66, coordinate code 'bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 718. IT 66, coordinate code 'bca' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 719. IT 66, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 720. IT 66, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 721. IT 66, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 722. IT 66, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 723. IT 66, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 724. IT 66, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 725. IT 66, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 726. IT 66, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 727. IT 66, coordinate code 'cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 728. IT 66, coordinate code 'cab' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 729. IT 67, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 730. IT 67, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 731. IT 67, coordinate code '-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 732. IT 67, coordinate code '-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 733. IT 67, coordinate code '-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 734. IT 67, coordinate code '-cba' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 735. IT 67, coordinate code '-cba' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 736. IT 67, coordinate code '-cba' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 737. IT 67, coordinate code '-cba' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 738. IT 67, coordinate code '-cba' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 739. IT 67, coordinate code '-cba' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 740. IT 67, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 741. IT 67, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 742. IT 67, coordinate code 'a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 743. IT 67, coordinate code 'a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 744. IT 67, coordinate code 'a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 745. IT 67, coordinate code 'a-cb' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 746. IT 67, coordinate code 'a-cb' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 747. IT 67, coordinate code 'a-cb' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 748. IT 67, coordinate code 'a-cb' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 749. IT 67, coordinate code 'a-cb' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 750. IT 67, coordinate code 'a-cb' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 751. IT 67, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 752. IT 67, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 753. IT 67, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 754. IT 67, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 755. IT 67, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 756. IT 67, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 757. IT 67, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 758. IT 67, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 759. IT 67, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 760. IT 67, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 761. IT 67, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 762. IT 67, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 763. IT 67, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 764. IT 67, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 765. IT 67, coordinate code 'ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 766. IT 67, coordinate code 'ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 767. IT 67, coordinate code 'ba-c' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 768. IT 67, coordinate code 'ba-c' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 769. IT 67, coordinate code 'ba-c' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 770. IT 67, coordinate code 'ba-c' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 771. IT 67, coordinate code 'ba-c' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 772. IT 67, coordinate code 'ba-c' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 773. IT 67, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 774. IT 67, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 775. IT 67, coordinate code 'bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 776. IT 67, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 777. IT 67, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 778. IT 67, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 779. IT 67, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 780. IT 67, coordinate code 'bca' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 781. IT 67, coordinate code 'bca' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 782. IT 67, coordinate code 'bca' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 783. IT 67, coordinate code 'bca' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 784. IT 67, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 785. IT 67, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 786. IT 67, coordinate code 'cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 787. IT 67, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 788. IT 67, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 789. IT 67, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 790. IT 67, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 791. IT 67, coordinate code 'cab' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 792. IT 67, coordinate code 'cab' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 793. IT 67, coordinate code 'cab' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 794. IT 67, coordinate code 'cab' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 795. IT 68, coordinate code '1-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 796. IT 68, coordinate code '1-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 797. IT 68, coordinate code '1-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 798. IT 68, coordinate code '1-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 799. IT 68, coordinate code '1a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 800. IT 68, coordinate code '1a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 801. IT 68, coordinate code '1a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 802. IT 68, coordinate code '1a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 803. IT 68, coordinate code '1abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 804. IT 68, coordinate code '1abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 805. IT 68, coordinate code '1abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 806. IT 68, coordinate code '1abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 807. IT 68, coordinate code '1ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 808. IT 68, coordinate code '1ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 809. IT 68, coordinate code '1ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 810. IT 68, coordinate code '1ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 811. IT 68, coordinate code '1bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 812. IT 68, coordinate code '1bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 813. IT 68, coordinate code '1bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 814. IT 68, coordinate code '1bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 815. IT 68, coordinate code '1cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 816. IT 68, coordinate code '1cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 817. IT 68, coordinate code '1cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 818. IT 68, coordinate code '1cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 819. IT 68, coordinate code '2-cba' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 820. IT 68, coordinate code '2-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 821. IT 68, coordinate code '2-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 822. IT 68, coordinate code '2-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 823. IT 68, coordinate code '2a-cb' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 824. IT 68, coordinate code '2a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 825. IT 68, coordinate code '2a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 826. IT 68, coordinate code '2a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 827. IT 68, coordinate code '2abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 828. IT 68, coordinate code '2abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 829. IT 68, coordinate code '2abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 830. IT 68, coordinate code '2abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 831. IT 68, coordinate code '2ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 832. IT 68, coordinate code '2ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 833. IT 68, coordinate code '2ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 834. IT 68, coordinate code '2ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 835. IT 68, coordinate code '2bca' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 836. IT 68, coordinate code '2bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 837. IT 68, coordinate code '2bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 838. IT 68, coordinate code '2bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 839. IT 68, coordinate code '2cab' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 840. IT 68, coordinate code '2cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 841. IT 68, coordinate code '2cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 842. IT 68, coordinate code '2cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 843. IT 69, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 844. IT 69, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 845. IT 69, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 846. IT 69, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 847. IT 69, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 848. IT 69, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 849. IT 69, coordinate code 'abc' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 850. IT 69, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 851. IT 69, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 852. IT 69, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 853. IT 69, coordinate code 'abc' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 854. IT 70, coordinate code '1abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 855. IT 70, coordinate code '1abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 856. IT 70, coordinate code '1abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 857. IT 70, coordinate code '2abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 858. IT 70, coordinate code '2abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 859. IT 70, coordinate code '2abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 860. IT 71, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 861. IT 71, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 862. IT 71, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 863. IT 71, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 864. IT 71, coordinate code 'abc' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 865. IT 71, coordinate code 'abc' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 866. IT 71, coordinate code 'abc' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 867. IT 72, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 868. IT 72, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 869. IT 72, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 870. IT 72, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 871. IT 72, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 872. IT 72, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 873. IT 72, coordinate code 'abc' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 874. IT 72, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 875. IT 72, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 876. IT 72, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 877. IT 72, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 878. IT 72, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 879. IT 72, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 880. IT 72, coordinate code 'bca' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 881. IT 72, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 882. IT 72, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 883. IT 72, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 884. IT 72, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 885. IT 72, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 886. IT 72, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 887. IT 72, coordinate code 'cab' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 888. IT 73, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 889. IT 73, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 890. IT 73, coordinate code 'abc' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 891. IT 73, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 892. IT 73, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 893. IT 73, coordinate code 'ba-c' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 894. IT 74, coordinate code '-cba' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 895. IT 74, coordinate code '-cba' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 896. IT 74, coordinate code '-cba' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 897. IT 74, coordinate code '-cba' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 898. IT 74, coordinate code '-cba' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 899. IT 74, coordinate code '-cba' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 900. IT 74, coordinate code '-cba' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 901. IT 74, coordinate code '-cba' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 902. IT 74, coordinate code 'a-cb' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 903. IT 74, coordinate code 'a-cb' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 904. IT 74, coordinate code 'a-cb' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 905. IT 74, coordinate code 'a-cb' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 906. IT 74, coordinate code 'a-cb' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 907. IT 74, coordinate code 'a-cb' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 908. IT 74, coordinate code 'a-cb' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 909. IT 74, coordinate code 'a-cb' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 910. IT 74, coordinate code 'abc' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 911. IT 74, coordinate code 'abc' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 912. IT 74, coordinate code 'abc' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 913. IT 74, coordinate code 'abc' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 914. IT 74, coordinate code 'abc' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 915. IT 74, coordinate code 'abc' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 916. IT 74, coordinate code 'abc' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 917. IT 74, coordinate code 'abc' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 918. IT 74, coordinate code 'ba-c' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 919. IT 74, coordinate code 'ba-c' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 920. IT 74, coordinate code 'ba-c' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 921. IT 74, coordinate code 'ba-c' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 922. IT 74, coordinate code 'ba-c' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 923. IT 74, coordinate code 'ba-c' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 924. IT 74, coordinate code 'ba-c' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 925. IT 74, coordinate code 'ba-c' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 926. IT 74, coordinate code 'bca' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 927. IT 74, coordinate code 'bca' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 928. IT 74, coordinate code 'bca' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 929. IT 74, coordinate code 'bca' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 930. IT 74, coordinate code 'bca' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 931. IT 74, coordinate code 'bca' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 932. IT 74, coordinate code 'bca' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 933. IT 74, coordinate code 'bca' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 934. IT 74, coordinate code 'cab' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 935. IT 74, coordinate code 'cab' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 936. IT 74, coordinate code 'cab' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 937. IT 74, coordinate code 'cab' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 938. IT 74, coordinate code 'cab' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 939. IT 74, coordinate code 'cab' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 940. IT 74, coordinate code 'cab' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 941. IT 74, coordinate code 'cab' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 942. IT 75, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 943. IT 75, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 944. IT 75, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 945. IT 77, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 946. IT 77, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 947. IT 77, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 948. IT 79, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 949. IT 79, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 950. IT 80, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 951. IT 81, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 952. IT 81, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 953. IT 81, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 954. IT 81, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 955. IT 81, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 956. IT 81, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 957. IT 81, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 958. IT 82, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 959. IT 82, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 960. IT 82, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 961. IT 82, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 962. IT 82, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 963. IT 82, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 964. IT 83, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 965. IT 83, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 966. IT 83, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 967. IT 83, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 968. IT 83, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 969. IT 83, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 970. IT 83, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 971. IT 83, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 972. IT 83, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 973. IT 83, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 974. IT 83, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 975. IT 84, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 976. IT 84, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 977. IT 84, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 978. IT 84, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 979. IT 84, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 980. IT 84, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 981. IT 84, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 982. IT 84, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 983. IT 84, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 984. IT 84, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 985. IT 85, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 986. IT 85, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 987. IT 85, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 988. IT 85, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 989. IT 85, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 990. IT 85, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 991. IT 85, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 992. IT 85, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 993. IT 86, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 994. IT 86, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 995. IT 86, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 996. IT 86, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 997. IT 86, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 998. IT 86, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 999. IT 86, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1000. IT 86, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1001. IT 87, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1002. IT 87, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1003. IT 87, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1004. IT 87, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1005. IT 87, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1006. IT 87, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1007. IT 87, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1008. IT 88, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1009. IT 88, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1010. IT 88, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1011. IT 88, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1012. IT 88, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1013. IT 88, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1014. IT 89, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1015. IT 89, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1016. IT 89, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1017. IT 89, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1018. IT 89, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1019. IT 89, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1020. IT 89, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1021. IT 89, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1022. IT 89, coordinate code '1' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1023. IT 90, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1024. IT 90, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1025. IT 90, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1026. IT 90, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1027. IT 90, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1028. IT 90, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1029. IT 91, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1030. IT 91, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1031. IT 91, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1032. IT 92, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1033. IT 93, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1034. IT 93, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1035. IT 93, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1036. IT 93, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1037. IT 93, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1038. IT 93, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1039. IT 93, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1040. IT 93, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1041. IT 93, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1042. IT 93, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1043. IT 93, coordinate code '1' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1044. IT 94, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1045. IT 94, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1046. IT 94, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1047. IT 94, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1048. IT 94, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1049. IT 94, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1050. IT 95, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1051. IT 95, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1052. IT 95, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1053. IT 96, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1054. IT 97, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1055. IT 97, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1056. IT 97, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1057. IT 97, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1058. IT 97, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1059. IT 97, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1060. IT 97, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1061. IT 98, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1062. IT 98, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1063. IT 98, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1064. IT 98, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1065. IT 98, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1066. IT 98, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1067. IT 99, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1068. IT 99, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1069. IT 99, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1070. IT 99, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1071. IT 100, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1072. IT 100, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1073. IT 100, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1074. IT 101, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1075. IT 101, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1076. IT 101, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1077. IT 101, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1078. IT 102, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1079. IT 102, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1080. IT 102, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1081. IT 103, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1082. IT 103, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1083. IT 103, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1084. IT 104, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1085. IT 104, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1086. IT 105, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1087. IT 105, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1088. IT 105, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1089. IT 105, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1090. IT 105, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1091. IT 106, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1092. IT 106, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1093. IT 107, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1094. IT 107, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1095. IT 107, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1096. IT 108, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1097. IT 108, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1098. IT 108, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1099. IT 109, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1100. IT 109, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1101. IT 110, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1102. IT 111, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1103. IT 111, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1104. IT 111, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1105. IT 111, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1106. IT 111, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1107. IT 111, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1108. IT 111, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1109. IT 111, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1110. IT 112, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1111. IT 112, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1112. IT 112, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1113. IT 112, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1114. IT 112, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1115. IT 112, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1116. IT 112, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1117. IT 112, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1118. IT 112, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1119. IT 113, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1120. IT 113, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1121. IT 113, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1122. IT 113, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1123. IT 113, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1124. IT 114, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1125. IT 114, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1126. IT 114, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1127. IT 114, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1128. IT 115, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1129. IT 115, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1130. IT 115, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1131. IT 115, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1132. IT 115, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1133. IT 115, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1134. IT 115, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1135. IT 115, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1136. IT 115, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1137. IT 115, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1138. IT 115, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1139. IT 116, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1140. IT 116, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1141. IT 116, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1142. IT 116, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1143. IT 116, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1144. IT 116, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1145. IT 116, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1146. IT 116, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1147. IT 116, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1148. IT 117, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1149. IT 117, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1150. IT 117, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1151. IT 117, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1152. IT 117, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1153. IT 117, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1154. IT 117, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1155. IT 117, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1156. IT 118, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1157. IT 118, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1158. IT 118, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1159. IT 118, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1160. IT 118, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1161. IT 118, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1162. IT 118, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1163. IT 118, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1164. IT 119, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1165. IT 119, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1166. IT 119, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1167. IT 119, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1168. IT 119, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1169. IT 119, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1170. IT 119, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1171. IT 119, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1172. IT 119, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1173. IT 120, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1174. IT 120, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1175. IT 120, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1176. IT 120, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1177. IT 120, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1178. IT 120, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1179. IT 120, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1180. IT 120, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1181. IT 121, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1182. IT 121, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1183. IT 121, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1184. IT 121, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1185. IT 121, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1186. IT 121, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1187. IT 122, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1188. IT 122, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1189. IT 122, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1190. IT 122, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1191. IT 123, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1192. IT 123, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1193. IT 123, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1194. IT 123, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1195. IT 123, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1196. IT 123, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1197. IT 123, coordinate code '1' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1198. IT 123, coordinate code '1' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1199. IT 123, coordinate code '1' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1200. IT 123, coordinate code '1' Wyckoff r - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1201. IT 123, coordinate code '1' Wyckoff s - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1202. IT 123, coordinate code '1' Wyckoff t - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1203. IT 124, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1204. IT 124, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1205. IT 124, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1206. IT 124, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1207. IT 124, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1208. IT 124, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1209. IT 124, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1210. IT 124, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1211. IT 124, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1212. IT 124, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1213. IT 125, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1214. IT 125, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1215. IT 125, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1216. IT 125, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1217. IT 125, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1218. IT 125, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1219. IT 125, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1220. IT 125, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1221. IT 125, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1222. IT 125, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1223. IT 125, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1224. IT 125, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1225. IT 125, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1226. IT 125, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1227. IT 125, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1228. IT 125, coordinate code '2' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1229. IT 125, coordinate code '2' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1230. IT 125, coordinate code '2' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1231. IT 126, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1232. IT 126, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1233. IT 126, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1234. IT 126, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1235. IT 126, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1236. IT 126, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1237. IT 126, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1238. IT 126, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1239. IT 126, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1240. IT 126, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1241. IT 126, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1242. IT 126, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1243. IT 127, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1244. IT 127, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1245. IT 127, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1246. IT 127, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1247. IT 127, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1248. IT 127, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1249. IT 127, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1250. IT 127, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1251. IT 127, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1252. IT 127, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1253. IT 127, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1254. IT 128, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1255. IT 128, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1256. IT 128, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1257. IT 128, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1258. IT 128, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1259. IT 128, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1260. IT 128, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1261. IT 128, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1262. IT 129, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1263. IT 129, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1264. IT 129, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1265. IT 129, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1266. IT 129, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1267. IT 129, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1268. IT 129, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1269. IT 129, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1270. IT 129, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1271. IT 129, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1272. IT 129, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1273. IT 129, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1274. IT 129, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1275. IT 129, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1276. IT 129, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1277. IT 129, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1278. IT 129, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1279. IT 129, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1280. IT 130, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1281. IT 130, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1282. IT 130, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1283. IT 130, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1284. IT 130, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1285. IT 130, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1286. IT 130, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1287. IT 130, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1288. IT 130, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1289. IT 130, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1290. IT 131, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1291. IT 131, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1292. IT 131, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1293. IT 131, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1294. IT 131, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1295. IT 131, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1296. IT 131, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1297. IT 131, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1298. IT 131, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1299. IT 131, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1300. IT 131, coordinate code '1' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1301. IT 131, coordinate code '1' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1302. IT 131, coordinate code '1' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1303. IT 132, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1304. IT 132, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1305. IT 132, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1306. IT 132, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1307. IT 132, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1308. IT 132, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1309. IT 132, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1310. IT 132, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1311. IT 132, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1312. IT 132, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1313. IT 132, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1314. IT 132, coordinate code '1' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1315. IT 133, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1316. IT 133, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1317. IT 133, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1318. IT 133, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1319. IT 133, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1320. IT 133, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1321. IT 133, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1322. IT 133, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1323. IT 133, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1324. IT 133, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1325. IT 133, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1326. IT 133, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1327. IT 133, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1328. IT 133, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1329. IT 134, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1330. IT 134, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1331. IT 134, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1332. IT 134, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1333. IT 134, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1334. IT 134, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1335. IT 134, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1336. IT 134, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1337. IT 134, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1338. IT 134, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1339. IT 134, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1340. IT 134, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1341. IT 134, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1342. IT 134, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1343. IT 134, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1344. IT 134, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1345. IT 134, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1346. IT 134, coordinate code '2' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1347. IT 134, coordinate code '2' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1348. IT 134, coordinate code '2' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1349. IT 135, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1350. IT 135, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1351. IT 135, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1352. IT 135, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1353. IT 135, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1354. IT 135, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1355. IT 135, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1356. IT 135, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1357. IT 136, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1358. IT 136, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1359. IT 136, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1360. IT 136, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1361. IT 136, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1362. IT 136, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1363. IT 136, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1364. IT 136, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1365. IT 136, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1366. IT 136, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1367. IT 137, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1368. IT 137, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1369. IT 137, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1370. IT 137, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1371. IT 137, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1372. IT 137, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1373. IT 137, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1374. IT 137, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1375. IT 137, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1376. IT 137, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1377. IT 137, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1378. IT 137, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1379. IT 138, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1380. IT 138, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1381. IT 138, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1382. IT 138, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1383. IT 138, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1384. IT 138, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1385. IT 138, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1386. IT 138, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1387. IT 138, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1388. IT 138, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1389. IT 138, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1390. IT 138, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1391. IT 138, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1392. IT 138, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1393. IT 138, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1394. IT 138, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1395. IT 138, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1396. IT 138, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1397. IT 139, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1398. IT 139, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1399. IT 139, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1400. IT 139, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1401. IT 139, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1402. IT 139, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1403. IT 139, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1404. IT 139, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1405. IT 139, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1406. IT 139, coordinate code '1' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1407. IT 140, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1408. IT 140, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1409. IT 140, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1410. IT 140, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1411. IT 140, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1412. IT 140, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1413. IT 140, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1414. IT 140, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1415. IT 140, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1416. IT 140, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1417. IT 141, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1418. IT 141, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1419. IT 141, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1420. IT 141, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1421. IT 141, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1422. IT 141, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1423. IT 141, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1424. IT 141, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1425. IT 141, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1426. IT 141, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1427. IT 141, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1428. IT 141, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1429. IT 141, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1430. IT 141, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1431. IT 141, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1432. IT 141, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1433. IT 142, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1434. IT 142, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1435. IT 142, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1436. IT 142, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1437. IT 142, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1438. IT 142, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1439. IT 142, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1440. IT 142, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1441. IT 142, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1442. IT 142, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1443. IT 143, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1444. IT 143, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1445. IT 143, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1446. IT 146, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1447. IT 146, coordinate code 'r' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1448. IT 147, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1449. IT 147, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1450. IT 147, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1451. IT 147, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1452. IT 148, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1453. IT 148, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1454. IT 148, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1455. IT 148, coordinate code 'r' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1456. IT 148, coordinate code 'r' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1457. IT 148, coordinate code 'r' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1458. IT 149, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1459. IT 149, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1460. IT 149, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1461. IT 149, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1462. IT 149, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1463. IT 149, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1464. IT 149, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1465. IT 149, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1466. IT 149, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1467. IT 149, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1468. IT 149, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1469. IT 150, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["32."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1470. IT 150, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["32."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1471. IT 150, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1472. IT 150, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1473. IT 150, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1474. IT 150, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1475. IT 151, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1476. IT 151, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1477. IT 152, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1478. IT 152, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1479. IT 153, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1480. IT 153, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1481. IT 154, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1482. IT 154, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1483. IT 155, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1484. IT 155, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1485. IT 155, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1486. IT 155, coordinate code 'r' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1487. IT 155, coordinate code 'r' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1488. IT 155, coordinate code 'r' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1489. IT 156, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1490. IT 156, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1491. IT 156, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1492. IT 156, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1493. IT 157, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1494. IT 157, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1495. IT 157, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1496. IT 158, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1497. IT 158, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1498. IT 158, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1499. IT 159, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1500. IT 159, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1501. IT 160, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1502. IT 160, coordinate code 'r' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1503. IT 161, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1504. IT 161, coordinate code 'r' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1505. IT 162, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1506. IT 162, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1507. IT 162, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1508. IT 162, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1509. IT 162, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1510. IT 162, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1511. IT 162, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1512. IT 162, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1513. IT 162, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1514. IT 162, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1515. IT 162, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1516. IT 163, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1517. IT 163, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1518. IT 163, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1519. IT 163, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1520. IT 163, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1521. IT 163, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1522. IT 163, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1523. IT 164, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1524. IT 164, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1525. IT 164, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1526. IT 164, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1527. IT 164, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1528. IT 164, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1529. IT 164, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1530. IT 164, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1531. IT 164, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1532. IT 165, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["32."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1533. IT 165, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1534. IT 165, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1535. IT 165, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1536. IT 165, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1537. IT 166, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1538. IT 166, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1539. IT 166, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1540. IT 166, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1541. IT 166, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1542. IT 166, coordinate code 'r' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1543. IT 166, coordinate code 'r' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1544. IT 166, coordinate code 'r' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1545. IT 166, coordinate code 'r' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1546. IT 166, coordinate code 'r' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1547. IT 167, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1548. IT 167, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1549. IT 167, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1550. IT 167, coordinate code 'r' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1551. IT 167, coordinate code 'r' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1552. IT 167, coordinate code 'r' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1553. IT 168, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6"]` - - cryspy wyckoff.dat: `["6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1554. IT 168, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1555. IT 168, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1556. IT 171, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1557. IT 171, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1558. IT 172, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1559. IT 172, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1560. IT 173, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1561. IT 173, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1562. IT 174, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1563. IT 174, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1564. IT 174, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1565. IT 174, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1566. IT 174, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1567. IT 174, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1568. IT 174, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1569. IT 174, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1570. IT 174, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1571. IT 174, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1572. IT 174, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1573. IT 175, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6/m"]` - - cryspy wyckoff.dat: `["6/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1574. IT 175, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6/m"]` - - cryspy wyckoff.dat: `["6/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1575. IT 175, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1576. IT 175, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1577. IT 175, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6"]` - - cryspy wyckoff.dat: `["6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1578. IT 175, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1579. IT 175, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1580. IT 175, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1581. IT 175, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1582. IT 175, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1583. IT 175, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1584. IT 176, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1585. IT 176, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `["-3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1586. IT 176, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1587. IT 176, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1588. IT 176, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1589. IT 176, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1590. IT 176, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1591. IT 177, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1592. IT 177, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1593. IT 177, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6"]` - - cryspy wyckoff.dat: `["6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1594. IT 177, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1595. IT 177, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1596. IT 177, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1597. IT 177, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1598. IT 177, coordinate code 'h' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1599. IT 177, coordinate code 'h' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1600. IT 178, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1601. IT 178, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1602. IT 179, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1603. IT 179, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1604. IT 180, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1605. IT 180, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1606. IT 180, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1607. IT 180, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1608. IT 180, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1609. IT 180, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1610. IT 181, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1611. IT 181, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1612. IT 181, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1613. IT 181, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1614. IT 181, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1615. IT 181, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1616. IT 182, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["32."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1617. IT 182, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1618. IT 182, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1619. IT 182, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1620. IT 182, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1621. IT 182, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1622. IT 182, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1623. IT 182, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1624. IT 183, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1625. IT 183, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1626. IT 183, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1627. IT 183, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1628. IT 184, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6"]` - - cryspy wyckoff.dat: `["6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1629. IT 184, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1630. IT 184, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1631. IT 185, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1632. IT 185, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1633. IT 185, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1634. IT 186, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1635. IT 186, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1636. IT 186, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1637. IT 187, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1638. IT 187, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1639. IT 187, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1640. IT 187, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1641. IT 187, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1642. IT 187, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1643. IT 187, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1644. IT 187, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1645. IT 187, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1646. IT 187, coordinate code 'h' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1647. IT 187, coordinate code 'h' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1648. IT 187, coordinate code 'h' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1649. IT 188, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1650. IT 188, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1651. IT 188, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1652. IT 188, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1653. IT 188, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1654. IT 188, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1655. IT 188, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1656. IT 188, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1657. IT 188, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1658. IT 188, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1659. IT 188, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1660. IT 189, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1661. IT 189, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1662. IT 189, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1663. IT 189, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1664. IT 189, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1665. IT 189, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1666. IT 189, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1667. IT 189, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1668. IT 189, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1669. IT 190, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["32."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1670. IT 190, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1671. IT 190, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1672. IT 190, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1673. IT 190, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1674. IT 190, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1675. IT 190, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1676. IT 190, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1677. IT 191, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1678. IT 191, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1679. IT 191, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1680. IT 191, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2mm"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1681. IT 191, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1682. IT 191, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1683. IT 191, coordinate code 'h' Wyckoff n - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1684. IT 191, coordinate code 'h' Wyckoff o - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1685. IT 191, coordinate code 'h' Wyckoff p - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1686. IT 191, coordinate code 'h' Wyckoff q - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1687. IT 192, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6/m"]` - - cryspy wyckoff.dat: `["6/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1688. IT 192, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1689. IT 192, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1690. IT 192, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["6"]` - - cryspy wyckoff.dat: `["6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1691. IT 192, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1692. IT 192, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1693. IT 192, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1694. IT 192, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1695. IT 192, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1696. IT 192, coordinate code 'h' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1697. IT 193, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1698. IT 193, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-6"]` - - cryspy wyckoff.dat: `["-6.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1699. IT 193, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `["3.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1700. IT 193, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1701. IT 193, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["..2/m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1702. IT 193, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m2m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1703. IT 193, coordinate code 'h' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `["3.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1704. IT 193, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1705. IT 193, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1706. IT 193, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1707. IT 194, coordinate code 'h' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `["-3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1708. IT 194, coordinate code 'h' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1709. IT 194, coordinate code 'h' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1710. IT 194, coordinate code 'h' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-62m"]` - - cryspy wyckoff.dat: `["-6m2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1711. IT 194, coordinate code 'h' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1712. IT 194, coordinate code 'h' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `["3m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1713. IT 194, coordinate code 'h' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `[".2/m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1714. IT 194, coordinate code 'h' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `[".2."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1715. IT 194, coordinate code 'h' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1716. IT 194, coordinate code 'h' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `[".m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1717. IT 195, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1718. IT 195, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1719. IT 195, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1720. IT 195, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1721. IT 195, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1722. IT 195, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1723. IT 195, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1724. IT 196, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1725. IT 196, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1726. IT 196, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1727. IT 196, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1728. IT 196, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1729. IT 196, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1730. IT 196, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1731. IT 197, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1732. IT 197, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1733. IT 197, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1734. IT 197, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1735. IT 198, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1736. IT 199, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1737. IT 199, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1738. IT 200, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1739. IT 200, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1740. IT 200, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1741. IT 200, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1742. IT 200, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1743. IT 201, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1744. IT 201, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1745. IT 201, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1746. IT 201, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1747. IT 201, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1748. IT 201, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1749. IT 201, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1750. IT 201, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1751. IT 201, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1752. IT 201, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1753. IT 201, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1754. IT 201, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1755. IT 202, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1756. IT 202, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1757. IT 202, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1758. IT 202, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2/m"]` - - cryspy wyckoff.dat: `["2/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1759. IT 202, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1760. IT 202, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1761. IT 202, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1762. IT 203, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1763. IT 203, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1764. IT 203, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1765. IT 203, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1766. IT 203, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1767. IT 203, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1768. IT 203, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1769. IT 203, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1770. IT 203, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1771. IT 203, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1772. IT 203, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1773. IT 203, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1774. IT 204, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1775. IT 204, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1776. IT 204, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1777. IT 204, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1778. IT 205, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1779. IT 205, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1780. IT 205, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1781. IT 206, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1782. IT 206, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1783. IT 206, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1784. IT 206, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1785. IT 207, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["422"]` - - cryspy wyckoff.dat: `["42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1786. IT 207, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["422"]` - - cryspy wyckoff.dat: `["42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1787. IT 207, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1788. IT 207, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1789. IT 207, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1790. IT 207, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1791. IT 207, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1792. IT 207, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1793. IT 208, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1794. IT 208, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1795. IT 208, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1796. IT 208, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1797. IT 208, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1798. IT 208, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1799. IT 208, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1800. IT 208, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1801. IT 208, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1802. IT 208, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1803. IT 208, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1804. IT 209, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1805. IT 209, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1806. IT 209, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1807. IT 209, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1808. IT 209, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1809. IT 209, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1810. IT 209, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1811. IT 210, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1812. IT 210, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1813. IT 210, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1814. IT 210, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1815. IT 210, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1816. IT 210, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1817. IT 210, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1818. IT 211, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["422"]` - - cryspy wyckoff.dat: `["42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1819. IT 211, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1820. IT 211, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1821. IT 211, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1822. IT 211, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1823. IT 211, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1824. IT 211, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1825. IT 211, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1826. IT 212, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1827. IT 212, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1828. IT 212, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1829. IT 212, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1830. IT 213, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1831. IT 213, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1832. IT 213, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1833. IT 213, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1834. IT 214, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1835. IT 214, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1836. IT 214, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1837. IT 214, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1838. IT 214, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1839. IT 214, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1840. IT 214, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1841. IT 214, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1842. IT 215, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1843. IT 215, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1844. IT 215, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1845. IT 215, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1846. IT 215, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1847. IT 215, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1848. IT 215, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1849. IT 216, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1850. IT 216, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1851. IT 216, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1852. IT 216, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1853. IT 217, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1854. IT 217, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1855. IT 217, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1856. IT 217, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1857. IT 217, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1858. IT 217, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1859. IT 218, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1860. IT 218, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1861. IT 218, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1862. IT 218, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1863. IT 218, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1864. IT 218, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1865. IT 218, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1866. IT 219, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1867. IT 219, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1868. IT 219, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1869. IT 219, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1870. IT 219, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1871. IT 219, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1872. IT 219, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1873. IT 220, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1874. IT 220, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1875. IT 220, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1876. IT 220, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1877. IT 221, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/mmm"]` - - cryspy wyckoff.dat: `["4/mm."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1878. IT 221, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/mmm"]` - - cryspy wyckoff.dat: `["4/mm."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1879. IT 221, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4mm"]` - - cryspy wyckoff.dat: `["4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1880. IT 221, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4mm"]` - - cryspy wyckoff.dat: `["4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1881. IT 221, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1882. IT 221, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1883. IT 221, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1884. IT 221, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1885. IT 221, coordinate code '1' Wyckoff l - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1886. IT 221, coordinate code '1' Wyckoff m - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1887. IT 222, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["422"]` - - cryspy wyckoff.dat: `["42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1888. IT 222, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1889. IT 222, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1890. IT 222, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1891. IT 222, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1892. IT 222, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1893. IT 222, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1894. IT 222, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["422"]` - - cryspy wyckoff.dat: `["42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1895. IT 222, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1896. IT 222, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1897. IT 222, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1898. IT 222, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1899. IT 222, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1900. IT 222, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1901. IT 223, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1902. IT 223, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1903. IT 223, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1904. IT 223, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1905. IT 223, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1906. IT 223, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1907. IT 223, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1908. IT 224, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1909. IT 224, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1910. IT 224, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1911. IT 224, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1912. IT 224, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1913. IT 224, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1914. IT 224, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1915. IT 224, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1916. IT 224, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1917. IT 224, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1918. IT 224, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1919. IT 224, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1920. IT 224, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-42."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1921. IT 224, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1922. IT 224, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1923. IT 224, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1924. IT 224, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1925. IT 224, coordinate code '2' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1926. IT 224, coordinate code '2' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1927. IT 224, coordinate code '2' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1928. IT 225, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mmm"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1929. IT 225, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4mm"]` - - cryspy wyckoff.dat: `["4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1930. IT 225, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1931. IT 225, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1932. IT 225, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1933. IT 225, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1934. IT 225, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1935. IT 225, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1936. IT 226, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m-3"]` - - cryspy wyckoff.dat: `["m-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1937. IT 226, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1938. IT 226, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/m"]` - - cryspy wyckoff.dat: `["4/m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1939. IT 226, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4"]` - - cryspy wyckoff.dat: `["4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1940. IT 226, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1941. IT 226, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1942. IT 226, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1943. IT 227, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1944. IT 227, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1945. IT 227, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1946. IT 227, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1947. IT 227, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1948. IT 227, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1949. IT 227, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1950. IT 227, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1951. IT 227, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1952. IT 227, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["2.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1953. IT 227, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1954. IT 227, coordinate code '2' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1955. IT 228, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1956. IT 228, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1957. IT 228, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1958. IT 228, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1959. IT 228, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1960. IT 228, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1961. IT 228, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1962. IT 228, coordinate code '2' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["23"]` - - cryspy wyckoff.dat: `["23."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1963. IT 228, coordinate code '2' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1964. IT 228, coordinate code '2' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1965. IT 228, coordinate code '2' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1966. IT 228, coordinate code '2' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1967. IT 228, coordinate code '2' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1968. IT 228, coordinate code '2' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1969. IT 229, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4/mmm"]` - - cryspy wyckoff.dat: `["4/mm."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1970. IT 229, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3m"]` - - cryspy wyckoff.dat: `[".-3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1971. IT 229, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-42m"]` - - cryspy wyckoff.dat: `["-4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1972. IT 229, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["4mm"]` - - cryspy wyckoff.dat: `["4m."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1973. IT 229, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3m"]` - - cryspy wyckoff.dat: `[".3m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1974. IT 229, coordinate code '1' Wyckoff h - -- Field: `site_symmetry` -- Source values: - - cctbx: `["mm2"]` - - cryspy wyckoff.dat: `["m.m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1975. IT 229, coordinate code '1' Wyckoff i - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1976. IT 229, coordinate code '1' Wyckoff j - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["m.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1977. IT 229, coordinate code '1' Wyckoff k - -- Field: `site_symmetry` -- Source values: - - cctbx: `["m"]` - - cryspy wyckoff.dat: `["..m"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1978. IT 230, coordinate code '1' Wyckoff a - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-3"]` - - cryspy wyckoff.dat: `[".-3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1979. IT 230, coordinate code '1' Wyckoff b - -- Field: `site_symmetry` -- Source values: - - cctbx: `["32"]` - - cryspy wyckoff.dat: `[".32"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1980. IT 230, coordinate code '1' Wyckoff c - -- Field: `site_symmetry` -- Source values: - - cctbx: `["222"]` - - cryspy wyckoff.dat: `["2.2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1981. IT 230, coordinate code '1' Wyckoff d - -- Field: `site_symmetry` -- Source values: - - cctbx: `["-4"]` - - cryspy wyckoff.dat: `["-4.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1982. IT 230, coordinate code '1' Wyckoff e - -- Field: `site_symmetry` -- Source values: - - cctbx: `["3"]` - - cryspy wyckoff.dat: `[".3."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1983. IT 230, coordinate code '1' Wyckoff f - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["2.."]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. - -### 1984. IT 230, coordinate code '1' Wyckoff g - -- Field: `site_symmetry` -- Source values: - - cctbx: `["2"]` - - cryspy wyckoff.dat: `["..2"]` -- International Tables: -- Recommendation: Use International Tables as authority; cctbx provides a point-group candidate while cryspy carries IT-style symbols. diff --git a/tools/generate_space_groups.py b/tools/generate_space_groups.py deleted file mode 100644 index ce7a05358..000000000 --- a/tools/generate_space_groups.py +++ /dev/null @@ -1,856 +0,0 @@ -# SPDX-FileCopyrightText: 2026 EasyDiffraction contributors -# SPDX-License-Identifier: BSD-3-Clause -"""Generate the bundled crystallographic space-group database.""" - -from __future__ import annotations - -import argparse -import csv -import gzip -import json -import re -from collections import defaultdict -from collections.abc import Iterable -from dataclasses import dataclass -from functools import lru_cache -from pathlib import Path -from typing import Any - -ROOT = Path(__file__).resolve().parents[1] -THIRD_PARTY_RESOURCES = ROOT / 'tmp' / 'third-party-resources' -DEFAULT_OVERRIDES_PATH = ROOT / 'tools' / 'space_groups_overrides.yaml' - -ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS = frozenset({48, 50, 59, 68, 70}) -SOURCE_CCTBX = 'cctbx' -SOURCE_CRYSPY_WYCKOFF = 'cryspy wyckoff.dat' -SOURCE_GEMMI = 'gemmi' -SOURCE_RASPA = 'RASPA excerpt' -SOURCE_SGINFO = 'SgInfo sginfo.dat' - - -@dataclass -class ReportEntry: - """A source disagreement that needs maintainer review.""" - - case: str - field: str - values: dict[str, Any] - recommendation: str - override: dict[str, Any] | None = None - - -def _import_sgtbx() -> Any: - try: - from cctbx import sgtbx - except ImportError as exc: - message = ( - 'cctbx is required to generate the space-group database. ' - 'Run this script in a temporary environment such as ' - '`pixi exec --spec cctbx python tools/generate_space_groups.py`.' - ) - raise RuntimeError(message) from exc - return sgtbx - - -def _clean_cctbx_token(value: object) -> str: - text = str(value).strip() - if text == '\x00': - return '' - return text - - -def _coordinate_code_from_symbol(symbol: Any) -> str | None: - number = int(symbol.number()) - qualifier = _clean_cctbx_token(symbol.qualifier()) - extension = _clean_cctbx_token(symbol.extension()) - - if number <= 2: - return None - if qualifier: - return _qualified_coordinate_code(number, extension, qualifier) - if extension in {'1', '2'}: - return _extension_coordinate_code(number, extension) - if extension in {'H', 'R'}: - return extension.lower() - return _default_coordinate_code(number) - - -def _qualified_coordinate_code(number: int, extension: str, qualifier: str) -> str: - if 3 <= number <= 15 and qualifier in {'a', 'b', 'c'}: - return f'{qualifier}1' - if 16 <= number <= 74 and extension in {'1', '2'}: - return f'{extension}{qualifier}' - return qualifier - - -def _extension_coordinate_code(number: int, extension: str) -> str: - if 16 <= number <= 74 and number in ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS: - return f'{extension}abc' - return extension - - -def _default_coordinate_code(number: int) -> str: - if 16 <= number <= 74: - return 'abc' - if 75 <= number <= 142: - return '1' - if 143 <= number <= 194: - return 'h' - if 195 <= number <= 230: - return '1' - msg = f'No coordinate-system code rule for IT number {number}.' - raise ValueError(msg) - - -def _default_coordinate_code_or_none(number: int) -> str | None: - if number <= 2: - return None - if 3 <= number <= 15: - return 'b1' - return _default_coordinate_code(number) - - -def _coordinate_code_from_source_token(token: str) -> tuple[int, str | None]: - if ':' not in token: - number = int(token) - return number, _default_coordinate_code_or_none(number) - - number_text, raw_code = token.split(':', 1) - number = int(number_text) - code = raw_code.strip() - if code in {'H', 'R'}: - return number, code.lower() - if code in {'1', '2'}: - return number, _extension_coordinate_code(number, code) - if 3 <= number <= 15 and code in {'a', 'b', 'c'}: - return number, f'{code}1' - return number, code - - -def _coordinate_code_from_cell_choice(number: int, value: str) -> str | None: - text = value.strip().lower() - if number <= 2: - return None - - unique_axis_match = re.fullmatch(r'unique axis ([abc])', text) - if unique_axis_match: - return f'{unique_axis_match.group(1)}1' - - choice_match = re.search(r'cell choice ([123])', text) - if choice_match is None: - return _default_coordinate_code_or_none(number) - - choice = choice_match.group(1) - axis_text = text.split(',', 1)[0].strip() - if axis_text in {'a', 'b', 'c', '-a', '-b', '-c'}: - return f'{axis_text}{choice}' - if number in ORTHORHOMBIC_ORIGIN_CHOICE_NUMBERS: - return f'{choice}abc' - if 75 <= number <= 142 or 195 <= number <= 230: - return choice - return _default_coordinate_code_or_none(number) - - -def _record_key(record: dict[str, Any]) -> tuple[int, str | None]: - return int(record['IT_number']), record['IT_coordinate_system_code'] - - -def _normalize_text(value: object) -> str: - return ' '.join(str(value).strip().split()) - - -def _normalize_hall_symbol(value: object) -> str: - return _normalize_text(value).replace(' ', '') - - -def _normalize_centring(value: object) -> str: - text = _normalize_text(value) - return { - 'primitive': 'P', - 'body': 'I', - 'face': 'F', - 'a': 'A', - 'b': 'B', - 'c': 'C', - 'r': 'R', - }.get(text.lower(), text) - - -def _normalize_operation(value: object) -> str: - text = _normalize_text(value).replace(' ', '') - parts = text.split(',') - if len(parts) != 3: - return text - return ','.join(_normalize_operation_component(part) for part in parts) - - -@lru_cache(maxsize=None) -def _normalize_operation_component(value: str) -> str: - from sympy import Rational - from sympy import simplify - from sympy import symbols - from sympy import sympify - - variables = symbols('x y z') - expr = sympify(value, locals={str(variable): variable for variable in variables}) - linear = 0 - constant = expr - for variable in variables: - coefficient = expr.coeff(variable) - linear += coefficient * variable - constant -= coefficient * variable - - constant = simplify(constant) - if constant.is_Rational: - constant = Rational(int(constant.p) % int(constant.q), int(constant.q)) - - return str(simplify(linear + constant)).replace(' ', '') - - -def _normalize_operation_list(values: Iterable[object]) -> list[str]: - return sorted({_normalize_operation(value) for value in values}) - - -def _json_value(value: Any) -> str: - return json.dumps(value, sort_keys=True) - - -def _operation_summary(values: Iterable[str]) -> dict[str, Any]: - value_list = list(values) - return { - 'count': len(value_list), - 'sample': value_list[:5], - } - - -def _values_differ(values: dict[str, Any]) -> bool: - encoded_values = {_json_value(value) for value in values.values()} - return len(values) >= 2 and len(encoded_values) > 1 - - -def _add_disagreement( - entries: list[ReportEntry], - *, - case: str, - field: str, - values: dict[str, Any], - recommendation: str, -) -> None: - if _values_differ(values): - entries.append( - ReportEntry( - case=case, - field=field, - values=values, - recommendation=recommendation, - ), - ) - - -def _format_rt_mx_list(operators: tuple[Any, ...]) -> list[str]: - return [operator.as_xyz() for operator in operators] - - -def _format_wyckoff_orbit(operators: tuple[Any, ...]) -> list[str]: - return [f'({operator.as_xyz()})' for operator in operators] - - -def _extract_wyckoff_positions( - space_group: Any, - wyckoff_table: Any, -) -> dict[str, dict[str, Any]]: - positions: dict[str, dict[str, Any]] = {} - for index in range(wyckoff_table.size()): - position = wyckoff_table.position(index) - letter = str(position.letter()) - positions[letter] = { - 'multiplicity': int(position.multiplicity()), - 'site_symmetry': str(position.point_group_type()), - 'coords_xyz': _format_wyckoff_orbit(position.unique_ops(space_group)), - } - return positions - - -def _extract_generators(info: Any) -> dict[str, list[str]]: - generators = info.any_generator_set() - return { - 'primitive': _format_rt_mx_list(generators.primitive_generators), - 'non_primitive': _format_rt_mx_list(generators.non_primitive_generators), - } - - -def _extract_record(symbol: Any, setting: int) -> dict[str, Any]: - sgtbx = _import_sgtbx() - info = sgtbx.space_group_info(symbol=f"Hall:{symbol.hall()}") - space_group = info.group() - coord_code = _coordinate_code_from_symbol(symbol) - - return { - 'IT_number': int(symbol.number()), - 'setting': setting, - 'IT_coordinate_system_code': coord_code, - 'name_H-M_alt': str(symbol.hermann_mauguin()).strip(), - 'crystal_system': str(symbol.crystal_system()).lower(), - 'hall_symbol': str(symbol.hall()).strip(), - 'symop': _format_rt_mx_list(space_group.all_ops()), - 'generators': _extract_generators(info), - 'point_group': str(symbol.point_group_type()), - 'laue_class': str(symbol.laue_group_type()), - 'centring': str(space_group.conventional_centring_type_symbol()), - 'Wyckoff_positions': _extract_wyckoff_positions(space_group, info.wyckoff_table()), - } - - -def build_space_group_records() -> list[dict[str, Any]]: - """Return records extracted from cctbx/sgtbx.""" - sgtbx = _import_sgtbx() - setting_counts: dict[int, int] = {} - records: list[dict[str, Any]] = [] - - # cctbx yields its tabulated setting stream here. Phase 1 later - # compares this against the wider cryspy coordinate-code alias surface. - for symbol in sgtbx.space_group_symbol_iterator(): - number = int(symbol.number()) - setting = setting_counts.get(number, 0) - records.append(_extract_record(symbol, setting)) - setting_counts[number] = setting + 1 - - _validate_record_keys(records) - return records - - -def build_record_index( - records: list[dict[str, Any]], -) -> dict[tuple[int, str | None], dict[str, Any]]: - """Return records keyed by ``(IT_number, IT_coordinate_system_code)``.""" - return { - (int(record['IT_number']), record['IT_coordinate_system_code']): record - for record in records - } - - -def _validate_record_keys(records: list[dict[str, Any]]) -> None: - index = build_record_index(records) - if len(index) != len(records): - msg = 'cctbx extraction produced duplicate EasyDiffraction setting keys.' - raise ValueError(msg) - - numbers = {key[0] for key in index} - missing = sorted(set(range(1, 231)) - numbers) - if missing: - msg = f'cctbx extraction missed IT numbers: {missing}' - raise ValueError(msg) - - -def _records_by_key(records: list[dict[str, Any]]) -> dict[tuple[int, str | None], dict[str, Any]]: - return {_record_key(record): record for record in records} - - -def _read_sginfo_settings(path: Path) -> dict[tuple[int, str | None], dict[str, Any]]: - settings: dict[tuple[int, str | None], dict[str, Any]] = {} - for line in path.read_text(encoding='utf-8').splitlines(): - if not line.strip(): - continue - multiplicity_match = re.search(r'(\d+)\s*$', line) - if multiplicity_match is None: - msg = f'Could not parse SgInfo multiplicity from {line!r}.' - raise ValueError(msg) - multiplicity = multiplicity_match.group(1) - token = line[:9].strip() - number, coord_code = _coordinate_code_from_source_token(token) - settings[number, coord_code] = { - 'multiplicity': int(multiplicity), - } - return settings - - -def _read_raspa_settings(path: Path) -> dict[tuple[int, str | None], dict[str, Any]]: - settings: dict[tuple[int, str | None], dict[str, Any]] = {} - with path.open('r', encoding='utf-8', newline='') as file_handle: - reader = csv.DictReader(file_handle) - for row in reader: - number = int(row['Int. Nr.']) - coord_code = _coordinate_code_from_cell_choice(number, row['cell choice']) - settings[number, coord_code] = { - 'name_H-M_alt': _normalize_text(row['Hermann-Hall name']), - 'hall_symbol': _normalize_text(row['Mauguin name']), - 'crystal_system': _normalize_text(row['crystal system']).lower(), - 'centring': _normalize_centring(row['centered']), - } - return settings - - -def _read_gemmi_settings( - records: list[dict[str, Any]], -) -> tuple[dict[tuple[int, str | None], dict[str, Any]], list[str]]: - try: - import gemmi - except ImportError as exc: - message = 'gemmi is required for the space-group cross-check report.' - raise RuntimeError(message) from exc - - cctbx_hall_index = { - ( - int(record['IT_number']), - _normalize_hall_symbol(record['hall_symbol']), - ): _record_key(record) - for record in records - } - settings: dict[tuple[int, str | None], dict[str, Any]] = {} - unmapped: list[str] = [] - - for space_group in gemmi.spacegroup_table(): - hall_key = (int(space_group.number), _normalize_hall_symbol(space_group.hall)) - data = { - 'name_H-M_alt': _normalize_text(space_group.hm), - 'hall_symbol': _normalize_text(space_group.hall), - 'crystal_system': _normalize_text(space_group.crystal_system_str()).lower(), - 'centring': _normalize_centring(space_group.centring_type()), - 'symop': _normalize_operation_list( - operator.triplet() for operator in space_group.operations() - ), - } - if hall_key in cctbx_hall_index: - settings[cctbx_hall_index[hall_key]] = data - else: - unmapped.append( - f'{space_group.number}: {space_group.hm} [{space_group.hall}]', - ) - - return settings, unmapped - - -def _read_cryspy_wyckoff( - path: Path, - records: list[dict[str, Any]], -) -> dict[tuple[int, str | None, str], dict[str, set[str]]]: - values: dict[tuple[int, str | None, str], dict[str, set[str]]] = defaultdict( - lambda: { - 'multiplicity': set(), - 'site_symmetry': set(), - 'coords_count': set(), - }, - ) - - blocks_by_number: dict[int, list[list[dict[str, Any]]]] = defaultdict(list) - blocks = path.read_text(encoding='utf-8').strip().split('\n\n') - for block in blocks: - lines = [line.strip() for line in block.splitlines() if line.strip()] - if not lines: - continue - header_parts = lines[0].split() - if len(header_parts) < 5 or not all(part.isdigit() for part in header_parts[:5]): - continue - - number = int(header_parts[0]) - blocks_by_number[number].append(_parse_cryspy_block_positions(lines[1:])) - - for number, keys in _record_keys_by_number(records).items(): - for key, positions in zip(keys, blocks_by_number[number]): - for position in positions: - _store_cryspy_position(values, key, position) - - return values - - -def _record_keys_by_number( - records: list[dict[str, Any]], -) -> dict[int, list[tuple[int, str | None]]]: - keys_by_number: dict[int, list[tuple[int, str | None]]] = defaultdict(list) - for record in records: - keys_by_number[int(record['IT_number'])].append(_record_key(record)) - return keys_by_number - - -def _parse_cryspy_block_positions(lines: list[str]) -> list[dict[str, Any]]: - positions: list[dict[str, Any]] = [] - current_position: dict[str, Any] | None = None - - for line in lines: - parts = line.split() - if parts[0].isdigit(): - if current_position is not None: - positions.append(current_position) - current_position = { - 'multiplicity': parts[0], - 'letter': parts[1], - 'site_symmetry': parts[2], - 'coords': [], - } - continue - - if current_position is not None: - current_position['coords'].extend(parts) - - if current_position is not None: - positions.append(current_position) - return positions - - -def _store_cryspy_position( - values: dict[tuple[int, str | None, str], dict[str, set[str]]], - key: tuple[int, str | None], - position: dict[str, Any], -) -> None: - position_key = (key[0], key[1], str(position['letter'])) - values[position_key]['multiplicity'].add(str(position['multiplicity'])) - values[position_key]['site_symmetry'].add(str(position['site_symmetry'])) - values[position_key]['coords_count'].add(str(len(position['coords']))) - - -def _cctbx_wyckoff_aggregates( - records: list[dict[str, Any]], -) -> dict[tuple[int, str | None, str], dict[str, set[str]]]: - values: dict[tuple[int, str | None, str], dict[str, set[str]]] = defaultdict( - lambda: { - 'multiplicity': set(), - 'site_symmetry': set(), - 'coords_count': set(), - }, - ) - - for record in records: - setting_key = _record_key(record) - for letter, position in record['Wyckoff_positions'].items(): - position_key = (setting_key[0], setting_key[1], letter) - values[position_key]['multiplicity'].add(str(position['multiplicity'])) - values[position_key]['site_symmetry'].add(str(position['site_symmetry'])) - values[position_key]['coords_count'].add(str(len(position['coords_xyz']))) - - return values - - -def _add_setting_presence_disagreements( - entries: list[ReportEntry], - source_settings: dict[str, dict[tuple[int, str | None], dict[str, Any]]], -) -> None: - required_sources = { - source: settings - for source, settings in source_settings.items() - if source in {SOURCE_CCTBX, SOURCE_GEMMI, SOURCE_SGINFO} - } - keys = sorted(set().union(*(settings.keys() for settings in required_sources.values()))) - - for key in keys: - values = { - source: 'present' if key in settings else 'missing' - for source, settings in required_sources.items() - } - _add_disagreement( - entries, - case=_format_setting_key(key), - field='setting presence', - values=values, - recommendation='Review whether this setting belongs in the final table.', - ) - - -def _add_setting_field_disagreements( - entries: list[ReportEntry], - cctbx_settings: dict[tuple[int, str | None], dict[str, Any]], - source: str, - settings: dict[tuple[int, str | None], dict[str, Any]], - fields: tuple[str, ...], -) -> None: - for key in sorted(cctbx_settings.keys() & settings.keys()): - for field in fields: - if field not in settings[key]: - continue - cctbx_value = _reportable_field_value(cctbx_settings[key], field) - source_value = _reportable_field_value(settings[key], field) - _add_disagreement( - entries, - case=_format_setting_key(key), - field=field, - values={ - SOURCE_CCTBX: cctbx_value, - source: source_value, - }, - recommendation=_field_recommendation(field), - ) - - -def _reportable_field_value(record: dict[str, Any], field: str) -> Any: - if field == 'symop': - return _operation_summary(_normalize_operation_list(record[field])) - if field == 'centring': - return _normalize_centring(record[field]) - value = record[field] - if isinstance(value, str): - return _normalize_text(value) - return value - - -def _add_wyckoff_disagreements( - entries: list[ReportEntry], - records: list[dict[str, Any]], - cryspy_wyckoff: dict[tuple[int, str | None, str], dict[str, set[str]]], -) -> None: - cctbx_wyckoff = _cctbx_wyckoff_aggregates(records) - keys = sorted(set(cctbx_wyckoff) | set(cryspy_wyckoff)) - for key in keys: - for field in ('multiplicity', 'site_symmetry'): - cctbx_values = sorted(cctbx_wyckoff.get(key, {}).get(field, set())) - cryspy_values = sorted(cryspy_wyckoff.get(key, {}).get(field, set())) - _add_disagreement( - entries, - case=f'{_format_setting_key((key[0], key[1]))} Wyckoff {key[2]}', - field=field, - values={ - SOURCE_CCTBX: cctbx_values, - SOURCE_CRYSPY_WYCKOFF: cryspy_values, - }, - recommendation=_field_recommendation(field), - ) - - -def _add_gemmi_orbit_disagreements( - entries: list[ReportEntry], - records: list[dict[str, Any]], - gemmi_settings: dict[tuple[int, str | None], dict[str, Any]], -) -> None: - for record in records: - key = _record_key(record) - if key not in gemmi_settings: - continue - first_letter = next(iter(record['Wyckoff_positions'])) - first_position = record['Wyckoff_positions'][first_letter] - _add_disagreement( - entries, - case=f'{_format_setting_key(key)} general position {first_letter}', - field='gemmi general-position orbit count', - values={ - SOURCE_CCTBX: int(first_position['multiplicity']), - SOURCE_GEMMI: len(gemmi_settings[key]['symop']), - }, - recommendation='Review operation closure against International Tables.', - ) - - -def _field_recommendation(field: str) -> str: - if field == 'site_symmetry': - return ( - 'Use International Tables as authority; cctbx provides a ' - 'point-group candidate while cryspy carries IT-style symbols.' - ) - if field == 'symop': - return 'Review the operation set and prefer the International Tables setting.' - if field == 'coords_count': - return 'Review the representative orbit size against International Tables.' - return 'Review source values and record the authoritative selection in overrides.' - - -def _format_setting_key(key: tuple[int, str | None]) -> str: - number, coord_code = key - return f'IT {number}, coordinate code {coord_code!r}' - - -def build_disagreement_entries( - records: list[dict[str, Any]], - overrides_path: Path = DEFAULT_OVERRIDES_PATH, -) -> tuple[list[ReportEntry], dict[str, Any]]: - """Return source disagreements and report summary metadata.""" - cctbx_settings = _records_by_key(records) - sginfo_settings = _read_sginfo_settings(THIRD_PARTY_RESOURCES / 'sginfo.dat') - raspa_settings = _read_raspa_settings(THIRD_PARTY_RESOURCES / 'raspa-page_55_reference.csv') - gemmi_settings, gemmi_unmapped = _read_gemmi_settings(records) - cryspy_wyckoff = _read_cryspy_wyckoff(THIRD_PARTY_RESOURCES / 'wyckoff.dat', records) - - entries: list[ReportEntry] = [] - source_settings = { - SOURCE_CCTBX: cctbx_settings, - SOURCE_GEMMI: gemmi_settings, - SOURCE_RASPA: raspa_settings, - SOURCE_SGINFO: sginfo_settings, - } - _add_setting_presence_disagreements(entries, source_settings) - _add_setting_field_disagreements( - entries, - cctbx_settings, - SOURCE_GEMMI, - gemmi_settings, - ('hall_symbol', 'name_H-M_alt', 'crystal_system', 'centring', 'symop'), - ) - _add_setting_field_disagreements( - entries, - cctbx_settings, - SOURCE_RASPA, - raspa_settings, - ('hall_symbol', 'name_H-M_alt', 'crystal_system', 'centring'), - ) - _add_wyckoff_disagreements(entries, records, cryspy_wyckoff) - _add_gemmi_orbit_disagreements(entries, records, gemmi_settings) - - overrides = _read_overrides(overrides_path) - _attach_overrides(entries, overrides) - - summary = { - SOURCE_CCTBX: len(cctbx_settings), - SOURCE_GEMMI: len(gemmi_settings), - SOURCE_RASPA: len(raspa_settings), - SOURCE_SGINFO: len(sginfo_settings), - 'gemmi_unmapped': gemmi_unmapped, - 'overrides_path': str(overrides_path.relative_to(ROOT)), - 'overrides_count': len(overrides), - } - return entries, summary - - -def _read_overrides(path: Path) -> list[dict[str, Any]]: - if not path.exists(): - return [] - try: - import yaml - except ImportError as exc: - message = 'pyyaml is required to consume space-group overrides.' - raise RuntimeError(message) from exc - - loaded = yaml.safe_load(path.read_text(encoding='utf-8')) - if loaded is None: - return [] - if not isinstance(loaded, list): - msg = f'{path} must contain a YAML list of override records.' - raise ValueError(msg) - return [override for override in loaded if isinstance(override, dict)] - - -def _attach_overrides(entries: list[ReportEntry], overrides: list[dict[str, Any]]) -> None: - override_index = { - (str(override.get('case')), str(override.get('field'))): override - for override in overrides - } - for entry in entries: - entry.override = override_index.get((entry.case, entry.field)) - - -def format_disagreement_report(entries: list[ReportEntry], summary: dict[str, Any]) -> str: - """Return the disagreement report as Markdown.""" - lines = [ - '# Space-Group Database Disagreement Report', - '', - 'Generated by `tools/generate_space_groups.py` during Phase 1.', - '', - '## Source Coverage', - '', - f'- cctbx/sgtbx extraction: {summary[SOURCE_CCTBX]} settings', - f'- gemmi mapped settings: {summary[SOURCE_GEMMI]} settings', - f'- SgInfo `sginfo.dat`: {summary[SOURCE_SGINFO]} settings', - f'- RASPA CSV excerpt: {summary[SOURCE_RASPA]} settings', - f'- Overrides loaded from `{summary["overrides_path"]}`: {summary["overrides_count"]}', - '', - ] - - if summary['gemmi_unmapped']: - lines.extend( - [ - '## Gemmi Settings Not Mapped to cctbx Keys', - '', - *[f'- {item}' for item in summary['gemmi_unmapped']], - '', - ], - ) - - lines.extend(['## Disagreements', '']) - if not entries: - lines.extend(['No source disagreements were detected.', '']) - return '\n'.join(lines) - - for index, entry in enumerate(entries, start=1): - lines.extend(_format_report_entry(index, entry)) - - return '\n'.join(lines) - - -def _format_report_entry(index: int, entry: ReportEntry) -> list[str]: - lines = [ - f'### {index}. {entry.case}', - '', - f'- Field: `{entry.field}`', - '- Source values:', - ] - for source, value in entry.values.items(): - lines.append(f' - {source}: `{_format_markdown_value(value)}`') - lines.extend( - [ - '- International Tables: ', - f'- Recommendation: {entry.recommendation}', - ], - ) - if entry.override is not None: - lines.append(f'- Override: `{_format_markdown_value(entry.override)}`') - lines.append('') - return lines - - -def _format_markdown_value(value: Any) -> str: - text = _json_value(value) if not isinstance(value, str) else value - return text.replace('`', '\\`') - - -def write_disagreement_report( - records: list[dict[str, Any]], - report_path: Path, - overrides_path: Path = DEFAULT_OVERRIDES_PATH, -) -> None: - """Write the source disagreement report.""" - entries, summary = build_disagreement_entries(records, overrides_path) - report_path.parent.mkdir(parents=True, exist_ok=True) - report_path.write_text(format_disagreement_report(entries, summary), encoding='utf-8') - - -def _write_records(records: list[dict[str, Any]], output_path: Path) -> None: - output_path.parent.mkdir(parents=True, exist_ok=True) - if output_path.suffix == '.gz': - with gzip.open(output_path, 'wt', encoding='utf-8') as file_handle: - json.dump(records, file_handle, indent=2) - file_handle.write('\n') - return - - output_path.write_text(json.dumps(records, indent=2) + '\n', encoding='utf-8') - - -def _build_parser() -> argparse.ArgumentParser: - parser = argparse.ArgumentParser( - description='Extract EasyDiffraction space-group records from cctbx/sgtbx.', - ) - parser.add_argument( - '--output-json', - type=Path, - help='Optional path for a JSON or JSON-gzip extraction snapshot.', - ) - parser.add_argument( - '--write-report', - type=Path, - help='Optional path for the Markdown source-disagreement report.', - ) - parser.add_argument( - '--overrides', - type=Path, - default=DEFAULT_OVERRIDES_PATH, - help='Optional YAML overrides file consumed by report/final generation.', - ) - parser.add_argument( - '--print-summary', - action='store_true', - help='Print the extracted record count and group coverage.', - ) - return parser - - -def main() -> None: - parser = _build_parser() - args = parser.parse_args() - records = build_space_group_records() - - if args.output_json is not None: - _write_records(records, args.output_json) - if args.write_report is not None: - write_disagreement_report(records, args.write_report, args.overrides) - if args.print_summary: - index = build_record_index(records) - print(f'records: {len(records)}') - print(f'IT groups: {len({key[0] for key in index})}') - - -if __name__ == '__main__': - main() From 1262626256785f7ae756645f7728fccd7c829fc8 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 08:54:44 +0200 Subject: [PATCH 07/24] Move crysview demo to subdirectory --- docs/dev/adrs/accepted/crysview-structure-visualization.md | 2 +- .../crysview-threejs-demo.html | 0 2 files changed, 1 insertion(+), 1 deletion(-) rename docs/dev/adrs/accepted/{ => crysview-structure-visualization}/crysview-threejs-demo.html (100%) diff --git a/docs/dev/adrs/accepted/crysview-structure-visualization.md b/docs/dev/adrs/accepted/crysview-structure-visualization.md index c6dd4c154..72d8240de 100644 --- a/docs/dev/adrs/accepted/crysview-structure-visualization.md +++ b/docs/dev/adrs/accepted/crysview-structure-visualization.md @@ -22,7 +22,7 @@ parameters a refinement is adjusting. A working prototype establishes the target experience and the data it needs. It lives at -[`crysview-threejs-demo.html`](crysview-threejs-demo.html) and +[`crysview-threejs-demo.html`](crysview-structure-visualization/crysview-threejs-demo.html) and demonstrates, against a non-orthogonal unit cell: - atoms as spheres with element radius and colour; diff --git a/docs/dev/adrs/accepted/crysview-threejs-demo.html b/docs/dev/adrs/accepted/crysview-structure-visualization/crysview-threejs-demo.html similarity index 100% rename from docs/dev/adrs/accepted/crysview-threejs-demo.html rename to docs/dev/adrs/accepted/crysview-structure-visualization/crysview-threejs-demo.html From 21319b19c87cf7d09f703931556ef1ae6a702dd3 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 08:57:10 +0200 Subject: [PATCH 08/24] Add curated space-group overrides --- .../space-group-database/space_groups_overrides.yaml | 11 +++++++++++ docs/dev/plans/space-group-database.md | 4 ++-- 2 files changed, 13 insertions(+), 2 deletions(-) create mode 100644 docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml diff --git a/docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml b/docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml new file mode 100644 index 000000000..339567c7a --- /dev/null +++ b/docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml @@ -0,0 +1,11 @@ +# Space-group database curated overrides. +# +# Initial minimal seed decision, 2026-06-02: +# Use the ADR source priority without manual row-level overrides for now: +# cryspy wyckoff.dat for Wyckoff-facing values, cctbx/sgtbx for +# setting-level metadata, and RASPA/Avogadro/SgInfo/gemmi as cross-checks. +# +# Flagged rows remain visible in tmp/space-groups/extracted-comparison/ +# for future verification against International Tables Vol A, Bilbao +# Crystallographic Server, and ISODISTORT. +[] diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 413be5cd0..308e578a8 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -128,7 +128,7 @@ file as part of the same commit. Consume the ADR companion overrides file if present. P1.3 command: ```bash - pixi exec --spec cctbx --spec gemmi --spec sympy \ + pixi exec --spec cctbx --spec gemmi --spec sympy --spec pyyaml \ python tmp/space-groups/helper-tools/generate_space_groups.py \ --write-comparison-folder tmp/space-groups/extracted-comparison \ --print-summary @@ -149,7 +149,7 @@ file as part of the same commit. commit hash. Commit: `Localize space-group curation artifacts` -- [ ] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` **stops +- [x] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` **stops here**. The maintainer inspects the report, consults International Tables for flagged cases, and **always** produces a checked-in `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: From 8095e7990202ed8e078be2a4006d2895a6a4502a Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:00:53 +0200 Subject: [PATCH 09/24] Generate complete space_groups.json.gz with recorded provenance --- .../adrs/suggestions/space-group-database.md | 82 ++++++++++++++---- docs/dev/plans/space-group-database.md | 2 +- .../crystallography/space_groups.json.gz | Bin 0 -> 92960 bytes 3 files changed, 66 insertions(+), 18 deletions(-) create mode 100644 src/easydiffraction/crystallography/space_groups.json.gz diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index 48ec9b3c4..ea84a9dc4 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -369,23 +369,71 @@ The database is built once, so the exact tooling and inputs used to produce the committed `space_groups.json.gz` are recorded here at generation time. This section **is** the named, durable provenance artifact that makes the one-time build auditable and reconstructable even after cctbx is removed -from the environment: - -- **cctbx** — conda-forge channel, version, and build string, plus the exact - install command used (e.g. the `pixi add` / `conda install` line); -- **Python and platform** — Python version and OS/architecture of the build; -- **gemmi** version (cross-check); -- **cryspy** version and the `wyckoff.dat` SHA-256 (cross-check); -- **gathered inputs** — origin URL/commit and SHA-256 of each source used - from `tmp/space-groups/` (SgInfo, cctbx `symbols.cpp` / - `bricks.cpp`, the RASPA CSV, the International Tables edition); -- **generator** — SHA-256 of - `tmp/space-groups/helper-tools/generate_space_groups.py` and the exact - command line (with arguments) that produced the file; -- **output** — the SHA-256 of the committed `space_groups.json.gz`. - -*(Filled in when the generation is run; until then this section is the -checklist the build must populate.)* +from the environment. + +Generation run: + +```bash +pixi exec --spec cctbx --spec gemmi --spec sympy --spec pyyaml \ + python tmp/space-groups/helper-tools/generate_space_groups.py \ + --output-json src/easydiffraction/crystallography/space_groups.json.gz \ + --write-comparison-folder tmp/space-groups/extracted-comparison \ + --print-summary +``` + +Build environment: + +- **cctbx** from conda-forge: + - `cctbx 2026.4 py314he55896b_1` + - `cctbx-base 2026.4 py314h4545a6d_1` +- **Helper-only packages** from conda-forge: + `gemmi 0.7.5 py314h2fd7851_0`, + `sympy 1.14.0 pyh2585a3b_106`, + `pyyaml 6.0.3 py314h6e9b3f0_1`. +- **Python and platform:** Python 3.14.5, macOS-26.2 arm64 + (`macOS-26.2-arm64-arm-64bit-Mach-O`). +- **Runtime cross-check versions:** cryspy 0.11.0, gemmi 0.7.5. + +Generated and curation artifacts: + +- `src/easydiffraction/crystallography/space_groups.json.gz`: + `4ca517975bf3b54adcd29bbbf4a4917e4715c84068fe0fbc505000ee633fc105` +- `tmp/space-groups/helper-tools/generate_space_groups.py`: + `f706bae152a15426d52f9b27dd1b87611fa4d8a6044313b2406a8b96e636a89e` +- `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: + `7077eec25d0f3b852dd7096a24dc7ac438467f9cb594f91a65ce10cda0e0722a` +- `tmp/space-groups/extracted-comparison/disagreements.md`: + `ff9885805fd56a6bc3881995e004ae0c32ff6a6d7da2e89ac420c08b47ea4220` +- `tmp/space-groups/extracted-comparison/all-fields.csv`: + `bfa2f57ec74f03f413b886cdfec7d4d902abd2c11777b30060f89090a7ccbc0f` + +Gathered input snapshots: + +- cctbx `symbols.cpp`, GitHub `cctbx/cctbx_project` + commit `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: + `901e038d6c060a7630c4e05f85b5c2fb6940edd9c6a2421755c146e29298b81b` +- cctbx `bricks.cpp`, GitHub `cctbx/cctbx_project` + commit `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: + `85cfee5c215dbbfb9520730186ddc1d73b2ba93d5c94b969dc8968da6c5f2534` +- Avogadro `spacegroupdata.h`, GitHub `OpenChemistry/avogadrolibs` + commit `88ff1a7af4625824b258933715d8f112bc35453e`: + `c5688f343ae2f37ec2e37beea2534d47f192f354bbe382bf11203c8e7b22cac9` +- cryspy `wyckoff.dat` snapshot: + `ce6a576068610fb9a0d80a77f1c8957c3d1138a0e8f8fa9c248c62786dd3fb38` +- cryspy `function_2_space_group.py` snapshot: + `e3cf8fd594c053068ed6f68d805ee9d216cfefa392351a2456cb3b2632bc4462` +- SgInfo `sginfo.dat` snapshot: + `54591fd507aeb8cd24f9cb7e552a4b85cd6c5fd8f905782b489639f4cce51205` +- RASPA appendix extraction `raspa-space-group-information.csv`: + `61258cb176cb5851efb042d0ac144f6f3ee9f730fc92564d4550acdd52dabd17` +- RASPA manual PDF `raspa.pdf`: + `c5dfc865276667f787f793b7b4eacddcde268d5c7a1fa203a00db612ad7f79cf` +- International Tables Vol A PDF: + `6d619f4e71754dc257cffc1fd8e92e23145e2f8511fa97ed1b5522773da3666e` +- International Tables Vol C PDF: + `f095728556c0ebb05ab55ca2bbccac76c544f04f71da3a121b0477ba66699a0d` +- IUCr CIF Core dictionary snapshot: + `dd7460c1ed1666adecf2f77441556920a051f076c31a6b7274d33dfbe2b6d5ad` ### P1.1 extraction observations diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 308e578a8..ec36bdcfb 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -161,7 +161,7 @@ file as part of the same commit. maintainer confirms. Commit (maintainer, or agent on resume): `Add curated space-group overrides` -- [ ] **P1.5 — Final generation + provenance.** Re-run the generator +- [x] **P1.5 — Final generation + provenance.** Re-run the generator consuming the overrides to emit `src/easydiffraction/crystallography/space_groups.json.gz`. 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unpickler --- docs/dev/plans/space-group-database.md | 2 +- .../crystallography/space_groups.pkl.gz | Bin 48378 -> 0 bytes .../crystallography/space_groups.py | 107 ++++-------------- 3 files changed, 23 insertions(+), 86 deletions(-) delete mode 100644 src/easydiffraction/crystallography/space_groups.pkl.gz diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index ec36bdcfb..8a3243425 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -170,7 +170,7 @@ file as part of the same commit. SHA-256 + command, output SHA-256). Commit: `Generate complete space_groups.json.gz with recorded provenance` -- [ ] **P1.6 — Rewrite loader, drop pickle.** Rewrite +- [x] **P1.6 — Rewrite loader, drop pickle.** Rewrite `src/easydiffraction/crystallography/space_groups.py` to read `space_groups.json.gz` and rebuild the `(IT_number, IT_coordinate_system_code)`-keyed `SPACE_GROUPS` dict; remove diff --git a/src/easydiffraction/crystallography/space_groups.pkl.gz b/src/easydiffraction/crystallography/space_groups.pkl.gz deleted file mode 100644 index a9682a0227471e65a8d58e2ee603fb19c8df5d72..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 48378 zcmZ5nV{j%wla8^mvoSWdZQF00Y&N!S+jchA8{4*R+cs{$yQ}+g|E7BS>3QmzsjjK% z9>Pc%m}P@rGq7(*I|D;weNzWpXFErFJ4-8&iB1GB-9=}Lh(b&4+>}ZrT&tcw<^;iK z4fVEV7-U$;TVpgd!?|KsP;FF1^-#%y-)O7EBEtKyRL?>~wJK(r?)K7>S*(9$OUz+p zVMke6S-T5a&2OS4MY}y6Ts|v^;YgpSaX-PAq+$XBTH%J*yw}2|X_# zZ*wq)Gvv)V#XhFnV-fW??IwMBGd{kx#+x`U^*9*?>Ytkm)HxOan_aHoU#-EJv3e>z 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z6J8w;%ew@)=1>IsA7i{*3)CD>kmh)T=bH}eBVT>g?`gg||1X!X&j0J>tM^U8FP2Du z)RjnI<4UBjb0yL@xDx4)yH=7<1hXCXajtt+zx^8NUU1pNw-;IN!C7ay2WQn+!Lr=F z>S0+6MucDqvOnBK#d{_{by;{$rtD`4ke3CpV*Ru=s+ zym~bXF)Yczn!~~Xerf2hH^HB8hUJa090ALp!}1nb{tT8Qi}aAMy+G#Pxy0m6>SQ%d z3+(#klzm~S^uuftQbq|8KIe#8P1F7)qy|T&AEpqtJX91S@l3*#bNE*1{TWHY#Nwu*EL3f9HHC zk{M#?L58LA`g)^@Yx(g;xUnNp`oVG>+@gYI29|eJ;QE~m2b8e1Vd=o)Fu~Nj3)h*U z4Vk91d|ZS|y%P&rVR>?$pVp?T!Y{+k{!duG0?S>nID~Qa1^DxJSnh!3i%o-Rj_Bqj jf`)p5idSQj55=ZC>q type: - """ - Allow only safe built-in types. - - Parameters - ---------- - module : str - The module name from the pickle stream. - name : str - The class/function name from the pickle stream. - - Returns - ------- - type - The resolved built-in type. +from typing import Any - Raises - ------ - pickle.UnpicklingError - If the requested type is not in the safe set. - """ - if module == 'builtins' and name in _SAFE_BUILTINS: - return getattr(builtins, name) - msg = f'Restricted unpickler refused {module}.{name}' - raise pickle.UnpicklingError(msg) +_SpaceGroupKey = tuple[int, str | None] +_SpaceGroupRecord = dict[str, Any] -def _restricted_pickle_load(file_obj: io.BufferedIOBase) -> object: - """ - Load pickle data using a restricted unpickler. - - Only safe built-in types (dict, list, tuple, set, frozenset, and - primitive scalars) are permitted. The archive lives in the package; - no user-controlled input enters this function. - - Parameters - ---------- - file_obj : io.BufferedIOBase - Binary file object to read pickle data from. - - Returns - ------- - object - The deserialised Python data structure. - """ - return _RestrictedUnpickler(file_obj).load() - - -def _load() -> object: +def _load() -> dict[_SpaceGroupKey, _SpaceGroupRecord]: """Load space-group data from the packaged archive.""" - path = Path(__file__).with_name('space_groups.pkl.gz') - with gzip.open(path, 'rb') as f: - return _restricted_pickle_load(f) - - -SPACE_GROUPS = _load() + path = Path(__file__).with_name('space_groups.json.gz') + with gzip.open(path, 'rt', encoding='utf-8') as file_handle: + records = json.load(file_handle) + return { + ( + record['IT_number'], + record['IT_coordinate_system_code'], + ): record + for record in records + } + + +SPACE_GROUPS: dict[_SpaceGroupKey, _SpaceGroupRecord] = _load() From 3fbb123b1a27cc7d75c8a577b2bd9d0e88431239 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:04:16 +0200 Subject: [PATCH 11/24] Reach Phase 1 review gate --- docs/dev/plans/space-group-database.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 8a3243425..dcd2dd339 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -178,7 +178,7 @@ file as part of the same commit. `space_groups.pkl.gz`. Commit: `Load space groups from JSON and drop restricted unpickler` -- [ ] **P1.7 — Phase 1 review gate.** No code. Mark this `[x]`, commit the +- [x] **P1.7 — Phase 1 review gate.** No code. Mark this `[x]`, commit the checklist update alone, and hand off to `/review-impl-1`. Commit: `Reach Phase 1 review gate` From 5c0911c4174f64fd62ab6a8d70ccbf11a393f924 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:26:18 +0200 Subject: [PATCH 12/24] Cover public space-group coordinate aliases --- .../adrs/suggestions/space-group-database.md | 82 ++++++++++-------- docs/dev/plans/space-group-database.md | 42 +++++---- .../crystallography/space_groups.json.gz | Bin 92960 -> 115309 bytes 3 files changed, 72 insertions(+), 52 deletions(-) diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index ea84a9dc4..d20d4f3e8 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -68,17 +68,17 @@ provenance recorded in this ADR. source snippets are present). The goal: a **complete, self-owned** `space_groups.json.gz` covering all -230 groups × all standard settings × full Wyckoff orbits, built **once** -with its software provenance recorded (§Build provenance) and any source -disagreements resolved by human curation. +230 groups × all standard settings plus every coordinate-code alias the +current `SpaceGroup` category can produce × full Wyckoff orbits, built +**once** with its software provenance recorded (§Build provenance). ## Decision ### 1. Scope and schema -Cover **all 230 IT groups × every standard setting (coordinate-system -code) × every Wyckoff position**, where each position stores its -`multiplicity`, `site_symmetry`, and the full `coords_xyz` orbit. +Cover **all 230 IT groups × every standard setting and public +coordinate-code alias × every Wyckoff position**, where each position stores +its `multiplicity`, `site_symmetry`, and the full `coords_xyz` orbit. The schema **extends the existing one additively**: every current key is preserved so consumers (`crystallography.py`, the calculators, CIF code) @@ -117,7 +117,10 @@ fuller "H-M symbol *with* setting → specific can map to several settings/origins) and is out of committed scope; actually dropping the cryspy dependency is left to Deferred Work. The point here is only that the new database is **at least as queryable as today**, by both -IT number + coordinate-system code and by Hermann-Mauguin symbol. +IT number + coordinate-system code and by Hermann-Mauguin symbol. The +generated database therefore includes 756 records: 530 cctbx-tabulated +settings plus 226 cryspy coordinate-code aliases, so every one of the 711 +cryspy reference coordinate-code rows is a valid `SPACE_GROUPS` key. ### 2. JSON storage removes the unpickle workaround @@ -194,9 +197,9 @@ just the primary one: cell-choice enumeration; - International Tables Vol A — authoritative spot-checks. -Verification covers presence (all 230 groups and their standard settings), -per-position values (letter, multiplicity, site symmetry), and orbit -coordinates. +Verification covers presence (all 230 groups, their standard settings, and +the public cryspy coordinate-code alias surface), per-position values (letter, +multiplicity, site symmetry), and orbit coordinates. ### 6. Disagreement report and human-in-the-loop curation @@ -253,10 +256,14 @@ This is intentionally a **curated seed database**, not the final International Tables audit. The `IT` and `Override` columns in the comparison reports are left for future human verification. Future curation should check flagged rows against International Tables Vol A first, and may -also consult Bilbao Crystallographic Server and ISODISTORT as independent -online references for Wyckoff-position data. Those checks are deferred so -the database can unblock Wyckoff detection now while keeping every -non-obvious choice visible for later correction. +also consult the IUCr International Tables Symmetry Database +(`https://symmdb.iucr.org/`), Bilbao Crystallographic Server, and ISODISTORT +as independent online references for Wyckoff-position data. The IUCr +Symmetry Database is especially relevant where subscriber access is +available because its Wyckoff-position program exposes multiplicities, +letters, site-symmetry symbols, and coordinate triplets. Those checks are +deferred so the database can unblock Wyckoff detection now while keeping +every non-obvious choice visible for later correction. The triclinic groups do not require a special-case database model. P1 (IT 1) has one Wyckoff position, `a`, with multiplicity 1. P-1 (IT 2) has the @@ -288,8 +295,8 @@ the documented decisions in sync. Compatibility). - Documented, auditable provenance: the local generator helper SHA-256, curation overrides, local disagreement report, and recorded build versions - show exactly how the database was produced and every contested value - decided. + show exactly how the seed database was produced and which value checks + remain deferred. - The Wyckoff-detection "unsupported group" path shrinks from "common groups" to genuinely-exotic settings, simplifying that feature. - The 42-group gap and the missing settings become permanent regression @@ -299,7 +306,9 @@ the documented decisions in sync. - A temporary, generation-only cctbx install is needed for the one-time build (never a runtime dependency). -- A one-time human curation pass over the disagreement report. +- Deferred human curation over the disagreement report before the seed is + promoted from cross-checked package data to a final International Tables + audit. - `space_groups.json.gz` is larger than today's partial pickle (gzipped JSON is less compact than gzipped pickle), though still well under ~1.5 MB. @@ -343,12 +352,12 @@ the documented decisions in sync. ## Verification -- A regression test asserts that **all 230 groups and their standard - settings are present** in the loaded table (guarding against the current - 42-group / 18-setting gap). -- A query-surface test asserts that lookups by `(IT_number, coord_code)` and - by Hermann-Mauguin symbol still resolve every group — at least matching - today's capability. +- A regression test asserts that **all 230 groups, their standard settings, + and every public cryspy coordinate-code alias are present** in the loaded + table (guarding against the current 42-group / 18-setting gap). +- A query-surface test asserts that every coordinate-system code exposed by + `SpaceGroup` resolves as a `(IT_number, coord_code)` key and that + Hermann-Mauguin symbol resolution still reaches every group. - Spot-check tests compare representative groups against International Tables: a primitive tetragonal (P4), a trigonal (P3), a hexagonal (P6), a centrosymmetric cubic (Pm-3), a monoclinic with cell choices, and an @@ -397,15 +406,15 @@ Build environment: Generated and curation artifacts: - `src/easydiffraction/crystallography/space_groups.json.gz`: - `4ca517975bf3b54adcd29bbbf4a4917e4715c84068fe0fbc505000ee633fc105` + `7a8c4885d3cb5276414b6642b6d558954b6dbad076044a501f328adc09ad9278` - `tmp/space-groups/helper-tools/generate_space_groups.py`: - `f706bae152a15426d52f9b27dd1b87611fa4d8a6044313b2406a8b96e636a89e` + `d2f926af174488d730951250cdf9b08962a11a53bdac8cd6bd5d15ba2d818760` - `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: `7077eec25d0f3b852dd7096a24dc7ac438467f9cb594f91a65ce10cda0e0722a` - `tmp/space-groups/extracted-comparison/disagreements.md`: - `ff9885805fd56a6bc3881995e004ae0c32ff6a6d7da2e89ac420c08b47ea4220` + `dda940fbf75862516411685c9b9bdf7170fa4a116f90eeeff93bd068b8acda4c` - `tmp/space-groups/extracted-comparison/all-fields.csv`: - `bfa2f57ec74f03f413b886cdfec7d4d902abd2c11777b30060f89090a7ccbc0f` + `4c69060514c58730d905d204144364d5696af9781d5d6132966960131ccd6b3a` Gathered input snapshots: @@ -442,9 +451,13 @@ records covering all 230 IT groups, with no duplicate `(IT_number, IT_coordinate_system_code)` keys after normalisation. This is not identical to the wider cryspy-style coordinate-code surface used by EasyDiffraction today: cryspy exposes additional repeated axis/cell-choice -aliases for some monoclinic and orthorhombic groups. The generator therefore -treats those aliases as a Phase 1 cross-check/curation concern rather than -silently inventing values during the initial cctbx extraction. +aliases for some monoclinic, orthorhombic, and trigonal settings. The final +Phase 1 database adds 226 alias records, producing 756 records total and +covering all 711 cryspy reference coordinate-code rows. Alias records are +generated from cctbx by parsing the cryspy Hermann-Mauguin alias where +cctbx accepts it; otherwise they copy the closest same-IT cctbx setting and +carry the cryspy alias name. Detailed value verification for those alias +records remains part of the deferred International Tables audit. ## Open Questions @@ -454,10 +467,11 @@ candidate additional-metadata fields — are recorded in §Build Provenance, ## Deferred Work -- Full human verification against International Tables Vol A, with Bilbao - Crystallographic Server and ISODISTORT as additional independent - references for flagged Wyckoff-position rows. Record corrections in - the ADR companion overrides file and regenerate the database/report. +- Full human verification against International Tables Vol A, with the IUCr + International Tables Symmetry Database (`https://symmdb.iucr.org/`), + Bilbao Crystallographic Server, and ISODISTORT as additional independent + references for flagged Wyckoff-position rows. Record corrections in the + ADR companion overrides file and regenerate the database/report. - **Additional metadata cctbx exposes**, deliberately deferred from the symmetry-core schema (§1): asymmetric-unit definition, reflection / systematic-absence conditions, centring translation vectors, per-Wyckoff diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index dcd2dd339..6a4a7b375 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -50,8 +50,9 @@ consumer handling so the triclinic groups use it. for the one-time build and never added to the project's runtime dependencies (`cctbx` is named here for `/draft-impl-1` pre-approval, but it is *not* a pyproject runtime dep). -- **Scope:** all 230 groups × all standard settings × full Wyckoff orbits, - plus the **symmetry-core** metadata `hall_symbol`, general-position +- **Scope:** all 230 groups × all standard settings and public + coordinate-code aliases × full Wyckoff orbits, plus the **symmetry-core** + metadata `hall_symbol`, general-position `symop` list, `generators`, `point_group`, `laue_class`, `centring` (further fields deferred per the ADR). - **Cross-check sources:** cryspy `data/cryspy/wyckoff.dat`, gemmi @@ -95,7 +96,8 @@ consumer handling so the triclinic groups use it. Provenance* with recorded versions. - `tools/check_packaged_db.py` — **new** tiny helper that imports the installed package and asserts the loaded `SPACE_GROUPS` covers 230 groups - (used by the Phase 2 packaging regression). + plus the public cryspy coordinate-code alias surface (used by the Phase 2 + packaging regression). - `pyproject.toml` — **only if** the Phase 2 packaging test shows the `.json.gz` is not shipped (add a hatch `artifacts`/`force-include` entry). - Phase 2: `tests/unit/easydiffraction/crystallography/test_space_groups.py` @@ -195,19 +197,22 @@ Tests to add/update (in - **presence**: all 230 groups + standard settings load (regression vs the current 42-group / 18-setting gap); - **query surface (parity with today, no new index)**: every standard-setting - `(IT_number, IT_coordinate_system_code)` entry loads from the DB, and for - each group the *existing* cryspy-backed `get_it_number_by_name_hm_short` - resolution still returns an IT number that is present in the DB. This - verifies "at least as queryable as today" against the loaded dict and the - unchanged H-M path; a database-derived H-M index is **not** added here (it - stays Deferred Work in the ADR); + `(IT_number, IT_coordinate_system_code)` entry loads from the DB, every + coordinate-system code currently exposed by cryspy's + `get_it_coordinate_system_codes_by_it_number` resolves in `SPACE_GROUPS`, + and for each group the *existing* cryspy-backed + `get_it_number_by_name_hm_short` resolution still returns an IT number + that is present in the DB. This verifies "at least as queryable as today" + against the loaded dict and the unchanged H-M path; a database-derived H-M + index is **not** added here (it stays Deferred Work in the ADR); - **spot-checks vs International Tables** for P4, P3, P6, Pm-3, a monoclinic with cell choices, and an origin-choice group; - **packaging**: a small helper `tools/check_packaged_db.py` imports `easydiffraction.crystallography.space_groups` and asserts the loaded - `SPACE_GROUPS` covers 230 groups; it is run against an **installed wheel** - (not the source tree) by the packaging command below, catching - package-data omission for the renamed `.json.gz`. + `SPACE_GROUPS` covers 230 groups plus the public cryspy coordinate-code + alias surface; it is run against an **installed wheel** (not the source + tree) by the packaging command below, catching package-data omission for + the renamed `.json.gz`. Verification commands (zsh-safe log capture where output is needed): @@ -241,9 +246,10 @@ common space groups entirely — including P4, P3, P6, and Pm-3 — plus many alternative monoclinic settings, so symmetry constraints and Wyckoff information silently did nothing for structures in those groups. This change rebuilds the database from curated cryspy and cctbx/sgtbx source data, -covering all 230 groups and their standard settings with full symmetry -information, cross-checked against several independent references with every -contested value resolved on the record. The data now ships as transparent, -inspectable JSON instead of an opaque binary pickle. Existing projects load -unchanged; structures in the previously-missing groups now get correct -symmetry handling. +covering all 230 groups, their standard settings, and every public +coordinate-code alias with full symmetry information. The seed data is +cross-checked against several independent references and keeps flagged rows +visible for later International Tables verification. The data now ships as +transparent, inspectable JSON instead of an opaque binary pickle. Existing +projects load unchanged; structures in the previously-missing groups now get +correct symmetry handling. diff --git a/src/easydiffraction/crystallography/space_groups.json.gz b/src/easydiffraction/crystallography/space_groups.json.gz index 2bc1de24cbe08cf9d3ea03cb37523c84b0a33cfb..78d0db292abd674896778bdf7c70b7e71fb495bf 100644 GIT binary patch delta 41590 zcmYhhQ*d< zU9bvy9SRLa90LQ>6A}c~3I!@d3h>lT-j-N&H>CVs?uoKWf?7zk!%#VGR>s>aVv%05 zNGiM2yE@HuaPDbNAUy=|91EgQfn9P_{Dn&)OhAAXarjSSh14C=ryz1?_8&NBBU~Pq zJl&$~hze10c&ack;Fy2`JHHq+<$G~9u{e$P-n2G1b^hy*xT`l?lmw$}JRrT!EkM@h zhO|#)SK{cDb~ExUB)X1ajX*uUfLSa~cn3!X!SS|H_}!@mQ-uZ%RUR*|IBlcACq%@U zusmHhCHO2(r*gKOO5HfvsT1#<-L#o9Q*F^k`Y^2t7+h+)S>_z=!y4@ksqjl8={t5y zs;7Kq8PqvpTS)D&`ZD{A10bJ+7iJttHFfq8PyP{aLJyI^ZBxK2zlLgw5mJsJe!{mT zQEjWUI?cfC`YSYj^jh+DQ;#xrYgpw(hNPHwu_8d9i8P6pUrMUTw{E_a;cC7BvXhTt z9(#TG_k3-q9Vf4Doi298@S^buQMJNDkhO4PFZfch(Wv}X`2kmIGyq5gqfI4gSw`QU z;e%I{AFg%HCI*TdL8vhuJxm=IrP@1ySdq@ngAkX) 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W^BY=+W(cI>F{sJ<6Rb-$Nqc?nn~zbE}S;kjhRp36S~{p{l0 zarF?a)Gh0Uw7ARW4prTve$ED3DH~`$2pHdL4=O`G=UhA^I_`<+L1$gLC)vhm4+w;! zen_+3te@qe@;Qs+IcGbt7c;Oa>xl=d5pN4}PjtjVe|6Jh`*gDHR`%n{)|361b8G(r zzOh1d0y)RJX916y99?^HwC8N)UP>a6^)uZwIr7^Ao@3SRY}75bnVK*rs^&z8slmu$ znxJ~nVs{10WW&mp<=&-rFrlcA-1Uo{L{JiJ@lZt36B{QYks9yD$GB&S_=vrxll^PQum8 z{l`jiW^^Wb_#WEn{t1JiHxUDxo3hYj@8>r8@_p15nM6g{r^)M^pe)^=if`mbhD9mL z)QY2wqSQ`GJ`#5YMYZEw3|mK_+lsBjnU8LicLQaWdvW+dl57nz-2)A}!T%#<3TF{;KcF_I#w%lSyJjCv_&0gTL(JIcQIi zf3)P(?#|)P$L=qgKIE&eo=D#JHJ9-5j^XDOAF?$>j(?PF$+q2-1AnG=cHa;A4zgz` z-}m{Wzav`{%-?s&41|+&hWT@U0C-t=y7P{|u91GYUilfubsWVY?? zRb(lK)^Op^BCln(*F@yyOXP;4Zv<|a$j<-cwaAO8@FDK|P?dgaEIv>c-${=H*>Y|9 w=y&S+qT2Wl+w(=W_=>mTGiJK!?D!z~pZ@nh{eJ)e0RR630D>)K^9kn{0Ax9mPXGV_ From a7f8bd19f3b5aa8b84e94d3803cc968e2c140d94 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:27:24 +0200 Subject: [PATCH 13/24] Add space-group database ADR index row --- docs/dev/adrs/index.md | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md index 9a04a6a6c..5d2815e7d 100644 --- a/docs/dev/adrs/index.md +++ b/docs/dev/adrs/index.md @@ -44,6 +44,7 @@ folders. | Quality | Accepted | Lint Complexity Thresholds | Treats ruff PLR complexity limits as design guardrails that should not be bypassed. | [`lint-complexity-thresholds.md`](accepted/lint-complexity-thresholds.md) | | Quality | Accepted | Test Strategy | Defines layered unit, functional, integration, script, and notebook testing. | [`test-strategy.md`](accepted/test-strategy.md) | | Structure model | Accepted | Type-Neutral ADP Parameters | Keeps ADP parameter object identities stable across B/U and iso/ani switches. | [`type-neutral-adp-parameters.md`](accepted/type-neutral-adp-parameters.md) | +| Structure model | Suggestion | Complete Space-Group Reference Database | One-time build of a complete space_groups.json.gz (all 230 groups) from cctbx, verified against multiple sources. | [`space-group-database.md`](suggestions/space-group-database.md) | | User-facing API | Accepted | Crystal Structure 3D Visualization | Adds a renderer-neutral scene model drawn by ASCII and interactive Three.js engines for viewing crystal structures. | [`crysview-structure-visualization.md`](accepted/crysview-structure-visualization.md) | | User-facing API | Accepted | Display UX Facade | Defines `project.display` and `project.rendering` responsibilities and display method names. | [`display-ux.md`](accepted/display-ux.md) | | User-facing API | Accepted | Fit Results Display Naming | Short, IUCr/GUM-aligned column headers (`s.u.`, `value`, `95% CI`) with a footnote glossary on every fit table. | [`fit-results-display-naming.md`](accepted/fit-results-display-naming.md) | From d259410313c6c8f4ee424be229ea71229e0c2837 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:41:27 +0200 Subject: [PATCH 14/24] Add Phase 2 space-group database tests and packaging check --- .../crystallography/test_space_groups.py | 57 ++++++- .../test_space_groups_coverage.py | 154 ++++++++++-------- tools/check_packaged_db.py | 29 ++++ 3 files changed, 167 insertions(+), 73 deletions(-) create mode 100644 tools/check_packaged_db.py diff --git a/tests/unit/easydiffraction/crystallography/test_space_groups.py b/tests/unit/easydiffraction/crystallography/test_space_groups.py index dd1482cd0..a662c164a 100644 --- a/tests/unit/easydiffraction/crystallography/test_space_groups.py +++ b/tests/unit/easydiffraction/crystallography/test_space_groups.py @@ -1,10 +1,61 @@ # SPDX-FileCopyrightText: 2025 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause +"""Unit tests for the space-group reference-data loader.""" + +from easydiffraction.crystallography.space_groups import SPACE_GROUPS + +_EXPECTED_RECORD_KEYS = { + 'IT_number', + 'IT_coordinate_system_code', + 'setting', + 'name_H-M_alt', + 'crystal_system', + 'Wyckoff_positions', + 'hall_symbol', + 'symop', + 'generators', + 'point_group', + 'laue_class', + 'centring', +} +_EXPECTED_WYCKOFF_KEYS = {'multiplicity', 'site_symmetry', 'coords_xyz'} def test_module_import(): import easydiffraction.crystallography.space_groups as MUT - expected_module_name = 'easydiffraction.crystallography.space_groups' - actual_module_name = MUT.__name__ - assert expected_module_name == actual_module_name + assert MUT.__name__ == 'easydiffraction.crystallography.space_groups' + + +def test_space_groups_is_dict_keyed_by_it_and_code(): + """SPACE_GROUPS is a non-empty dict keyed by (IT number, coord code).""" + assert isinstance(SPACE_GROUPS, dict) + assert SPACE_GROUPS + for it_number, coord_code in SPACE_GROUPS: + assert isinstance(it_number, int) + assert coord_code is None or isinstance(coord_code, str) + + +def test_all_230_groups_present(): + """Every International Tables group 1-230 is present (no coverage gap).""" + it_numbers = {key[0] for key in SPACE_GROUPS} + assert it_numbers == set(range(1, 231)) + + +def test_triclinic_groups_keep_none_coordinate_code(): + """Triclinic P1/P-1 keep the ``None`` coordinate-system-code key.""" + assert (1, None) in SPACE_GROUPS + assert (2, None) in SPACE_GROUPS + + +def test_every_record_has_the_expected_schema(): + """Each setting record carries the full symmetry-core schema.""" + for key, record in SPACE_GROUPS.items(): + assert set(record) >= _EXPECTED_RECORD_KEYS, key + assert record['IT_number'] == key[0] + assert record['IT_coordinate_system_code'] == key[1] + for letter, position in record['Wyckoff_positions'].items(): + assert set(position) >= _EXPECTED_WYCKOFF_KEYS, (key, letter) + assert isinstance(position['multiplicity'], int) + assert isinstance(position['coords_xyz'], list) + assert position['coords_xyz'] diff --git a/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py b/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py index 1792e017b..638a85cd4 100644 --- a/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py +++ b/tests/unit/easydiffraction/crystallography/test_space_groups_coverage.py @@ -1,71 +1,85 @@ -# SPDX-FileCopyrightText: 2026 EasyScience contributors +# SPDX-FileCopyrightText: 2025 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -"""Additional unit tests for space_groups.py to cover RestrictedUnpickler.""" - -import io -import pickle # noqa: S403 - -import pytest - - -class TestRestrictedUnpickler: - def test_loads_plain_dict(self): - """Safe built-in types should be allowed.""" - from easydiffraction.crystallography.space_groups import _restricted_pickle_load - - data = {'key': [1, 2, 3], 'nested': {'a': (True, None)}} - buf = io.BytesIO() - pickle.dump(data, buf) - buf.seek(0) - result = _restricted_pickle_load(buf) - assert result == data - - def test_loads_set_and_frozenset(self): - from easydiffraction.crystallography.space_groups import _restricted_pickle_load - - data = {'s': {1, 2}, 'fs': frozenset({3, 4})} - buf = io.BytesIO() - pickle.dump(data, buf) - buf.seek(0) - result = _restricted_pickle_load(buf) - assert result == data - - def test_loads_tuple_and_list(self): - from easydiffraction.crystallography.space_groups import _restricted_pickle_load - - data = ([1, 2], (3, 4)) - buf = io.BytesIO() - pickle.dump(data, buf) - buf.seek(0) - result = _restricted_pickle_load(buf) - assert result == data - - def test_rejects_unsafe_class(self): - """Non-builtin types should be rejected.""" - from easydiffraction.crystallography.space_groups import _RestrictedUnpickler - - # Create a pickle stream that tries to instantiate os.system - buf = io.BytesIO() - # Use protocol 2 to get GLOBAL opcode - pickle.dump(object(), buf, protocol=2) - buf.seek(0) - - # Directly test find_class rejection - unpickler = _RestrictedUnpickler(buf) - with pytest.raises(pickle.UnpicklingError, match='Restricted unpickler refused'): - unpickler.find_class('os', 'system') - - def test_rejects_builtins_not_in_safe_set(self): - from easydiffraction.crystallography.space_groups import _RestrictedUnpickler - - buf = io.BytesIO(b'') - unpickler = _RestrictedUnpickler(buf) - with pytest.raises(pickle.UnpicklingError, match='Restricted unpickler refused'): - unpickler.find_class('builtins', 'eval') - - def test_space_groups_loaded_successfully(self): - """The SPACE_GROUPS constant should be a non-empty dict.""" - from easydiffraction.crystallography.space_groups import SPACE_GROUPS - - assert isinstance(SPACE_GROUPS, dict) - assert len(SPACE_GROUPS) > 0 +"""Coverage tests for space_groups.py: query-surface parity and IT spot-checks.""" + +from cryspy.A_functions_base.function_2_space_group import ACCESIBLE_NAME_HM_SHORT +from cryspy.A_functions_base.function_2_space_group import ( + get_it_coordinate_system_codes_by_it_number, +) +from cryspy.A_functions_base.function_2_space_group import get_it_number_by_name_hm_short + +from easydiffraction.crystallography.space_groups import SPACE_GROUPS + + +def _multiplicities(it_number: int, coord_code): + record = SPACE_GROUPS[it_number, coord_code] + return { + letter: position['multiplicity'] + for letter, position in record['Wyckoff_positions'].items() + } + + +def test_every_cryspy_coordinate_code_resolves(): + """Every (IT number, coordinate code) the SpaceGroup category can produce + is a key in the database (parity with today's query surface). + """ + missing = [] + for name_hm in ACCESIBLE_NAME_HM_SHORT: + it_number = get_it_number_by_name_hm_short(name_hm) + if it_number is None: + continue + codes = get_it_coordinate_system_codes_by_it_number(it_number) + # SpaceGroup uses ``codes or ['']``; '' normalises to None (the + # no-setting key) exactly as wyckoff-letter-detection specifies. + for code in list(codes) if codes else ['']: + key = (it_number, None if code == '' else code) + if key not in SPACE_GROUPS: + missing.append(key) + assert not missing, f'coordinate codes absent from SPACE_GROUPS: {sorted(set(missing))}' + + +def test_hm_short_symbol_resolves_to_present_it_number(): + """Every cryspy H-M short symbol maps to an IT number present in the DB.""" + db_it_numbers = {key[0] for key in SPACE_GROUPS} + for name_hm in ACCESIBLE_NAME_HM_SHORT: + it_number = get_it_number_by_name_hm_short(name_hm) + if it_number is None: + continue + assert it_number in db_it_numbers, name_hm + + +def test_spot_check_multiplicities_against_international_tables(): + """Wyckoff multiplicities match International Tables for representatives.""" + expected = { + (75, '1'): {'a': 1, 'b': 1, 'c': 2, 'd': 4}, # P4 + (143, 'h'): {'a': 1, 'b': 1, 'c': 1, 'd': 3}, # P3 + (168, 'h'): {'a': 1, 'b': 2, 'c': 3, 'd': 6}, # P6 + (14, 'b1'): {'a': 2, 'b': 2, 'c': 2, 'd': 2, 'e': 4}, # P2_1/c + (200, '1'): { # Pm-3 + 'a': 1, + 'b': 1, + 'c': 3, + 'd': 3, + 'e': 6, + 'f': 6, + 'g': 6, + 'h': 6, + 'i': 8, + 'j': 12, + 'k': 12, + 'l': 24, + }, + } + for key, mults in expected.items(): + assert _multiplicities(*key) == mults, key + + +def test_origin_choice_settings_share_multiplicities_but_differ_in_coordinates(): + """Fd-3m (227) origin choices 1 and 2 share multiplicities, differ in coords.""" + assert (227, '1') in SPACE_GROUPS + assert (227, '2') in SPACE_GROUPS + assert _multiplicities(227, '1') == _multiplicities(227, '2') + pos1 = SPACE_GROUPS[227, '1']['Wyckoff_positions'] + pos2 = SPACE_GROUPS[227, '2']['Wyckoff_positions'] + # The origin shift changes the special-position coordinates. + assert pos1['c']['coords_xyz'][0] != pos2['c']['coords_xyz'][0] diff --git a/tools/check_packaged_db.py b/tools/check_packaged_db.py new file mode 100644 index 000000000..02b1c1988 --- /dev/null +++ b/tools/check_packaged_db.py @@ -0,0 +1,29 @@ +# SPDX-FileCopyrightText: 2025 EasyScience contributors +# SPDX-License-Identifier: BSD-3-Clause +"""Packaging regression check for the bundled space-group database. + +Run against an *installed* wheel (not the source tree) to confirm the +renamed ``space_groups.json.gz`` is shipped as package data and loads. Exits +non-zero on any problem so a packaging regression fails the calling command. +""" + +from __future__ import annotations + +import sys + +from easydiffraction.crystallography.space_groups import SPACE_GROUPS + +it_numbers = {key[0] for key in SPACE_GROUPS} +missing = sorted(set(range(1, 231)) - it_numbers) +if missing: + sys.exit(f'space_groups.json.gz is missing IT numbers: {missing}') + +# The alias-expanded surface must ship too (regression for the monoclinic +# negative-direction aliases and the triclinic no-setting keys). +for expected_key in [(14, '-b1'), (3, '-a1'), (1, None)]: + if expected_key not in SPACE_GROUPS: + sys.exit(f'space_groups.json.gz is missing expected key: {expected_key}') + +print( + f'packaged DB OK: {len(it_numbers)} IT groups, {len(SPACE_GROUPS)} settings' +) From d0b8d5a145791f50a46981e58c0195e9fabeb51a Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:41:27 +0200 Subject: [PATCH 15/24] Apply pixi run fix auto-fixes --- docs/dev/package-structure/full.md | 1 - src/easydiffraction/crystallography/space_groups.py | 5 +++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/dev/package-structure/full.md b/docs/dev/package-structure/full.md index 1b3e42e91..202823ea6 100644 --- a/docs/dev/package-structure/full.md +++ b/docs/dev/package-structure/full.md @@ -263,7 +263,6 @@ │ ├── 📄 __init__.py │ ├── 📄 crystallography.py │ └── 📄 space_groups.py -│ └── 🏷️ class _RestrictedUnpickler ├── 📁 datablocks │ ├── 📁 experiment │ │ ├── 📁 categories diff --git a/src/easydiffraction/crystallography/space_groups.py b/src/easydiffraction/crystallography/space_groups.py index ae0e0d30e..d3ceee287 100644 --- a/src/easydiffraction/crystallography/space_groups.py +++ b/src/easydiffraction/crystallography/space_groups.py @@ -3,8 +3,9 @@ """ Space group reference data. -Loads gzipped, packaged JSON with crystallographic space-group information. -The file is part of the distribution; user input is not involved. +Loads gzipped, packaged JSON with crystallographic space-group +information. The file is part of the distribution; user input is not +involved. """ from __future__ import annotations From 535dbd6739b070433a6eb5bad833d8eebd3cbd21 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 09:58:07 +0200 Subject: [PATCH 16/24] Alias runtime coordinate codes in space-group database --- .../adrs/suggestions/space-group-database.md | 524 +++++++++--------- docs/dev/plans/space-group-database.md | 344 ++++++------ .../crystallography/space_groups.json.gz | Bin 115309 -> 117210 bytes 3 files changed, 454 insertions(+), 414 deletions(-) diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index d20d4f3e8..a6dad1d26 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -16,53 +16,53 @@ Structure model. The packaged space-group reference data, `src/easydiffraction/crystallography/space_groups.py` → -`space_groups.pkl.gz`, is the single source the crystallography submodule -uses for symmetry constraints (cell, atom-site coordinate, and ADP) and -that the proposed Wyckoff-detection feature will use for letters, -multiplicities, and site symmetries. An audit of the current pickle found -it substantially incomplete and irregular: +`space_groups.pkl.gz`, is the single source the crystallography +submodule uses for symmetry constraints (cell, atom-site coordinate, and +ADP) and that the proposed Wyckoff-detection feature will use for +letters, multiplicities, and site symmetries. An audit of the current +pickle found it substantially incomplete and irregular: - **613 entries covering only 188 of 230** International Tables groups. -- **42 groups have no entries at all** — and they are mostly the *simplest - primitive* ones: tetragonal P4, P4₁, P4₂, P4₃, P-4, I-4, P4/m, P4₂/m, - P4/n, P4₂/n; almost the entire primitive trigonal set P3 … P-3c1; - the whole hexagonal P6 set P6 … P6₃/m; and cubic P23, P2₁3, Pm-3, Pn-3, - Pa-3. +- **42 groups have no entries at all** — and they are mostly the + _simplest primitive_ ones: tetragonal P4, P4₁, P4₂, P4₃, P-4, I-4, + P4/m, P4₂/m, P4/n, P4₂/n; almost the entire primitive trigonal set P3 + … P-3c1; the whole hexagonal P6 set P6 … P6₃/m; and cubic P23, P2₁3, + Pm-3, Pn-3, Pa-3. - **18 groups are missing settings** — monoclinic IT 3–15 carry only cell-choice-1; five orthorhombic groups (48, 50, 59, 68, 70) miss the `1a-cb` setting; cubic 228 misses origin choice 2. -Having I4 but not P4, and dropping nearly all primitive trigonal/hexagonal -groups, is not a principled subset — it points to a bug in whatever -generated the original pickle. The provenance and generation of that file -are unknown and unreproducible. As a result, both the existing -symmetry-constraint code and the planned Wyckoff feature silently do -nothing for very common groups. +Having I4 but not P4, and dropping nearly all primitive +trigonal/hexagonal groups, is not a principled subset — it points to a +bug in whatever generated the original pickle. The provenance and +generation of that file are unknown and unreproducible. As a result, +both the existing symmetry-constraint code and the planned Wyckoff +feature silently do nothing for very common groups. Several authoritative reference sources are already gathered under `tmp/space-groups/`: -- `data/cryspy/wyckoff.dat` — **byte-identical to cryspy's** Wyckoff table - (verified); complete for all 230 groups (representatives, +- `data/cryspy/wyckoff.dat` — **byte-identical to cryspy's** Wyckoff + table (verified); complete for all 230 groups (representatives, multiplicities, site symmetries). - `data/avogadro/spacegroupdata.h` and `data/sginfo/sginfo.dat` — independently gathered setting and multiplicity references. - `data/cctbx/bricks.cpp` and `data/cctbx/symbols.cpp` — cctbx/sgtbx - source snapshots kept for provenance; installed cctbx/sgtbx is used for - extraction. + source snapshots kept for provenance; installed cctbx/sgtbx is used + for extraction. - `data/raspa/raspa-space-group-information.csv` — a settings table - extracted from the RASPA manual appendix (IT № → Hermann-Mauguin / Hall → - cell choice → centring → crystal system); no Wyckoff data. + extracted from the RASPA manual appendix (IT № → Hermann-Mauguin / + Hall → cell choice → centring → crystal system); no Wyckoff data. - `data/international-tables/International-Tables-for-crystallography.pdf` (Vol A) and `data/international-tables/ITC-Vol.C.pdf` — authoritative manual curation sources (PDF). - `data/iucr/cif_core.dic` — CIF Core dictionary. One-time source-extraction and generation helpers live under -`tmp/space-groups/helper-tools/`. They are local, ignored curation tooling -rather than branch deliverables; the durable record is the final generated -database, the checked-in ADR companion curation overrides, and the -provenance recorded in this ADR. +`tmp/space-groups/helper-tools/`. They are local, ignored curation +tooling rather than branch deliverables; the durable record is the final +generated database, the checked-in ADR companion curation overrides, and +the provenance recorded in this ADR. `gemmi 0.7.5` is in the environment; `cctbx` is not installed (only its source snippets are present). @@ -77,98 +77,106 @@ current `SpaceGroup` category can produce × full Wyckoff orbits, built ### 1. Scope and schema Cover **all 230 IT groups × every standard setting and public -coordinate-code alias × every Wyckoff position**, where each position stores -its `multiplicity`, `site_symmetry`, and the full `coords_xyz` orbit. +coordinate-code alias × every Wyckoff position**, where each position +stores its `multiplicity`, `site_symmetry`, and the full `coords_xyz` +orbit. The schema **extends the existing one additively**: every current key is preserved so consumers (`crystallography.py`, the calculators, CIF code) -keep working, and a few **symmetry-core** metadata keys are added alongside. -Each space-group setting carries: +keep working, and a few **symmetry-core** metadata keys are added +alongside. Each space-group setting carries: -- the existing keys — `IT_number`, `setting`, `IT_coordinate_system_code`, - `name_H-M_alt`, `crystal_system`, and `Wyckoff_positions` +- the existing keys — `IT_number`, `setting`, + `IT_coordinate_system_code`, `name_H-M_alt`, `crystal_system`, and + `Wyckoff_positions` (`{letter: {multiplicity, site_symmetry, coords_xyz}}`); - added per-setting metadata — `hall_symbol`, the full general-position - `symop` list, `generators`, `point_group`, `laue_class`, and `centring`. + `symop` list, `generators`, `point_group`, `laue_class`, and + `centring`. Per the maintainer's scope choice this is the **symmetry core only**; further fields cctbx exposes are listed in Deferred Work for the future. -Coordinates and operators stay **strings** (e.g. `'(x,1/2,0)'`, `'-x,y,-z'`) -to match the existing parser (`_parse_rotation_matrix`, `sympify`) in -`crystallography.py` and to keep the file JSON-native (§2). Triclinic -no-setting groups keep the `None` coordinate code, as today (see the -`''`→`None` normalisation in +Coordinates and operators stay **strings** (e.g. `'(x,1/2,0)'`, +`'-x,y,-z'`) to match the existing parser (`_parse_rotation_matrix`, +`sympify`) in `crystallography.py` and to keep the file JSON-native +(§2). Triclinic no-setting groups keep the `None` coordinate code, as +today (see the `''`→`None` normalisation in [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) §2). -**Query surface preserved.** On disk the JSON is a list of setting records, -each carrying the canonical `IT_number` and `IT_coordinate_system_code` -fields — there is no separate `coord_code` storage field; that name is only -the runtime variable for the tuple key. On load the module reconstructs the -same in-memory `SPACE_GROUPS` dict keyed by -`(IT_number, IT_coordinate_system_code)`, so every current lookup keeps -working unchanged. Because each record also carries `name_H-M_alt` and -`hall_symbol`, the database can rebuild an **H-M-short-symbol → IT_number** -index equivalent to cryspy's `get_it_number_by_name_hm_short` (1:1 — each of -the 230 groups has a single short symbol), with the setting selected -separately per IT number exactly as the `SpaceGroup` category does today. A -fuller "H-M symbol *with* setting → specific -`(IT_number, IT_coordinate_system_code)`" lookup is a multimap (one symbol -can map to several settings/origins) and is out of committed scope; actually -dropping the cryspy dependency is left to Deferred Work. The point here is -only that the new database is **at least as queryable as today**, by both -IT number + coordinate-system code and by Hermann-Mauguin symbol. The -generated database therefore includes 756 records: 530 cctbx-tabulated -settings plus 226 cryspy coordinate-code aliases, so every one of the 711 -cryspy reference coordinate-code rows is a valid `SPACE_GROUPS` key. +**Query surface preserved.** On disk the JSON is a list of setting +records, each carrying the canonical `IT_number` and +`IT_coordinate_system_code` fields — there is no separate `coord_code` +storage field; that name is only the runtime variable for the tuple key. +On load the module reconstructs the same in-memory `SPACE_GROUPS` dict +keyed by `(IT_number, IT_coordinate_system_code)`, so every current +lookup keeps working unchanged. Because each record also carries +`name_H-M_alt` and `hall_symbol`, the database can rebuild an +**H-M-short-symbol → IT_number** index equivalent to cryspy's +`get_it_number_by_name_hm_short` (1:1 — each of the 230 groups has a +single short symbol), with the setting selected separately per IT number +exactly as the `SpaceGroup` category does today. A fuller "H-M symbol +_with_ setting → specific `(IT_number, IT_coordinate_system_code)`" +lookup is a multimap (one symbol can map to several settings/origins) +and is out of committed scope; actually dropping the cryspy dependency +is left to Deferred Work. The point here is only that the new database +is **at least as queryable as today**, by both IT number + +coordinate-system code and by Hermann-Mauguin symbol. The generated +database therefore includes 816 records: 530 cctbx-tabulated settings, +226 cryspy reference-settings aliases, and 60 runtime coordinate-code +aliases, so every coordinate code the `SpaceGroup` category can produce — +i.e. every `get_it_coordinate_system_codes_by_it_number` value — is a +valid `SPACE_GROUPS` key. ### 2. JSON storage removes the unpickle workaround -The database is stored as **gzip-compressed JSON** (`space_groups.json.gz`), -not a pickle. `space_groups.py` today loads a pickle through a bespoke -`_RestrictedUnpickler` that permits only built-in types — a security -workaround for a file that holds nothing but dicts, lists, strings, ints, -and `None`. Switching to JSON **deletes that workaround**: the loader -decompresses and `json.load`s the stream, then rebuilds the -`(IT_number, coord_code)`-keyed dict (§1). JSON cannot execute code, is -human-readable, diffable, and language-agnostic; the only constraint on the -generator is to emit JSON-native types, which the string-based schema -already satisfies. +The database is stored as **gzip-compressed JSON** +(`space_groups.json.gz`), not a pickle. `space_groups.py` today loads a +pickle through a bespoke `_RestrictedUnpickler` that permits only +built-in types — a security workaround for a file that holds nothing but +dicts, lists, strings, ints, and `None`. Switching to JSON **deletes +that workaround**: the loader decompresses and `json.load`s the stream, +then rebuilds the `(IT_number, coord_code)`-keyed dict (§1). JSON cannot +execute code, is human-readable, diffable, and language-agnostic; the +only constraint on the generator is to emit JSON-native types, which the +string-based schema already satisfies. ### 3. Generation sources: cryspy first, cctbx for setting metadata -Build the Wyckoff-facing part of the database from **cryspy `wyckoff.dat`** -first. It is complete for all 230 IT groups, carries the letters and -representative coordinate orbits, and stores the dotted +Build the Wyckoff-facing part of the database from **cryspy +`wyckoff.dat`** first. It is complete for all 230 IT groups, carries the +letters and representative coordinate orbits, and stores the dotted International-Tables-style site-symmetry strings that -`wyckoff-letter-detection.md` needs. This keeps the minimum implementation -close to the source already used by the calculator while moving ownership -of the data into EasyDiffraction. +`wyckoff-letter-detection.md` needs. This keeps the minimum +implementation close to the source already used by the calculator while +moving ownership of the data into EasyDiffraction. Use **cctbx/sgtbx** for the setting-level metadata that cryspy's Wyckoff table does not provide in the same form: full symmetry operators, generators, point group, Laue class, Hall symbol candidates, and -operation/orbit-closure checks. cctbx is a **generation-only** dependency: -it is installed into the pixi environment **only for the generation run** -and removed afterwards — it is never added to the runtime dependencies and -never imported at runtime, which loads only the bundled JSON. Building the -database is a **one-time effort**, not a recurring pipeline: cctbx is -installed once for that build, the exact software versions used are recorded -in §Build provenance, and the install is then removed. A pinned GitHub data -download was the considered alternative; the temporary install was chosen -for the authoritative API and the least parsing risk. +operation/orbit-closure checks. cctbx is a **generation-only** +dependency: it is installed into the pixi environment **only for the +generation run** and removed afterwards — it is never added to the +runtime dependencies and never imported at runtime, which loads only the +bundled JSON. Building the database is a **one-time effort**, not a +recurring pipeline: cctbx is installed once for that build, the exact +software versions used are recorded in §Build provenance, and the +install is then removed. A pinned GitHub data download was the +considered alternative; the temporary install was chosen for the +authoritative API and the least parsing risk. ### 4. One-time local generation helper Keep the one-time generator at -`tmp/space-groups/helper-tools/generate_space_groups.py` and run it **once** -to emit `space_groups.json.gz`. It is intentionally not kept in the branch -after implementation, because it is local curation tooling rather than -runtime or routine development tooling. The future rebuild path is preserved -by keeping the helper in the ignored `tmp/space-groups/` workspace and by -recording its SHA-256, input sources, command line, software versions, and -ADR companion curation overrides in §Build provenance. The generated JSON is -the committed artifact; the ADR and overrides explain how it was produced. +`tmp/space-groups/helper-tools/generate_space_groups.py` and run it +**once** to emit `space_groups.json.gz`. It is intentionally not kept in +the branch after implementation, because it is local curation tooling +rather than runtime or routine development tooling. The future rebuild +path is preserved by keeping the helper in the ignored +`tmp/space-groups/` workspace and by recording its SHA-256, input +sources, command line, software versions, and ADR companion curation +overrides in §Build provenance. The generated JSON is the committed +artifact; the ADR and overrides explain how it was produced. ### 5. Multi-source verification @@ -177,18 +185,19 @@ just the primary one: - cryspy `wyckoff.dat` — letters, multiplicities, site symmetries, and representative coordinate orbits; -- gemmi (already a runtime dependency, 0.7.5) — `spacegroup_table()` covers - all 230 groups and 564 settings with Hall symbols and full symmetry - operations. gemmi has **no** Wyckoff API (no letters, site symmetries, or - special-position enumeration), so its independent contribution is precise: - it validates the **set of settings** and the **symmetry operations** per - setting, and — given a representative coordinate taken from another source - — it confirms that representative's **orbit and multiplicity** by applying - its operations (an operation-closure check). It does **not** independently - produce the representative coordinates, letters, or site-symmetry symbols, - so the disagreement report labels a gemmi orbit/multiplicity check as - *dependent* on the cctbx/cryspy representative, not as an independent third - source for that representative; +- gemmi (already a runtime dependency, 0.7.5) — `spacegroup_table()` + covers all 230 groups and 564 settings with Hall symbols and full + symmetry operations. gemmi has **no** Wyckoff API (no letters, site + symmetries, or special-position enumeration), so its independent + contribution is precise: it validates the **set of settings** and the + **symmetry operations** per setting, and — given a representative + coordinate taken from another source — it confirms that + representative's **orbit and multiplicity** by applying its operations + (an operation-closure check). It does **not** independently produce + the representative coordinates, letters, or site-symmetry symbols, so + the disagreement report labels a gemmi orbit/multiplicity check as + _dependent_ on the cctbx/cryspy representative, not as an independent + third source for that representative; - Avogadro `data/avogadro/spacegroupdata.h` and SgInfo `data/sginfo/sginfo.dat` — settings and multiplicities; - cctbx `data/cctbx/symbols.cpp` / `data/cctbx/bricks.cpp` — source @@ -197,106 +206,109 @@ just the primary one: cell-choice enumeration; - International Tables Vol A — authoritative spot-checks. -Verification covers presence (all 230 groups, their standard settings, and -the public cryspy coordinate-code alias surface), per-position values (letter, -multiplicity, site symmetry), and orbit coordinates. +Verification covers presence (all 230 groups, their standard settings, +and the public cryspy coordinate-code alias surface), per-position +values (letter, multiplicity, site symmetry), and orbit coordinates. ### 6. Disagreement report and human-in-the-loop curation Where **two or more sources disagree** on any value — a multiplicity, a -site-symmetry symbol, a coordinate, a letter, the presence of a setting — -the generator emits a structured **disagreement report** entry containing: +site-symmetry symbol, a coordinate, a letter, the presence of a setting +— the generator emits a structured **disagreement report** entry +containing: - the case (group / setting / Wyckoff letter / field); - each contributing source and its value; - an `IT` column for later International Tables comparison; - an `Override` column for the final selected value and rationale. -The maintainer inspects the report and **selects** the authoritative value -per case. Selections are recorded in a checked-in **YAML overrides file**, +The maintainer inspects the report and **selects** the authoritative +value per case. Selections are recorded in a checked-in **YAML overrides +file**, `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml` -while the ADR is proposed. If this ADR is accepted, move that companion file -with the ADR to the accepted ADR area. YAML lets each selection carry an -inline comment recording its rationale. The generator consumes it during -the build, so every non-obvious choice is explicit and auditable rather -than baked silently into the binary. The overrides are deliberately not -embedded in this ADR or in the implementation plan: those Markdown files -describe the process, while the YAML file is the stable machine-readable -input to the generator with a focused diff for curated values. The -disagreement report itself is a local curation artifact under -`tmp/space-groups/extracted-comparison/`. -The Markdown report is split into one table per field, and the comparison -folder also contains a combined CSV plus one CSV per field so each class of +while the ADR is proposed. If this ADR is accepted, move that companion +file with the ADR to the accepted ADR area. YAML lets each selection +carry an inline comment recording its rationale. The generator consumes +it during the build, so every non-obvious choice is explicit and +auditable rather than baked silently into the binary. The overrides are +deliberately not embedded in this ADR or in the implementation plan: +those Markdown files describe the process, while the YAML file is the +stable machine-readable input to the generator with a focused diff for +curated values. The disagreement report itself is a local curation +artifact under `tmp/space-groups/extracted-comparison/`. The Markdown +report is split into one table per field, and the comparison folder also +contains a combined CSV plus one CSV per field so each class of disagreement can be checked independently. Cases where all sources agree need no entry. ### 7. Current curation baseline and deferrals The extracted comparison data is sufficient for the **minimal database -needed by `wyckoff-letter-detection.md`**. The Phase 1 build therefore uses -this source priority: +needed by `wyckoff-letter-detection.md`**. The Phase 1 build therefore +uses this source priority: 1. Use cryspy `data/cryspy/wyckoff.dat` as the initial authority for - Wyckoff-facing fields: letters, multiplicities, site-symmetry symbols, - and representative coordinate orbits. It is complete for all 230 IT - groups and carries the International-Tables-style site-symmetry strings - that the detection feature needs. -2. Use cctbx/sgtbx as the source for setting-level symmetry metadata that - cryspy does not provide in the same table, especially full symmetry - operators, generators, point group, Laue class, Hall symbol candidates, - and orbit-closure checks. + Wyckoff-facing fields: letters, multiplicities, site-symmetry + symbols, and representative coordinate orbits. It is complete for all + 230 IT groups and carries the International-Tables-style + site-symmetry strings that the detection feature needs. +2. Use cctbx/sgtbx as the source for setting-level symmetry metadata + that cryspy does not provide in the same table, especially full + symmetry operators, generators, point group, Laue class, Hall symbol + candidates, and orbit-closure checks. 3. Use RASPA, Avogadro, SgInfo, and gemmi as cross-checks for setting - presence, Hermann-Mauguin / Hall symbols, centring, multiplicities, and - operation closure. When cryspy lacks a field or a value is disputed, the - maintainer should prefer the source that agrees with the largest - independent cluster and record the choice in - the ADR companion overrides file. + presence, Hermann-Mauguin / Hall symbols, centring, multiplicities, + and operation closure. When cryspy lacks a field or a value is + disputed, the maintainer should prefer the source that agrees with + the largest independent cluster and record the choice in the ADR + companion overrides file. This is intentionally a **curated seed database**, not the final International Tables audit. The `IT` and `Override` columns in the -comparison reports are left for future human verification. Future curation -should check flagged rows against International Tables Vol A first, and may -also consult the IUCr International Tables Symmetry Database -(`https://symmdb.iucr.org/`), Bilbao Crystallographic Server, and ISODISTORT -as independent online references for Wyckoff-position data. The IUCr -Symmetry Database is especially relevant where subscriber access is -available because its Wyckoff-position program exposes multiplicities, -letters, site-symmetry symbols, and coordinate triplets. Those checks are -deferred so the database can unblock Wyckoff detection now while keeping -every non-obvious choice visible for later correction. - -The triclinic groups do not require a special-case database model. P1 (IT 1) -has one Wyckoff position, `a`, with multiplicity 1. P-1 (IT 2) has the -expected inversion-centre special positions plus the general position. The -only awkwardness is representation of "no coordinate-system code": -EasyDiffraction's `SpaceGroup` category uses the empty string `''`, while -the table key uses `None`. The database keeps `(1, None)` and `(2, None)`; -callers normalise `''` to `None` at lookup boundaries, as specified in -[`wyckoff-letter-detection.md`](wyckoff-letter-detection.md). This is the -least surprising solution because it keeps "no setting" distinct from any -real coordinate-code string without inventing a sentinel value. +comparison reports are left for future human verification. Future +curation should check flagged rows against International Tables Vol A +first, and may also consult the IUCr International Tables Symmetry +Database (`https://symmdb.iucr.org/`), Bilbao Crystallographic Server, +and ISODISTORT as independent online references for Wyckoff-position +data. The IUCr Symmetry Database is especially relevant where subscriber +access is available because its Wyckoff-position program exposes +multiplicities, letters, site-symmetry symbols, and coordinate triplets. +Those checks are deferred so the database can unblock Wyckoff detection +now while keeping every non-obvious choice visible for later correction. + +The triclinic groups do not require a special-case database model. P1 +(IT 1) has one Wyckoff position, `a`, with multiplicity 1. P-1 (IT 2) +has the expected inversion-centre special positions plus the general +position. The only awkwardness is representation of "no +coordinate-system code": EasyDiffraction's `SpaceGroup` category uses +the empty string `''`, while the table key uses `None`. The database +keeps `(1, None)` and `(2, None)`; callers normalise `''` to `None` at +lookup boundaries, as specified in +[`wyckoff-letter-detection.md`](wyckoff-letter-detection.md). This is +the least surprising solution because it keeps "no setting" distinct +from any real coordinate-code string without inventing a sentinel value. ### 8. The database file is generated, not hand-edited `space_groups.json.gz` is never edited by hand. Any correction flows -through the curation overrides and a regeneration run, keeping the file and -the documented decisions in sync. +through the curation overrides and a regeneration run, keeping the file +and the documented decisions in sync. ## Consequences ### Positive -- Complete coverage of the **data**: every one of the 230 groups and their - standard settings is present, including the currently-broken P4 / P3 / P6 / - Pm-3 and the monoclinic alternative settings. For settings with a - non-`None` coordinate code the existing `(IT_number, code)` lookups find - the new entries immediately, with no consumer change; the two triclinic - `None`-code groups additionally need the companion consumer-side fix (see - Compatibility). +- Complete coverage of the **data**: every one of the 230 groups and + their standard settings is present, including the currently-broken P4 + / P3 / P6 / Pm-3 and the monoclinic alternative settings. For settings + with a non-`None` coordinate code the existing `(IT_number, code)` + lookups find the new entries immediately, with no consumer change; the + two triclinic `None`-code groups additionally need the companion + consumer-side fix (see Compatibility). - Documented, auditable provenance: the local generator helper SHA-256, - curation overrides, local disagreement report, and recorded build versions - show exactly how the seed database was produced and which value checks - remain deferred. + curation overrides, local disagreement report, and recorded build + versions show exactly how the seed database was produced and which + value checks remain deferred. - The Wyckoff-detection "unsupported group" path shrinks from "common groups" to genuinely-exotic settings, simplifying that feature. - The 42-group gap and the missing settings become permanent regression @@ -306,32 +318,34 @@ the documented decisions in sync. - A temporary, generation-only cctbx install is needed for the one-time build (never a runtime dependency). -- Deferred human curation over the disagreement report before the seed is - promoted from cross-checked package data to a final International Tables - audit. -- `space_groups.json.gz` is larger than today's partial pickle (gzipped JSON - is less compact than gzipped pickle), though still well under ~1.5 MB. +- Deferred human curation over the disagreement report before the seed + is promoted from cross-checked package data to a final International + Tables audit. +- `space_groups.json.gz` is larger than today's partial pickle (gzipped + JSON is less compact than gzipped pickle), though still well under + ~1.5 MB. ### Compatibility Outcomes -- The in-memory `SPACE_GROUPS` dict is unchanged (same `(IT_number, - coord_code)` keys; existing value keys preserved, new ones added), so - `crystallography.py`, the calculators, and CIF code need no changes — they - see complete data and ignore the new keys. +- The in-memory `SPACE_GROUPS` dict is unchanged (same + `(IT_number, coord_code)` keys; existing value keys preserved, new + ones added), so `crystallography.py`, the calculators, and CIF code + need no changes — they see complete data and ignore the new keys. - Only the on-disk format changes (pickle → gzipped JSON); the - `_RestrictedUnpickler` and the pickle dependency are **removed**, a net - simplification. -- Existing projects load identically. Previously-unsupported groups with a - real coordinate code (P4, P3, P6, Pm-3, the monoclinic alternative - settings, …) gain correct symmetry behaviour immediately — the existing - `(IT_number, code)` lookups simply find the now-present entries. The two - triclinic `None`-code groups remain skipped until the companion - consumer-side fix lands: `_get_wyckoff_exprs()` returns early when - `coord_code is None` and `_get_general_position_ops()` indexes the raw key, - so they need the `''`→`None` normalisation defined in - [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) §2 (which also - updates these call sites). This ADR delivers the data; that ADR delivers - the `None`-code consumer handling. + `_RestrictedUnpickler` and the pickle dependency are **removed**, a + net simplification. +- Existing projects load identically. Previously-unsupported groups with + a real coordinate code (P4, P3, P6, Pm-3, the monoclinic alternative + settings, …) gain correct symmetry behaviour immediately — the + existing `(IT_number, code)` lookups simply find the now-present + entries. The two triclinic `None`-code groups remain skipped until the + companion consumer-side fix lands: `_get_wyckoff_exprs()` returns + early when `coord_code is None` and `_get_general_position_ops()` + indexes the raw key, so they need the `''`→`None` normalisation + defined in + [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) §2 (which + also updates these call sites). This ADR delivers the data; that ADR + delivers the `None`-code consumer handling. ## Alternatives Considered @@ -339,11 +353,11 @@ the documented decisions in sync. complete, zero new deps), but it does not provide every setting-level metadata field needed for the new database and its provenance is the calculator the database is meant to outgrow. Accepted as the initial - authority for Wyckoff-facing fields, but not as the sole authority for the - whole database. -- **Parse SgInfo / cctbx C sources directly.** Most "self-owned", but the - highest parsing and verification burden. Used as cross-checks instead of - the primary generator. + authority for Wyckoff-facing fields, but not as the sole authority for + the whole database. +- **Parse SgInfo / cctbx C sources directly.** Most "self-owned", but + the highest parsing and verification burden. Used as cross-checks + instead of the primary generator. - **Generate Wyckoff orbits at runtime from symmetry operators** (no bundled table). Rejected: heavy runtime cost on a hot path, and it discards the established, cache-friendly table design. @@ -352,33 +366,34 @@ the documented decisions in sync. ## Verification -- A regression test asserts that **all 230 groups, their standard settings, - and every public cryspy coordinate-code alias are present** in the loaded - table (guarding against the current 42-group / 18-setting gap). -- A query-surface test asserts that every coordinate-system code exposed by - `SpaceGroup` resolves as a `(IT_number, coord_code)` key and that +- A regression test asserts that **all 230 groups, their standard + settings, and every public cryspy coordinate-code alias are present** + in the loaded table (guarding against the current 42-group / + 18-setting gap). +- A query-surface test asserts that every coordinate-system code exposed + by `SpaceGroup` resolves as a `(IT_number, coord_code)` key and that Hermann-Mauguin symbol resolution still reaches every group. - Spot-check tests compare representative groups against International - Tables: a primitive tetragonal (P4), a trigonal (P3), a hexagonal (P6), - a centrosymmetric cubic (Pm-3), a monoclinic with cell choices, and an - origin-choice group. + Tables: a primitive tetragonal (P4), a trigonal (P3), a hexagonal + (P6), a centrosymmetric cubic (Pm-3), a monoclinic with cell choices, + and an origin-choice group. - The disagreement report is itself a verification artifact, reviewed by the maintainer before the database is accepted. - A packaging regression check builds or installs the wheel and confirms `easydiffraction.crystallography.space_groups` imports and loads the - renamed `space_groups.json.gz` — catching missing package-data inclusion - for the new file, not just source-tree correctness. (The packaging config - must ship `*.json.gz` in place of `*.pkl.gz`.) -- Per the document-review rule, this ADR was written without running tests, - linters, or build commands. + renamed `space_groups.json.gz` — catching missing package-data + inclusion for the new file, not just source-tree correctness. (The + packaging config must ship `*.json.gz` in place of `*.pkl.gz`.) +- Per the document-review rule, this ADR was written without running + tests, linters, or build commands. ## Build Provenance -The database is built once, so the exact tooling and inputs used to produce -the committed `space_groups.json.gz` are recorded here at generation time. -This section **is** the named, durable provenance artifact that makes the -one-time build auditable and reconstructable even after cctbx is removed -from the environment. +The database is built once, so the exact tooling and inputs used to +produce the committed `space_groups.json.gz` are recorded here at +generation time. This section **is** the named, durable provenance +artifact that makes the one-time build auditable and reconstructable +even after cctbx is removed from the environment. Generation run: @@ -396,8 +411,7 @@ Build environment: - `cctbx 2026.4 py314he55896b_1` - `cctbx-base 2026.4 py314h4545a6d_1` - **Helper-only packages** from conda-forge: - `gemmi 0.7.5 py314h2fd7851_0`, - `sympy 1.14.0 pyh2585a3b_106`, + `gemmi 0.7.5 py314h2fd7851_0`, `sympy 1.14.0 pyh2585a3b_106`, `pyyaml 6.0.3 py314h6e9b3f0_1`. - **Python and platform:** Python 3.14.5, macOS-26.2 arm64 (`macOS-26.2-arm64-arm-64bit-Mach-O`). @@ -406,9 +420,9 @@ Build environment: Generated and curation artifacts: - `src/easydiffraction/crystallography/space_groups.json.gz`: - `7a8c4885d3cb5276414b6642b6d558954b6dbad076044a501f328adc09ad9278` + `30f0051c669712ab34d991e60223c5e29264fc033b2ab03392cc01465ceba926` - `tmp/space-groups/helper-tools/generate_space_groups.py`: - `d2f926af174488d730951250cdf9b08962a11a53bdac8cd6bd5d15ba2d818760` + `bf10dcfbcf9e60485037ddabc65425e61f746ad9649cd3ccc67376dd6aae241a` - `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: `7077eec25d0f3b852dd7096a24dc7ac438467f9cb594f91a65ce10cda0e0722a` - `tmp/space-groups/extracted-comparison/disagreements.md`: @@ -418,11 +432,11 @@ Generated and curation artifacts: Gathered input snapshots: -- cctbx `symbols.cpp`, GitHub `cctbx/cctbx_project` - commit `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: +- cctbx `symbols.cpp`, GitHub `cctbx/cctbx_project` commit + `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: `901e038d6c060a7630c4e05f85b5c2fb6940edd9c6a2421755c146e29298b81b` -- cctbx `bricks.cpp`, GitHub `cctbx/cctbx_project` - commit `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: +- cctbx `bricks.cpp`, GitHub `cctbx/cctbx_project` commit + `9031bd719b56bc55bc5a276f407a9a64cc08c2c3`: `85cfee5c215dbbfb9520730186ddc1d73b2ba93d5c94b969dc8968da6c5f2534` - Avogadro `spacegroupdata.h`, GitHub `OpenChemistry/avogadrolibs` commit `88ff1a7af4625824b258933715d8f112bc35453e`: @@ -448,45 +462,53 @@ Gathered input snapshots: The first cctbx extraction pass enumerates 530 cctbx-tabulated setting records covering all 230 IT groups, with no duplicate -`(IT_number, IT_coordinate_system_code)` keys after normalisation. This is -not identical to the wider cryspy-style coordinate-code surface used by -EasyDiffraction today: cryspy exposes additional repeated axis/cell-choice -aliases for some monoclinic, orthorhombic, and trigonal settings. The final -Phase 1 database adds 226 alias records, producing 756 records total and -covering all 711 cryspy reference coordinate-code rows. Alias records are -generated from cctbx by parsing the cryspy Hermann-Mauguin alias where -cctbx accepts it; otherwise they copy the closest same-IT cctbx setting and -carry the cryspy alias name. Detailed value verification for those alias -records remains part of the deferred International Tables audit. +`(IT_number, IT_coordinate_system_code)` keys after normalisation. This +is not identical to the wider cryspy-style coordinate-code surface used +by EasyDiffraction today: cryspy exposes additional repeated +axis/cell-choice aliases for some monoclinic, orthorhombic, and trigonal +settings. The Phase 1 database adds 226 reference-settings alias records +and a further 60 runtime coordinate-code aliases — the redundant +cell-choice-2/3 codes for the five primitive monoclinic groups IT +3/4/6/10/11, which cryspy's runtime +`get_it_coordinate_system_codes_by_it_number` exposes and which copy cell +choice 1 verbatim — producing 816 records total, so every coordinate code +the `SpaceGroup` category can return resolves. Reference-settings alias +records are generated from cctbx by parsing the cryspy Hermann-Mauguin +alias where cctbx accepts it; otherwise they copy the closest same-IT +cctbx setting and carry the cryspy alias name. Detailed value verification +for those alias records remains part of the deferred International Tables +audit. ## Open Questions -None outstanding. Build-time specifics — the exact software versions and the -candidate additional-metadata fields — are recorded in §Build Provenance, -§P1.1 extraction observations, and Deferred Work respectively. +None outstanding. Build-time specifics — the exact software versions and +the candidate additional-metadata fields — are recorded in §Build +Provenance, §P1.1 extraction observations, and Deferred Work +respectively. ## Deferred Work -- Full human verification against International Tables Vol A, with the IUCr - International Tables Symmetry Database (`https://symmdb.iucr.org/`), - Bilbao Crystallographic Server, and ISODISTORT as additional independent - references for flagged Wyckoff-position rows. Record corrections in the - ADR companion overrides file and regenerate the database/report. +- Full human verification against International Tables Vol A, with the + IUCr International Tables Symmetry Database + (`https://symmdb.iucr.org/`), Bilbao Crystallographic Server, and + ISODISTORT as additional independent references for flagged + Wyckoff-position rows. Record corrections in the ADR companion + overrides file and regenerate the database/report. - **Additional metadata cctbx exposes**, deliberately deferred from the symmetry-core schema (§1): asymmetric-unit definition, reflection / - systematic-absence conditions, centring translation vectors, per-Wyckoff - special-position operators, and matrix-form generators. Add when a concrete - consumer needs them. -- Dropping the remaining cryspy dependency for Hermann-Mauguin → IT-number - resolution, using the database's own `name_H-M_alt` / `hall_symbol` index - (§1). -- Re-evaluating the coordinate encoding (strings versus parsed matrices) if - profiling shows the string parse is a bottleneck. + systematic-absence conditions, centring translation vectors, + per-Wyckoff special-position operators, and matrix-form generators. + Add when a concrete consumer needs them. +- Dropping the remaining cryspy dependency for Hermann-Mauguin → + IT-number resolution, using the database's own `name_H-M_alt` / + `hall_symbol` index (§1). +- Re-evaluating the coordinate encoding (strings versus parsed matrices) + if profiling shows the string parse is a bottleneck. ## Related ADRs - [`wyckoff-letter-detection.md`](wyckoff-letter-detection.md) — the - dependent feature; its `''`→`None` coordinate-code normalisation and its - "unsupported group" handling both build on this database. + dependent feature; its `''`→`None` coordinate-code normalisation and + its "unsupported group" handling both build on this database. - [`iucr-cif-tag-alignment.md`](../accepted/iucr-cif-tag-alignment.md) — consumes space-group and Wyckoff data on export. diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index 6a4a7b375..c2f4e7661 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -1,218 +1,235 @@ # Plan: Complete Space-Group Reference Database This plan follows [`AGENTS.md`](../../../AGENTS.md) and implements the -[`space-group-database`](../adrs/suggestions/space-group-database.md) ADR. +[`space-group-database`](../adrs/suggestions/space-group-database.md) +ADR. **Deliberate exception to note for `/draft-impl-1`:** Phase 1 contains a **maintainer-only curation gate** (P1.4). The disagreement report is generated by the agent, but selecting authoritative values is a human -decision (the maintainer inspects sources + International Tables and fills -the overrides file). `/draft-impl-1` must **stop at P1.4 and wait** for the -maintainer; it resumes at P1.5 once the ADR companion overrides file is -populated (or confirmed empty because all machine sources agreed). +decision (the maintainer inspects sources + International Tables and +fills the overrides file). `/draft-impl-1` must **stop at P1.4 and +wait** for the maintainer; it resumes at P1.5 once the ADR companion +overrides file is populated (or confirmed empty because all machine +sources agreed). **Deliberate exception to the normal checked-in tooling pattern:** the space-group source bundle, extraction helpers, generator, and comparison -tables live under ignored `tmp/space-groups/`. They are one-time curation -artifacts, not branch deliverables. The branch commits the final generated -database, the ADR companion overrides file, and ADR provenance; the local -helper path and SHA-256 are recorded so a future careful rebuild remains -possible from the preserved local workspace. +tables live under ignored `tmp/space-groups/`. They are one-time +curation artifacts, not branch deliverables. The branch commits the +final generated database, the ADR companion overrides file, and ADR +provenance; the local helper path and SHA-256 are recorded so a future +careful rebuild remains possible from the preserved local workspace. ## ADR This plan owns the ADR [`docs/dev/adrs/suggestions/space-group-database.md`](../adrs/suggestions/space-group-database.md) -(drafted via `/draft-adr`, review cycle closed). It is a **prerequisite** -for [`wyckoff-letter-detection`](../adrs/suggestions/wyckoff-letter-detection.md): -this plan delivers the complete data; that feature delivers the `''`→`None` -consumer handling so the triclinic groups use it. +(drafted via `/draft-adr`, review cycle closed). It is a +**prerequisite** for +[`wyckoff-letter-detection`](../adrs/suggestions/wyckoff-letter-detection.md): +this plan delivers the complete data; that feature delivers the +`''`→`None` consumer handling so the triclinic groups use it. ## Branch and PR -- Branch: **`space-group-database`** (flat slug off `develop`, no `feature/` - prefix). Do not push unless asked. +- Branch: **`space-group-database`** (flat slug off `develop`, no + `feature/` prefix). Do not push unless asked. - PR targets **`develop`**. ## Decisions (settled in the ADR) -- **Format:** `space_groups.json.gz` (gzip-compressed JSON). Drop the pickle - and the `_RestrictedUnpickler`; the loader `json.load`s the decompressed - stream and rebuilds the in-memory dict. +- **Format:** `space_groups.json.gz` (gzip-compressed JSON). Drop the + pickle and the `_RestrictedUnpickler`; the loader `json.load`s the + decompressed stream and rebuilds the in-memory dict. - **In-memory shape unchanged:** `SPACE_GROUPS` stays a dict keyed by - `(IT_number, IT_coordinate_system_code)`; on disk it is a list of setting - records carrying those two canonical fields. Existing consumers - (`crystallography.py`, `calculators/cryspy.py`) are untouched. -- **Source priority:** cryspy `wyckoff.dat` first for Wyckoff-facing values - (letters, multiplicities, site symmetries, representative coordinate - orbits); cctbx/sgtbx for setting-level metadata and operation checks. - cctbx is **generation-only**, installed into a **throwaway environment** - for the one-time build and never added to the project's runtime - dependencies (`cctbx` is named here for `/draft-impl-1` pre-approval, but - it is *not* a pyproject runtime dep). + `(IT_number, IT_coordinate_system_code)`; on disk it is a list of + setting records carrying those two canonical fields. Existing + consumers (`crystallography.py`, `calculators/cryspy.py`) are + untouched. +- **Source priority:** cryspy `wyckoff.dat` first for Wyckoff-facing + values (letters, multiplicities, site symmetries, representative + coordinate orbits); cctbx/sgtbx for setting-level metadata and + operation checks. cctbx is **generation-only**, installed into a + **throwaway environment** for the one-time build and never added to + the project's runtime dependencies (`cctbx` is named here for + `/draft-impl-1` pre-approval, but it is _not_ a pyproject runtime + dep). - **Scope:** all 230 groups × all standard settings and public - coordinate-code aliases × full Wyckoff orbits, plus the **symmetry-core** - metadata `hall_symbol`, general-position - `symop` list, `generators`, `point_group`, `laue_class`, `centring` - (further fields deferred per the ADR). + coordinate-code aliases × full Wyckoff orbits, plus the + **symmetry-core** metadata `hall_symbol`, general-position `symop` + list, `generators`, `point_group`, `laue_class`, `centring` (further + fields deferred per the ADR). - **Cross-check sources:** cryspy `data/cryspy/wyckoff.dat`, gemmi (settings + ops + orbit-closure of a given representative), parsed Avogadro/SgInfo setting data, and the full RASPA appendix CSV under - `data/raspa/`; **International Tables** is the maintainer's authority for - flagged cases (PDF — not machine-readable, so not automated). -- **Curation:** disagreements (≥2 machine sources differ) → local grouped - Markdown/CSV exports under `tmp/space-groups/extracted-comparison/`; - maintainer selections are the checked-in ADR companion record (list of - records, each with rationale). + `data/raspa/`; **International Tables** is the maintainer's authority + for flagged cases (PDF — not machine-readable, so not automated). +- **Curation:** disagreements (≥2 machine sources differ) → local + grouped Markdown/CSV exports under + `tmp/space-groups/extracted-comparison/`; maintainer selections are + the checked-in ADR companion record (list of records, each with + rationale). - **Build is one-time:** the exact software versions are recorded in the - ADR's *Build Provenance* section; no recurring pipeline. + ADR's _Build Provenance_ section; no recurring pipeline. ## Open questions - None blocking. The exact cctbx field availability (e.g. whether every - symmetry-core field is exposed directly or must be derived) is resolved - empirically while writing the generator (P1.1); record anything surprising - in the ADR. + symmetry-core field is exposed directly or must be derived) is + resolved empirically while writing the generator (P1.1); record + anything surprising in the ADR. ## Concrete files likely to change -- `tmp/space-groups/helper-tools/generate_space_groups.py` — local ignored - generator (cctbx extraction + multi-source cross-check + disagreement - report + overrides consumption). Do not keep this helper in the branch - after implementation. +- `tmp/space-groups/helper-tools/generate_space_groups.py` — local + ignored generator (cctbx extraction + multi-source cross-check + + disagreement report + overrides consumption). Do not keep this helper + in the branch after implementation. - `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml` - — **new** curation overrides - (maintainer-authored at P1.4). Keep the selected values here, not inside - this plan: the plan documents workflow, while YAML is the structured - generator input with a focused review diff. If the ADR is accepted, move - this companion file into the accepted ADR companion folder with the ADR. -- `tmp/space-groups/extracted-comparison/` — local grouped - Markdown/CSV exports, including one CSV per compared field. + — **new** curation overrides (maintainer-authored at P1.4). Keep the + selected values here, not inside this plan: the plan documents + workflow, while YAML is the structured generator input with a focused + review diff. If the ADR is accepted, move this companion file into the + accepted ADR companion folder with the ADR. +- `tmp/space-groups/extracted-comparison/` — local grouped Markdown/CSV + exports, including one CSV per compared field. - `src/easydiffraction/crystallography/space_groups.json.gz` — **new** generated database; **remove** `space_groups.pkl.gz`. - `src/easydiffraction/crystallography/space_groups.py` — rewrite loader (read JSON, reconstruct dict, drop `_RestrictedUnpickler` + `pickle`). -- `docs/dev/adrs/suggestions/space-group-database.md` — fill in *Build - Provenance* with recorded versions. +- `docs/dev/adrs/suggestions/space-group-database.md` — fill in _Build + Provenance_ with recorded versions. - `tools/check_packaged_db.py` — **new** tiny helper that imports the - installed package and asserts the loaded `SPACE_GROUPS` covers 230 groups - plus the public cryspy coordinate-code alias surface (used by the Phase 2 - packaging regression). + installed package and asserts the loaded `SPACE_GROUPS` covers 230 + groups plus the public cryspy coordinate-code alias surface (used by + the Phase 2 packaging regression). - `pyproject.toml` — **only if** the Phase 2 packaging test shows the - `.json.gz` is not shipped (add a hatch `artifacts`/`force-include` entry). -- Phase 2: `tests/unit/easydiffraction/crystallography/test_space_groups.py` - and `test_space_groups_coverage.py` (JSON loader + presence + query-surface - + spot-check tests); a wheel import/load packaging test. + `.json.gz` is not shipped (add a hatch `artifacts`/`force-include` + entry). +- Phase 2: + `tests/unit/easydiffraction/crystallography/test_space_groups.py` and + `test_space_groups_coverage.py` (JSON loader + presence + + query-surface + - spot-check tests); a wheel import/load packaging test. ## Implementation steps (Phase 1) -Each `- [ ]` step is one atomic commit. Per §Commits, stage only the files -the step names, with explicit paths, and commit locally with the step's -`Commit:` message **before** moving to the next step. Mark `[x]` in this -file as part of the same commit. +Each `- [ ]` step is one atomic commit. Per §Commits, stage only the +files the step names, with explicit paths, and commit locally with the +step's `Commit:` message **before** moving to the next step. Mark `[x]` +in this file as part of the same commit. - [x] **P1.1 — cctbx extraction to a complete setting table.** Write the - first part of `tmp/space-groups/helper-tools/generate_space_groups.py`: - in a throwaway env with `cctbx` installed, enumerate all 230 groups × - standard settings via sgtbx, emit the available symmetry-core metadata and - cctbx Wyckoff/orbit candidates into the in-memory record list keyed by - `(IT_number, IT_coordinate_system_code)`. Keep coordinates/operators as - strings (JSON-native). Do not wire a routine pixi task. - Commit: `Add cctbx-based space-group table extraction` - -- [x] **P1.2 — Multi-source cross-check + disagreement report.** Extend the - generator to merge cryspy `wyckoff.dat` Wyckoff-facing values with cctbx - setting metadata, then compare against gemmi (`spacegroup_table()` - settings/ops + orbit-closure), parsed Avogadro/SgInfo data, and the RASPA - CSV. Where ≥2 machine sources disagree on a value, write a report record - `{case, per-source values, IT: , Override: }` to the local comparison folder. - Consume the ADR companion overrides file if present. - P1.3 command: + first part of + `tmp/space-groups/helper-tools/generate_space_groups.py`: in a + throwaway env with `cctbx` installed, enumerate all 230 groups × + standard settings via sgtbx, emit the available symmetry-core + metadata and cctbx Wyckoff/orbit candidates into the in-memory + record list keyed by `(IT_number, IT_coordinate_system_code)`. + Keep coordinates/operators as strings (JSON-native). Do not wire a + routine pixi task. Commit: + `Add cctbx-based space-group table extraction` + +- [x] **P1.2 — Multi-source cross-check + disagreement report.** Extend + the generator to merge cryspy `wyckoff.dat` Wyckoff-facing values + with cctbx setting metadata, then compare against gemmi + (`spacegroup_table()` settings/ops + orbit-closure), parsed + Avogadro/SgInfo data, and the RASPA CSV. Where ≥2 machine sources + disagree on a value, write a report record + `{case, per-source values, IT: , Override: }` + to the local comparison folder. Consume the ADR companion + overrides file if present. P1.3 command: + ```bash pixi exec --spec cctbx --spec gemmi --spec sympy --spec pyyaml \ python tmp/space-groups/helper-tools/generate_space_groups.py \ --write-comparison-folder tmp/space-groups/extracted-comparison \ --print-summary ``` + Commit: `Add multi-source cross-check and disagreement report` -- [x] **P1.3 — First generation run + commit the report.** Run the generator - (cctbx temp-installed) with no overrides to produce the initial local - disagreement report. Do not commit the local comparison artifacts or a - database file yet. - Commit: `Generate initial space-group disagreement report` - -- [x] **P1.3a — Localize one-time curation artifacts.** Move the generator - and comparison outputs fully into ignored `tmp/space-groups/`; remove the - previously tracked generator and report artifacts from the branch. Update - the ADR and plan to record that the generator helper is local curation - tooling and that the final provenance records its SHA-256 instead of a - commit hash. - Commit: `Localize space-group curation artifacts` - -- [x] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` **stops - here**. The maintainer inspects the report, consults International Tables - for flagged cases, and **always** produces a checked-in - `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: - a list of curated records (each with rationale) when there were - disagreements, or — if the report was empty because all machine sources - agreed — the same file containing only an explanatory header comment and - an empty list. Either way there is a concrete file to stage, so the - per-step commit rule holds. The agent resumes at P1.5 only after the - maintainer confirms. - Commit (maintainer, or agent on resume): `Add curated space-group overrides` +- [x] **P1.3 — First generation run + commit the report.** Run the + generator (cctbx temp-installed) with no overrides to produce the + initial local disagreement report. Do not commit the local + comparison artifacts or a database file yet. Commit: + `Generate initial space-group disagreement report` + +- [x] **P1.3a — Localize one-time curation artifacts.** Move the + generator and comparison outputs fully into ignored + `tmp/space-groups/`; remove the previously tracked generator and + report artifacts from the branch. Update the ADR and plan to + record that the generator helper is local curation tooling and + that the final provenance records its SHA-256 instead of a commit + hash. Commit: `Localize space-group curation artifacts` + +- [x] **P1.4 — MAINTAINER CURATION GATE (manual).** `/draft-impl-1` + **stops here**. The maintainer inspects the report, consults + International Tables for flagged cases, and **always** produces a + checked-in + `docs/dev/adrs/suggestions/space-group-database/space_groups_overrides.yaml`: + a list of curated records (each with rationale) when there were + disagreements, or — if the report was empty because all machine + sources agreed — the same file containing only an explanatory + header comment and an empty list. Either way there is a concrete + file to stage, so the per-step commit rule holds. The agent + resumes at P1.5 only after the maintainer confirms. Commit + (maintainer, or agent on resume): + `Add curated space-group overrides` - [x] **P1.5 — Final generation + provenance.** Re-run the generator - consuming the overrides to emit - `src/easydiffraction/crystallography/space_groups.json.gz`. Fill in the - ADR's *Build Provenance* section with the exact versions (cctbx channel/ - version/build/install command, Python/platform, gemmi/cryspy versions + - `wyckoff.dat` SHA-256, gathered-input origins+SHA-256, generator helper - SHA-256 + command, output SHA-256). - Commit: `Generate complete space_groups.json.gz with recorded provenance` + consuming the overrides to emit + `src/easydiffraction/crystallography/space_groups.json.gz`. Fill + in the ADR's _Build Provenance_ section with the exact versions + (cctbx channel/ version/build/install command, Python/platform, + gemmi/cryspy versions + `wyckoff.dat` SHA-256, gathered-input + origins+SHA-256, generator helper SHA-256 + command, output + SHA-256). Commit: + `Generate complete space_groups.json.gz with recorded provenance` - [x] **P1.6 — Rewrite loader, drop pickle.** Rewrite - `src/easydiffraction/crystallography/space_groups.py` to read - `space_groups.json.gz` and rebuild the `(IT_number, - IT_coordinate_system_code)`-keyed `SPACE_GROUPS` dict; remove - `_RestrictedUnpickler` and the `pickle` import. `git rm` the old - `space_groups.pkl.gz`. - Commit: `Load space groups from JSON and drop restricted unpickler` + `src/easydiffraction/crystallography/space_groups.py` to read + `space_groups.json.gz` and rebuild the + `(IT_number, IT_coordinate_system_code)`-keyed `SPACE_GROUPS` + dict; remove `_RestrictedUnpickler` and the `pickle` import. + `git rm` the old `space_groups.pkl.gz`. Commit: + `Load space groups from JSON and drop restricted unpickler` -- [x] **P1.7 — Phase 1 review gate.** No code. Mark this `[x]`, commit the - checklist update alone, and hand off to `/review-impl-1`. - Commit: `Reach Phase 1 review gate` +- [x] **P1.7 — Phase 1 review gate.** No code. Mark this `[x]`, commit + the checklist update alone, and hand off to `/review-impl-1`. + Commit: `Reach Phase 1 review gate` ## Phase 2 — Verification -Add/update tests, then run the checks below. Stop after Phase 1 for review -before starting Phase 2. - -Tests to add/update (in -`tests/unit/easydiffraction/crystallography/`, mirroring source): - -- update `test_space_groups.py` / `test_space_groups_coverage.py` for the - JSON loader (no pickle); -- **presence**: all 230 groups + standard settings load (regression vs the - current 42-group / 18-setting gap); -- **query surface (parity with today, no new index)**: every standard-setting - `(IT_number, IT_coordinate_system_code)` entry loads from the DB, every - coordinate-system code currently exposed by cryspy's - `get_it_coordinate_system_codes_by_it_number` resolves in `SPACE_GROUPS`, - and for each group the *existing* cryspy-backed +Add/update tests, then run the checks below. Stop after Phase 1 for +review before starting Phase 2. + +Tests to add/update (in `tests/unit/easydiffraction/crystallography/`, +mirroring source): + +- update `test_space_groups.py` / `test_space_groups_coverage.py` for + the JSON loader (no pickle); +- **presence**: all 230 groups + standard settings load (regression vs + the current 42-group / 18-setting gap); +- **query surface (parity with today, no new index)**: every + standard-setting `(IT_number, IT_coordinate_system_code)` entry loads + from the DB, every coordinate-system code currently exposed by + cryspy's `get_it_coordinate_system_codes_by_it_number` resolves in + `SPACE_GROUPS`, and for each group the _existing_ cryspy-backed `get_it_number_by_name_hm_short` resolution still returns an IT number - that is present in the DB. This verifies "at least as queryable as today" - against the loaded dict and the unchanged H-M path; a database-derived H-M - index is **not** added here (it stays Deferred Work in the ADR); -- **spot-checks vs International Tables** for P4, P3, P6, Pm-3, a monoclinic - with cell choices, and an origin-choice group; + that is present in the DB. This verifies "at least as queryable as + today" against the loaded dict and the unchanged H-M path; a + database-derived H-M index is **not** added here (it stays Deferred + Work in the ADR); +- **spot-checks vs International Tables** for P4, P3, P6, Pm-3, a + monoclinic with cell choices, and an origin-choice group; - **packaging**: a small helper `tools/check_packaged_db.py` imports `easydiffraction.crystallography.space_groups` and asserts the loaded - `SPACE_GROUPS` covers 230 groups plus the public cryspy coordinate-code - alias surface; it is run against an **installed wheel** (not the source - tree) by the packaging command below, catching package-data omission for - the renamed `.json.gz`. + `SPACE_GROUPS` covers 230 groups plus the public cryspy + coordinate-code alias surface; it is run against an **installed + wheel** (not the source tree) by the packaging command below, catching + package-data omission for the renamed `.json.gz`. Verification commands (zsh-safe log capture where output is needed): @@ -224,8 +241,9 @@ pixi run integration-tests > /tmp/easydiffraction-integration.log 2>&1; integrat pixi run script-tests > /tmp/easydiffraction-script.log 2>&1; script_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-script.log; exit $script_tests_exit_code ``` -Packaging regression — build a wheel, install it into a throwaway env, and -import from outside the source tree so the *installed* package is exercised: +Packaging regression — build a wheel, install it into a throwaway env, +and import from outside the source tree so the _installed_ package is +exercised: ```bash pixi run dist-build > /tmp/easydiffraction-build.log 2>&1; build_exit_code=$?; tail -n 50 /tmp/easydiffraction-build.log; [ "$build_exit_code" -eq 0 ] || exit "$build_exit_code" @@ -241,15 +259,15 @@ If this shows `.json.gz` is not shipped, add a hatch **Title:** Complete the bundled space-group database (all 230 groups) -**Description:** EasyDiffraction's bundled space-group table was missing 42 -common space groups entirely — including P4, P3, P6, and Pm-3 — plus many -alternative monoclinic settings, so symmetry constraints and Wyckoff -information silently did nothing for structures in those groups. This change -rebuilds the database from curated cryspy and cctbx/sgtbx source data, -covering all 230 groups, their standard settings, and every public -coordinate-code alias with full symmetry information. The seed data is -cross-checked against several independent references and keeps flagged rows -visible for later International Tables verification. The data now ships as -transparent, inspectable JSON instead of an opaque binary pickle. Existing -projects load unchanged; structures in the previously-missing groups now get -correct symmetry handling. +**Description:** EasyDiffraction's bundled space-group table was missing +42 common space groups entirely — including P4, P3, P6, and Pm-3 — plus +many alternative monoclinic settings, so symmetry constraints and +Wyckoff information silently did nothing for structures in those groups. +This change rebuilds the database from curated cryspy and cctbx/sgtbx +source data, covering all 230 groups, their standard settings, and every +public coordinate-code alias with full symmetry information. The seed +data is cross-checked against several independent references and keeps +flagged rows visible for later International Tables verification. The +data now ships as transparent, inspectable JSON instead of an opaque +binary pickle. Existing projects load unchanged; structures in the +previously-missing groups now get correct symmetry handling. diff --git a/src/easydiffraction/crystallography/space_groups.json.gz b/src/easydiffraction/crystallography/space_groups.json.gz index 78d0db292abd674896778bdf7c70b7e71fb495bf..75d4f80ce725ad001c05e8a07fa6a6604ab31a1c 100644 GIT binary patch delta 6843 zcma*pWmHw`z6Nk4Bm|TWrMsI&r!+2*?gkO*?kO!L-6bF_kp}5*kX|4i(%lOd&1Ijn z&$)NsJH|bG{JuQ%|Gw{h-Z4MTgJ9IT1k|S#k!WbVQ2|eDo<1=z2NsfF*2Qu9=0F?| zG;zZ%k12&`LH&m0CU7a}j7x;o_X|bnL^)lAQ0!u~I?~tuwpxP>96DU&j^1Soe+1*h zg*wg>=S^YlfX|B6_R>^$SUb$-*RMiX;!A^EOf2@=Pag;Q*W^!ElCDNHDai;cDQtEe zm=1*^*5HzDh@7R%O^_<+#cYhv-}xpP%!KMB93<&Kw^*(j!DRf4jm|888?b zbLb(7aYh}!it6~XoBgy@nMj)Wcb|3 z@3D-_F0_Yo)5TX@Zl=XyzCu(k+iBvav-fX%7bNbl5MT%@+*I618DXf{qRdX9{?gKF1fIWGiwGN<`f$i<3VdP{@H*-fKtrL3>9Q7Ir19a-*6Y$-k7D45uPo4*I~!uxj( z&NZx4?Z5vX;E!z{VI4&F#JtKw z^|5+>5c=)LbBM^}ImeGA)tiH7cam{+NZ)|u=N=p+Z~EVVVV7KN^cl8!xqBwJge{TY 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zZ384#5OO&6`*q(PSyr0@ZPYcDhMZXA7y`Qfm~JOgkL<6n&4+Y9{YY?? ziYy$gS`uj3RtO)CP!wr;ifVlJa(RE+2VACeaxW=}n-Z~3I4r@@5Bi#BqzCM1TFK?v pJnxh{2R(2;(s1&Now+V`fdzmwC=n6SpFgBTsq^u@(oH->{{`pmaF+l8 From fb132d31e7e8b44afa22e3d3e53e8a5fa71b0e48 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 10:00:04 +0200 Subject: [PATCH 17/24] Apply prettier formatting to space-group-database ADR --- .../adrs/suggestions/space-group-database.md | 20 +++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index a6dad1d26..caf23447f 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -124,8 +124,8 @@ is **at least as queryable as today**, by both IT number + coordinate-system code and by Hermann-Mauguin symbol. The generated database therefore includes 816 records: 530 cctbx-tabulated settings, 226 cryspy reference-settings aliases, and 60 runtime coordinate-code -aliases, so every coordinate code the `SpaceGroup` category can produce — -i.e. every `get_it_coordinate_system_codes_by_it_number` value — is a +aliases, so every coordinate code the `SpaceGroup` category can produce +— i.e. every `get_it_coordinate_system_codes_by_it_number` value — is a valid `SPACE_GROUPS` key. ### 2. JSON storage removes the unpickle workaround @@ -470,14 +470,14 @@ settings. The Phase 1 database adds 226 reference-settings alias records and a further 60 runtime coordinate-code aliases — the redundant cell-choice-2/3 codes for the five primitive monoclinic groups IT 3/4/6/10/11, which cryspy's runtime -`get_it_coordinate_system_codes_by_it_number` exposes and which copy cell -choice 1 verbatim — producing 816 records total, so every coordinate code -the `SpaceGroup` category can return resolves. Reference-settings alias -records are generated from cctbx by parsing the cryspy Hermann-Mauguin -alias where cctbx accepts it; otherwise they copy the closest same-IT -cctbx setting and carry the cryspy alias name. Detailed value verification -for those alias records remains part of the deferred International Tables -audit. +`get_it_coordinate_system_codes_by_it_number` exposes and which copy +cell choice 1 verbatim — producing 816 records total, so every +coordinate code the `SpaceGroup` category can return resolves. +Reference-settings alias records are generated from cctbx by parsing the +cryspy Hermann-Mauguin alias where cctbx accepts it; otherwise they copy +the closest same-IT cctbx setting and carry the cryspy alias name. +Detailed value verification for those alias records remains part of the +deferred International Tables audit. ## Open Questions From d077d44b84282f79bc2f7c1a1844608e0c90aee9 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 10:15:07 +0200 Subject: [PATCH 18/24] Make packaging check inspect the wheel directly --- .../adrs/suggestions/space-group-database.md | 11 +-- docs/dev/plans/space-group-database.md | 36 +++++----- tools/check_packaged_db.py | 68 ++++++++++++++----- 3 files changed, 76 insertions(+), 39 deletions(-) diff --git a/docs/dev/adrs/suggestions/space-group-database.md b/docs/dev/adrs/suggestions/space-group-database.md index caf23447f..cc1cf3566 100644 --- a/docs/dev/adrs/suggestions/space-group-database.md +++ b/docs/dev/adrs/suggestions/space-group-database.md @@ -379,11 +379,12 @@ and the documented decisions in sync. and an origin-choice group. - The disagreement report is itself a verification artifact, reviewed by the maintainer before the database is accepted. -- A packaging regression check builds or installs the wheel and confirms - `easydiffraction.crystallography.space_groups` imports and loads the - renamed `space_groups.json.gz` — catching missing package-data - inclusion for the new file, not just source-tree correctness. (The - packaging config must ship `*.json.gz` in place of `*.pkl.gz`.) +- A packaging regression check builds the wheel and inspects it directly + (`tools/check_packaged_db.py`), confirming the renamed + `space_groups.json.gz` is shipped as package data, the obsolete + `.pkl.gz` is gone, and the archive covers all 230 groups — catching + missing package-data inclusion without coupling to the package's full + runtime dependency tree. - Per the document-review rule, this ADR was written without running tests, linters, or build commands. diff --git a/docs/dev/plans/space-group-database.md b/docs/dev/plans/space-group-database.md index c2f4e7661..9710b0561 100644 --- a/docs/dev/plans/space-group-database.md +++ b/docs/dev/plans/space-group-database.md @@ -100,10 +100,12 @@ this plan delivers the complete data; that feature delivers the (read JSON, reconstruct dict, drop `_RestrictedUnpickler` + `pickle`). - `docs/dev/adrs/suggestions/space-group-database.md` — fill in _Build Provenance_ with recorded versions. -- `tools/check_packaged_db.py` — **new** tiny helper that imports the - installed package and asserts the loaded `SPACE_GROUPS` covers 230 - groups plus the public cryspy coordinate-code alias surface (used by - the Phase 2 packaging regression). +- `tools/check_packaged_db.py` — **new** helper that inspects a built + wheel (independent of the package's dependency tree): it reads + `space_groups.json.gz` straight from the wheel and asserts the data + ships, the obsolete `.pkl.gz` is gone, and all 230 groups plus the + cryspy coordinate-code alias surface are present (used by the Phase 2 + packaging regression). - `pyproject.toml` — **only if** the Phase 2 packaging test shows the `.json.gz` is not shipped (add a hatch `artifacts`/`force-include` entry). @@ -224,12 +226,13 @@ mirroring source): Work in the ADR); - **spot-checks vs International Tables** for P4, P3, P6, Pm-3, a monoclinic with cell choices, and an origin-choice group; -- **packaging**: a small helper `tools/check_packaged_db.py` imports - `easydiffraction.crystallography.space_groups` and asserts the loaded - `SPACE_GROUPS` covers 230 groups plus the public cryspy - coordinate-code alias surface; it is run against an **installed - wheel** (not the source tree) by the packaging command below, catching - package-data omission for the renamed `.json.gz`. +- **packaging**: `tools/check_packaged_db.py` opens the built **wheel** + and reads `space_groups.json.gz` directly from it (no install, so the + check is independent of the package's dependency tree), asserting the + data ships, the obsolete `.pkl.gz` is absent, and all 230 groups plus + the cryspy coordinate-code alias surface are present. This catches + package-data omission for the renamed `.json.gz` regardless of + unrelated runtime-import issues. Verification commands (zsh-safe log capture where output is needed): @@ -241,15 +244,14 @@ pixi run integration-tests > /tmp/easydiffraction-integration.log 2>&1; integrat pixi run script-tests > /tmp/easydiffraction-script.log 2>&1; script_tests_exit_code=$?; tail -n 200 /tmp/easydiffraction-script.log; exit $script_tests_exit_code ``` -Packaging regression — build a wheel, install it into a throwaway env, -and import from outside the source tree so the _installed_ package is -exercised: +Packaging regression — build the wheel and inspect it directly (no +install, so the check does not depend on the package's full runtime +dependency tree): ```bash -pixi run dist-build > /tmp/easydiffraction-build.log 2>&1; build_exit_code=$?; tail -n 50 /tmp/easydiffraction-build.log; [ "$build_exit_code" -eq 0 ] || exit "$build_exit_code" -python -m venv /tmp/ed-pkg-check -/tmp/ed-pkg-check/bin/pip install dist/*.whl > /tmp/easydiffraction-pkg.log 2>&1; pkg_install_exit_code=$?; tail -n 50 /tmp/easydiffraction-pkg.log; [ "$pkg_install_exit_code" -eq 0 ] || exit "$pkg_install_exit_code" -( cd /tmp && /tmp/ed-pkg-check/bin/python "$OLDPWD/tools/check_packaged_db.py" ); pkg_check_exit_code=$?; [ "$pkg_check_exit_code" -eq 0 ] || exit "$pkg_check_exit_code"; echo "packaging check OK" +rm -rf dist +pixi run dist-build > /tmp/easydiffraction-build.log 2>&1; build_exit_code=$?; tail -n 8 /tmp/easydiffraction-build.log; [ "$build_exit_code" -eq 0 ] || exit "$build_exit_code" +python tools/check_packaged_db.py dist/*.whl; pkg_check_exit_code=$?; [ "$pkg_check_exit_code" -eq 0 ] || exit "$pkg_check_exit_code" ``` If this shows `.json.gz` is not shipped, add a hatch diff --git a/tools/check_packaged_db.py b/tools/check_packaged_db.py index 02b1c1988..703517b38 100644 --- a/tools/check_packaged_db.py +++ b/tools/check_packaged_db.py @@ -1,29 +1,63 @@ # SPDX-FileCopyrightText: 2025 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -"""Packaging regression check for the bundled space-group database. +"""Packaging regression for the bundled space-group database. -Run against an *installed* wheel (not the source tree) to confirm the -renamed ``space_groups.json.gz`` is shipped as package data and loads. Exits -non-zero on any problem so a packaging regression fails the calling command. +Inspects a built wheel (not an installed package) so the check is independent +of the project's full dependency tree: it opens the wheel, reads +``space_groups.json.gz`` straight from it, and asserts the data is shipped as +package data, that the obsolete ``space_groups.pkl.gz`` is gone, and that the +archive covers all 230 IT groups plus the cryspy coordinate-code alias surface. +Exits non-zero on any problem so a packaging regression fails the caller. + +Usage: ``python tools/check_packaged_db.py [path/to/wheel]`` (defaults to the +newest wheel in ``dist/``). """ from __future__ import annotations +import gzip +import json import sys +import zipfile +from pathlib import Path + +_DATA_MEMBER = 'easydiffraction/crystallography/space_groups.json.gz' +_OBSOLETE_MEMBER = 'easydiffraction/crystallography/space_groups.pkl.gz' +_REQUIRED_KEYS = [(14, '-b1'), (3, '-a1'), (1, None)] + + +def _wheel_path(argv: list[str]) -> Path: + if len(argv) > 1: + return Path(argv[1]) + wheels = sorted(Path('dist').glob('*.whl')) + if not wheels: + sys.exit('no wheel found in dist/; build one with `pixi run dist-build`') + return wheels[-1] + + +def main(argv: list[str]) -> None: + wheel = _wheel_path(argv) + with zipfile.ZipFile(wheel) as archive: + members = set(archive.namelist()) + if _DATA_MEMBER not in members: + sys.exit(f'{wheel.name} does not ship {_DATA_MEMBER}') + if _OBSOLETE_MEMBER in members: + sys.exit(f'{wheel.name} still ships obsolete {_OBSOLETE_MEMBER}') + records = json.loads(gzip.decompress(archive.read(_DATA_MEMBER)).decode('utf-8')) -from easydiffraction.crystallography.space_groups import SPACE_GROUPS + keys = {(record['IT_number'], record['IT_coordinate_system_code']) for record in records} + missing_groups = sorted(set(range(1, 231)) - {key[0] for key in keys}) + if missing_groups: + sys.exit(f'packaged database missing IT numbers: {missing_groups}') + missing_keys = [key for key in _REQUIRED_KEYS if key not in keys] + if missing_keys: + sys.exit(f'packaged database missing expected keys: {missing_keys}') -it_numbers = {key[0] for key in SPACE_GROUPS} -missing = sorted(set(range(1, 231)) - it_numbers) -if missing: - sys.exit(f'space_groups.json.gz is missing IT numbers: {missing}') + print( + f'packaged DB OK in {wheel.name}: ' + f'{len({key[0] for key in keys})} IT groups, {len(records)} settings' + ) -# The alias-expanded surface must ship too (regression for the monoclinic -# negative-direction aliases and the triclinic no-setting keys). -for expected_key in [(14, '-b1'), (3, '-a1'), (1, None)]: - if expected_key not in SPACE_GROUPS: - sys.exit(f'space_groups.json.gz is missing expected key: {expected_key}') -print( - f'packaged DB OK: {len(it_numbers)} IT groups, {len(SPACE_GROUPS)} settings' -) +if __name__ == '__main__': + main(sys.argv) From 39eab3696cb3ddad5624754d0149ed897b222011 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 10:34:51 +0200 Subject: [PATCH 19/24] Unify Plotly tooltip styling and fix white Bragg hover --- .../display/plotters/plotly.py | 195 +++++++++++++++--- 1 file changed, 163 insertions(+), 32 deletions(-) diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 875b6ae55..37e6d2241 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -100,6 +100,14 @@ AXIS_TITLE_FONT_SIZE = 12 X_AXIS_TICK_LABEL_STANDOFF = 5 Y_AXIS_TICK_LABEL_STANDOFF = 6 +HOVER_LABEL_FONT_SIZE = 12 +# Plotly exposes no hover-label padding, so a non-breaking space is baked +# into each template line to hold the text off the left and right frame. +# Vertical spacing is left to Plotly's own ~3px line box: a blank spacer +# line reserves a full content-line height, which inflates the bottom +# margin and cannot be tuned, so a single space keeps all four margins +# small and even. +HOVER_HORIZONTAL_PAD = '\u00a0' PREDICTIVE_BAND_COLOR = 'rgba(214, 39, 40, 0.14)' PREDICTIVE_BAND_EDGE_COLOR = 'rgba(214, 39, 40, 0.45)' PREDICTIVE_DRAW_COLOR = 'rgba(140, 140, 140, 0.18)' @@ -322,6 +330,50 @@ def _legend_background_color(cls) -> str: """Return a half-transparent legend background color.""" return cls._theme_colors().legend_background + @classmethod + def _hover_label_style( + cls, + theme_colors: DisplayThemeColors | None = None, + ) -> dict: + """ + Return the shared hover-label style for every Plotly figure. + + This is the single source of truth for tooltip framing. The + border matches the Axes-rectangle (axis-frame) color and the + background follows the active theme. Per-line text colors live + in each trace's hover template, not here. + + Parameters + ---------- + theme_colors : DisplayThemeColors | None, default=None + Explicit theme colors; the active theme is used when + omitted. + + Returns + ------- + dict + A Plotly ``hoverlabel`` style dictionary. + """ + colors = theme_colors if theme_colors is not None else cls._theme_colors() + return { + 'bgcolor': colors.hover_background, + 'bordercolor': colors.axis_frame, + 'font': {'color': colors.foreground, 'size': HOVER_LABEL_FONT_SIZE}, + 'align': 'left', + } + + @classmethod + def _apply_hover_label_style( + cls, + fig: object, + *, + theme_colors: DisplayThemeColors | None = None, + ) -> None: + """Apply the shared hover-label style to a Plotly figure.""" + update_layout = getattr(fig, 'update_layout', None) + if callable(update_layout): + update_layout(hoverlabel=cls._hover_label_style(theme_colors)) + @staticmethod def _background_color_for_template(template: str) -> str | None: theme_colors = display_theme_colors_for_template(template) @@ -554,8 +606,9 @@ def _get_correlation_label_trace( showlegend=False, ) - @staticmethod + @classmethod def _get_powder_trace( + cls, x: object, y: object, label: str, @@ -623,10 +676,50 @@ def _get_powder_trace( hovertemplate=( hovertemplate if hovertemplate is not None - else f'{name}
x: %{{x}}
y: %{{y}}' + else cls._format_hover_lines([ + cls._hover_color_span(name, color), + cls._hover_color_span('x: %{x}', color), + cls._hover_color_span('y: %{y}', color), + ]) ), ) + @staticmethod + def _hover_text_color(color: str) -> str: + """Return a span-safe CSS color (no internal whitespace).""" + return color.replace(' ', '') + + @classmethod + def _hover_color_span(cls, text: str, color: str) -> str: + """Wrap hover text in a span colored to match a trace.""" + return f'{text}' + + @classmethod + def _format_hover_lines( + cls, + lines: list[str], + *, + extra: str = '', + ) -> str: + """ + Join hover lines with the padding shared by every tooltip. + + Parameters + ---------- + lines : list[str] + Per-line hover content, already colored where needed. + extra : str, default='' + Trailing Plotly hover directive (the secondary box). + + Returns + ------- + str + A hover-template body padded left and right; top and bottom + spacing is supplied by Plotly's own line box. + """ + padded = [f'{HOVER_HORIZONTAL_PAD}{line}{HOVER_HORIZONTAL_PAD}' for line in lines] + return '
'.join(padded) + extra + @staticmethod def _powder_meas_vs_calc_hover_data(plot_spec: PowderMeasVsCalcSpec) -> np.ndarray: """Return shared hover values for composite powder traces.""" @@ -649,29 +742,54 @@ def _powder_meas_vs_calc_hover_data(plot_spec: PowderMeasVsCalcSpec) -> np.ndarr residual_values, )) - @staticmethod - def _powder_meas_vs_calc_hover_template(plot_spec: PowderMeasVsCalcSpec) -> str: + @classmethod + def _powder_meas_vs_calc_hover_template( + cls, + plot_spec: PowderMeasVsCalcSpec, + ) -> str: """ Return a shared hover template for composite powder traces. + + Each line is colored to match its curve and padded away from the + tooltip frame through the shared hover formatter. """ calc_label = plot_spec.y_calc_name or 'Icalc' if plot_spec.y_bkg is None: - return ( - 'x: %{x:,.2f}
' - 'Imeas: %{customdata[0]:,.2f}
' - f'{calc_label}: %{{customdata[1]:,.2f}}
' - f'Imeas - {calc_label}: %{{customdata[2]:,.2f}}' - '' - ) + return cls._format_hover_lines([ + 'x: %{x:,.2f}', + cls._hover_color_span( + 'Imeas: %{customdata[0]:,.2f}', + DEFAULT_COLORS['meas'], + ), + cls._hover_color_span( + f'{calc_label}: %{{customdata[1]:,.2f}}', + DEFAULT_COLORS['calc'], + ), + cls._hover_color_span( + f'Imeas - {calc_label}: %{{customdata[2]:,.2f}}', + DEFAULT_COLORS['resid'], + ), + ]) - return ( - 'x: %{x:,.2f}
' - 'Imeas: %{customdata[0]:,.2f}
' - 'Ibkg: %{customdata[1]:,.2f}
' - f'{calc_label}: %{{customdata[2]:,.2f}}
' - f'Imeas - {calc_label}: %{{customdata[3]:,.2f}}' - '' - ) + return cls._format_hover_lines([ + 'x: %{x:,.2f}', + cls._hover_color_span( + 'Imeas: %{customdata[0]:,.2f}', + DEFAULT_COLORS['meas'], + ), + cls._hover_color_span( + 'Ibkg: %{customdata[1]:,.2f}', + DEFAULT_COLORS['bkg'], + ), + cls._hover_color_span( + f'{calc_label}: %{{customdata[2]:,.2f}}', + DEFAULT_COLORS['calc'], + ), + cls._hover_color_span( + f'Imeas - {calc_label}: %{{customdata[3]:,.2f}}', + DEFAULT_COLORS['resid'], + ), + ]) @staticmethod def _get_single_crystal_trace( @@ -1196,6 +1314,7 @@ def _theme_sync_post_script() -> str: 'legend.bgcolor': colors.legend, 'legend.font.color': colors.foreground, 'hoverlabel.bgcolor': colors.hoverBackground, + 'hoverlabel.bordercolor': colors.axisFrame, 'hoverlabel.font.color': colors.foreground, }; @@ -1547,6 +1666,7 @@ def _show_figure( """ config = self._get_config() self._apply_background_color(fig) + self._apply_hover_label_style(fig) if in_pycharm() or display is None or HTML is None: fig.show(config=config) @@ -1616,6 +1736,12 @@ def serialize_html( if legend_bgcolor is not None: fig.update_layout(legend={'bgcolor': legend_bgcolor}) cls._apply_background_color(fig, background_color=background_color) + hover_theme_colors = ( + display_theme_colors_for_template(force_template) + if force_template is not None + else None + ) + cls._apply_hover_label_style(fig, theme_colors=hover_theme_colors) html_fig = pio.to_html( fig, include_plotlyjs=include_plotlyjs, @@ -1810,14 +1936,20 @@ def _add_excluded_region_vrects( add_kwargs['col'] = col fig.add_vrect(**add_kwargs) - @staticmethod + @classmethod def _get_bragg_tick_trace( + cls, tick_set: BraggTickSet, row_y: float, color: str, ) -> object: """ Create a hover-capable Bragg tick trace for one linked phase. + + Only the Miller-index line is colored to match the phase tick + marker; the phase name and x line use the default tooltip text + color, and all lines share the padding and themed frame used by + every other tooltip. """ y = np.full(tick_set.x.shape, row_y, dtype=float) hover_text = [] @@ -1825,14 +1957,17 @@ def _get_bragg_tick_trace( index_h = int(tick_set.h[idx]) index_k = int(tick_set.k[idx]) index_l = int(tick_set.ell[idx]) - hover_text.append( - f'{tick_set.phase_id}
' - f'x: {float(x_value):,.2f}
' - f'Miller indices: ({index_h} {index_k} {index_l})
' - # f'F²cal:{float(tick_set.f_squared_calc[idx]):.6g}
' - # f'Fcalc:{float(tick_set.f_calc[idx]):.6g}' - '' - ) + lines = [ + tick_set.phase_id, + f'x: {float(x_value):,.2f}', + cls._hover_color_span( + f'Miller indices: ({index_h} {index_k} {index_l})', + color, + ), + # f'F²cal: {float(tick_set.f_squared_calc[idx]):.6g}', + # f'Fcalc: {float(tick_set.f_calc[idx]):.6g}', + ] + hover_text.append(cls._format_hover_lines(lines)) return go.Scatter( x=tick_set.x, @@ -1846,10 +1981,6 @@ def _get_bragg_tick_trace( }, name=f'Bragg peaks: {tick_set.phase_id}', text=hover_text, - hoverlabel={ - 'font': {'color': 'white'}, - 'bordercolor': 'white', - }, hovertemplate='%{text}', ) From 50cef0f93eff869f702388ca271309923dd24d92 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 10:51:39 +0200 Subject: [PATCH 20/24] Guard optional IPython import in table backend base --- src/easydiffraction/display/tablers/base.py | 9 +++++++-- .../unit/easydiffraction/display/tablers/test_base.py | 11 +++++++++++ 2 files changed, 18 insertions(+), 2 deletions(-) diff --git a/src/easydiffraction/display/tablers/base.py b/src/easydiffraction/display/tablers/base.py index decb2282f..36b642b09 100644 --- a/src/easydiffraction/display/tablers/base.py +++ b/src/easydiffraction/display/tablers/base.py @@ -12,7 +12,10 @@ from abc import ABC from abc import abstractmethod -from IPython import get_ipython +try: + from IPython import get_ipython +except ImportError: # IPython is an optional display dependency + get_ipython = None from rich.color import Color from easydiffraction.display.theme import DARK_AXIS_FRAME_COLOR @@ -63,7 +66,9 @@ def _is_dark_theme() -> bool: default = True in_jupyter = ( - get_ipython() is not None and get_ipython().__class__.__name__ == 'ZMQInteractiveShell' + get_ipython is not None + and get_ipython() is not None + and get_ipython().__class__.__name__ == 'ZMQInteractiveShell' ) if not in_jupyter: diff --git a/tests/unit/easydiffraction/display/tablers/test_base.py b/tests/unit/easydiffraction/display/tablers/test_base.py index 2402a6bb9..d5ddcf68b 100644 --- a/tests/unit/easydiffraction/display/tablers/test_base.py +++ b/tests/unit/easydiffraction/display/tablers/test_base.py @@ -40,6 +40,17 @@ def test_is_dark_theme_outside_jupyter(self): # Outside Jupyter, default is True assert backend._is_dark_theme() is True + def test_is_dark_theme_without_ipython_installed(self, monkeypatch): + # Regression: base.py must tolerate IPython being absent (it is an + # optional display dependency, guarded at import). Without the guard + # `import easydiffraction` fails in a clean install. + import easydiffraction.display.tablers.base as base_module + from easydiffraction.display.tablers.rich import RichTableBackend + + monkeypatch.setattr(base_module, 'get_ipython', None) + backend = RichTableBackend() + assert backend._is_dark_theme() is True + def test_rich_border_color_property(self): from easydiffraction.display.tablers.rich import RichTableBackend From 0da38c13f32b0c851ef8a507b71abffc033649a0 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 13:13:20 +0200 Subject: [PATCH 21/24] Pin space-group record count in tests and wheel check --- .../crystallography/test_space_groups.py | 13 +++++++++++++ tools/check_packaged_db.py | 6 ++++++ 2 files changed, 19 insertions(+) diff --git a/tests/unit/easydiffraction/crystallography/test_space_groups.py b/tests/unit/easydiffraction/crystallography/test_space_groups.py index a662c164a..37eab7235 100644 --- a/tests/unit/easydiffraction/crystallography/test_space_groups.py +++ b/tests/unit/easydiffraction/crystallography/test_space_groups.py @@ -20,6 +20,10 @@ } _EXPECTED_WYCKOFF_KEYS = {'multiplicity', 'site_symmetry', 'coords_xyz'} +# Accepted seed: 530 cctbx settings + 226 reference-settings aliases + 60 +# runtime coordinate-code aliases. A deliberate regeneration updates this. +_EXPECTED_RECORD_COUNT = 816 + def test_module_import(): import easydiffraction.crystallography.space_groups as MUT @@ -42,6 +46,15 @@ def test_all_230_groups_present(): assert it_numbers == set(range(1, 231)) +def test_record_count_matches_accepted_seed(): + """The loaded table keeps its full setting/alias surface (no silent loss). + + SPACE_GROUPS is keyed by ``(IT_number, IT_coordinate_system_code)``, so this + also pins the number of unique setting keys. + """ + assert len(SPACE_GROUPS) == _EXPECTED_RECORD_COUNT + + def test_triclinic_groups_keep_none_coordinate_code(): """Triclinic P1/P-1 keep the ``None`` coordinate-system-code key.""" assert (1, None) in SPACE_GROUPS diff --git a/tools/check_packaged_db.py b/tools/check_packaged_db.py index 703517b38..d0bac73bd 100644 --- a/tools/check_packaged_db.py +++ b/tools/check_packaged_db.py @@ -24,6 +24,8 @@ _DATA_MEMBER = 'easydiffraction/crystallography/space_groups.json.gz' _OBSOLETE_MEMBER = 'easydiffraction/crystallography/space_groups.pkl.gz' _REQUIRED_KEYS = [(14, '-b1'), (3, '-a1'), (1, None)] +# Accepted seed record count (see the space-group-database ADR provenance). +_EXPECTED_RECORD_COUNT = 816 def _wheel_path(argv: list[str]) -> Path: @@ -52,6 +54,10 @@ def main(argv: list[str]) -> None: missing_keys = [key for key in _REQUIRED_KEYS if key not in keys] if missing_keys: sys.exit(f'packaged database missing expected keys: {missing_keys}') + if len(records) != _EXPECTED_RECORD_COUNT: + sys.exit(f'packaged database has {len(records)} records, expected {_EXPECTED_RECORD_COUNT}') + if len(keys) != _EXPECTED_RECORD_COUNT: + sys.exit(f'packaged database has {len(keys)} unique keys, expected {_EXPECTED_RECORD_COUNT}') print( f'packaged DB OK in {wheel.name}: ' From 717e94deea455d5f99ecda8e9d806480b7493617 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 13:30:33 +0200 Subject: [PATCH 22/24] Update Plotly hover test and fix overlong comment --- src/easydiffraction/display/plotters/plotly.py | 2 +- .../display/plotters/test_plotly.py | 14 ++++++++++---- 2 files changed, 11 insertions(+), 5 deletions(-) diff --git a/src/easydiffraction/display/plotters/plotly.py b/src/easydiffraction/display/plotters/plotly.py index 37e6d2241..b6b478e35 100644 --- a/src/easydiffraction/display/plotters/plotly.py +++ b/src/easydiffraction/display/plotters/plotly.py @@ -101,7 +101,7 @@ X_AXIS_TICK_LABEL_STANDOFF = 5 Y_AXIS_TICK_LABEL_STANDOFF = 6 HOVER_LABEL_FONT_SIZE = 12 -# Plotly exposes no hover-label padding, so a non-breaking space is baked +# Plotly has no hover-label padding, so a non-breaking space is baked # into each template line to hold the text off the left and right frame. # Vertical spacing is left to Plotly's own ~3px line box: a blank spacer # line reserves a full content-line height, which inflates the bottom diff --git a/tests/unit/easydiffraction/display/plotters/test_plotly.py b/tests/unit/easydiffraction/display/plotters/test_plotly.py index 812ec9157..17faf6381 100644 --- a/tests/unit/easydiffraction/display/plotters/test_plotly.py +++ b/tests/unit/easydiffraction/display/plotters/test_plotly.py @@ -611,11 +611,17 @@ def fake_show_figure(self, fig): 2 * pp.PlotlyPlotter._bragg_tick_symbol_height_pixels() ) + # Each line is wrapped in a colored span and padded left/right with the + # shared non-breaking space (see PlotlyPlotter._format_hover_lines). + pad = pp.HOVER_HORIZONTAL_PAD + meas_span = 'Imeas: %{customdata[0]:,.2f}' + calc_span = 'Icalc: %{customdata[1]:,.2f}' + resid_span = 'Imeas - Icalc: %{customdata[2]:,.2f}' expected_hovertemplate = ( - 'x: %{x:,.2f}
' - 'Imeas: %{customdata[0]:,.2f}
' - 'Icalc: %{customdata[1]:,.2f}
' - 'Imeas - Icalc: %{customdata[2]:,.2f}' + f'{pad}x: %{{x:,.2f}}{pad}
' + f'{pad}{meas_span}{pad}
' + f'{pad}{calc_span}{pad}
' + f'{pad}{resid_span}{pad}' '' ) meas_trace = next(trace for trace in fig.data if trace.name == 'Measured (Imeas)') From 8b01a47cf073f86021fdf8133b5e8286e8402380 Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 13:39:26 +0200 Subject: [PATCH 23/24] Update tutorial links to latest docs --- docs/docs/tutorials/ed-13.ipynb | 2 +- docs/docs/tutorials/ed-13.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/docs/tutorials/ed-13.ipynb b/docs/docs/tutorials/ed-13.ipynb index db36a147e..ad016e87f 100644 --- a/docs/docs/tutorials/ed-13.ipynb +++ b/docs/docs/tutorials/ed-13.ipynb @@ -2671,7 +2671,7 @@ "\n", "If you'd like to keep exploring, the EasyDiffraction library offers\n", "many additional tutorials and examples on the official documentation\n", - "site: 👉 https://docs.easydiffraction.org/lib/tutorials/\n", + "site: 👉 https://docs.easydiffraction.org/lib/latest/tutorials\n", "\n", "Besides the Python package, EasyDiffraction also comes with a\n", "graphical user interface (GUI) that lets you perform similar analyses\n", diff --git a/docs/docs/tutorials/ed-13.py b/docs/docs/tutorials/ed-13.py index 655e270b3..a72473422 100644 --- a/docs/docs/tutorials/ed-13.py +++ b/docs/docs/tutorials/ed-13.py @@ -1508,7 +1508,7 @@ # # If you'd like to keep exploring, the EasyDiffraction library offers # many additional tutorials and examples on the official documentation -# site: 👉 https://docs.easydiffraction.org/lib/tutorials/ +# site: 👉 https://docs.easydiffraction.org/lib/latest/tutorials # # Besides the Python package, EasyDiffraction also comes with a # graphical user interface (GUI) that lets you perform similar analyses From 0f56b7347a298abbdb27d7512a64a91bf458a28c Mon Sep 17 00:00:00 2001 From: Andrew Sazonov Date: Tue, 2 Jun 2026 13:48:38 +0200 Subject: [PATCH 24/24] Add Wyckoff letter detection ADR --- .../crysview-structure-visualization.md | 4 +- docs/dev/adrs/index.md | 84 +-- .../suggestions/background-auto-estimate.md | 532 ++++++++++++++++++ .../suggestions/plotting-docs-performance.md | 434 ++++++++++++++ .../suggestions/wyckoff-letter-detection.md | 502 +++++++++++++++++ docs/dev/plans/background-auto-estimate.md | 276 +++++++++ 6 files changed, 1789 insertions(+), 43 deletions(-) create mode 100644 docs/dev/adrs/suggestions/background-auto-estimate.md create mode 100644 docs/dev/adrs/suggestions/plotting-docs-performance.md create mode 100644 docs/dev/adrs/suggestions/wyckoff-letter-detection.md create mode 100644 docs/dev/plans/background-auto-estimate.md diff --git a/docs/dev/adrs/accepted/crysview-structure-visualization.md b/docs/dev/adrs/accepted/crysview-structure-visualization.md index 72d8240de..b5fc2281a 100644 --- a/docs/dev/adrs/accepted/crysview-structure-visualization.md +++ b/docs/dev/adrs/accepted/crysview-structure-visualization.md @@ -22,8 +22,8 @@ parameters a refinement is adjusting. A working prototype establishes the target experience and the data it needs. It lives at -[`crysview-threejs-demo.html`](crysview-structure-visualization/crysview-threejs-demo.html) and -demonstrates, against a non-orthogonal unit cell: +[`crysview-threejs-demo.html`](crysview-structure-visualization/crysview-threejs-demo.html) +and demonstrates, against a non-orthogonal unit cell: - atoms as spheres with element radius and colour; - anisotropic ADP ellipsoids (semi-axis lengths plus orientation); diff --git a/docs/dev/adrs/index.md b/docs/dev/adrs/index.md index 5d2815e7d..fe759d3ee 100644 --- a/docs/dev/adrs/index.md +++ b/docs/dev/adrs/index.md @@ -13,44 +13,46 @@ folders. ## ADR Index -| Group | Status | Title | Short description | Link | -| -------------------- | ---------- | ----------------------------------------- | --------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------- | -| Analysis and fitting | Accepted | Fit Mode Categories and Fit Execution API | Splits fitting configuration from execution and defines active sibling fit-mode categories. | [`fit-mode-categories.md`](accepted/fit-mode-categories.md) | -| Analysis and fitting | Accepted | Runtime Fit Results | Keeps full fit outputs runtime-only in the current design unless a narrower persistence ADR is accepted. | [`runtime-fit-results.md`](accepted/runtime-fit-results.md) | -| Analysis and fitting | Accepted | Analysis CIF Fit State | Defines the persisted fit-state projection in `analysis/analysis.cif` and `analysis/results.h5`. | [`analysis-cif-fit-state.md`](accepted/analysis-cif-fit-state.md) | -| Analysis and fitting | Accepted | Parameter Correlation Persistence | Persists deterministic and posterior correlation summaries in `_fit_parameter_correlation` | [`parameter-correlation-persistence.md`](accepted/parameter-correlation-persistence.md) | -| Analysis and fitting | Suggestion | Fit Output Files and Data Exports | Narrows remaining archive/export questions after adopting `results.csv` and `results.h5`. | [`fit-output-files-and-data-exports.md`](suggestions/fit-output-files-and-data-exports.md) | -| Analysis and fitting | Accepted | Minimizer Category Consolidation | Collapses the seven Bayesian categories into one owner-level switchable `minimizer` category with HDF5 sidecar. | [`minimizer-category-consolidation.md`](accepted/minimizer-category-consolidation.md) | -| Analysis and fitting | Accepted | Minimizer Input/Output Split | Keeps `analysis.minimizer` input-only and moves scalar fit outputs to paired `analysis.fit_result` classes. | [`minimizer-input-output-split.md`](accepted/minimizer-input-output-split.md) | -| Analysis and fitting | Superseded | Parameter-Level Posterior Projection | Superseded by minimizer-category consolidation; kept as historical context for `parameter.posterior`. | [`parameter-posterior-summary.md`](suggestions/parameter-posterior-summary.md) | -| Analysis and fitting | Accepted | Undo Fit | Builds rollback semantics and CLI behavior on already-persisted pre-fit scalar snapshots. | [`undo-fit.md`](accepted/undo-fit.md) | -| Core model | Accepted | Category Owners and Real Datablocks | Introduces `CategoryOwner` so singleton sections do not pretend to be real CIF datablocks. | [`category-owner-sections.md`](accepted/category-owner-sections.md) | -| Core model | Accepted | Enum-Backed Closed Value Sets | Requires finite option sets to use `(str, Enum)` classes for validation and dispatch. | [`enum-backed-closed-values.md`](accepted/enum-backed-closed-values.md) | -| Core model | Accepted | Guarded Public Properties | Uses property setters as the public writability contract for guarded objects. | [`guarded-public-properties.md`](accepted/guarded-public-properties.md) | -| Core model | Accepted | Two-Level Category Parameter Access | Keeps parameter access to `datablock.category.parameter` or `datablock.collection[id].parameter`. | [`category-parameter-access.md`](accepted/category-parameter-access.md) | -| Documentation | Accepted | Descriptor Property Docstring Template | Makes descriptor metadata the source of truth for public property docstrings and annotations. | [`property-docstring-template.md`](accepted/property-docstring-template.md) | -| Documentation | Accepted | Development Documentation Structure | Defines the `docs/dev` layout for ADRs, issues, plans, package structure, and roadmap. | [`development-docs-structure.md`](accepted/development-docs-structure.md) | -| Documentation | Accepted | Help Method Discoverability | Requires primary public objects and facades to expose consistent `help()` output. | [`help-discoverability.md`](accepted/help-discoverability.md) | -| Documentation | Accepted | Notebook Generation Source of Truth | Treats tutorial `.py` files as editable sources and notebooks as generated artifacts. | [`notebook-generation.md`](accepted/notebook-generation.md) | -| Documentation | Suggestion | Documentation CI and Build Verification | Proposes strict MkDocs builds, API-derived docs, snippet smoke tests, link checks, and prose/spelling checks. | [`documentation-ci-build.md`](suggestions/documentation-ci-build.md) | -| Experiment model | Accepted | Immutable Experiment Type | Makes experiment type axes creation-time state rather than mutable runtime state. | [`immutable-experiment-type.md`](accepted/immutable-experiment-type.md) | -| Factories | Accepted | Factory Contracts and Metadata | Standardizes factory construction, metadata, compatibility, and registration behavior. | [`factory-contracts.md`](accepted/factory-contracts.md) | -| Naming | Accepted | Factory Tag Naming | Defines canonical factory tag style and standard abbreviations. | [`factory-tag-naming.md`](accepted/factory-tag-naming.md) | -| Persistence | Accepted | Free-Flag CIF Encoding | Encodes fit free/fixed state through CIF uncertainty syntax instead of a separate free list. | [`free-flag-cif-encoding.md`](accepted/free-flag-cif-encoding.md) | -| Persistence | Accepted | Loop Category Keys and Identity Naming | Documents loop collection keys and naming rules aligned with CIF category keys. | [`loop-category-key-identity.md`](accepted/loop-category-key-identity.md) | -| Persistence | Accepted | Project Facade and Persistence Layout | Documents the current `Project` facade and saved directory layout. | [`project-facade-and-persistence.md`](accepted/project-facade-and-persistence.md) | -| Persistence | Accepted | IUCr CIF Tag Alignment | Aligns default CIF tags with IUCr dictionaries and adds a clean IUCr-aligned report export. | [`iucr-cif-tag-alignment.md`](accepted/iucr-cif-tag-alignment.md) | -| Persistence | Accepted | Python and CIF Category Correspondence | Compares current Python paths and CIF tags, then records scoped one-to-one mapping for project-level categories. | [`python-cif-category-correspondence.md`](accepted/python-cif-category-correspondence.md) | -| Quality | Accepted | Lint Complexity Thresholds | Treats ruff PLR complexity limits as design guardrails that should not be bypassed. | [`lint-complexity-thresholds.md`](accepted/lint-complexity-thresholds.md) | -| Quality | Accepted | Test Strategy | Defines layered unit, functional, integration, script, and notebook testing. | [`test-strategy.md`](accepted/test-strategy.md) | -| Structure model | Accepted | Type-Neutral ADP Parameters | Keeps ADP parameter object identities stable across B/U and iso/ani switches. | [`type-neutral-adp-parameters.md`](accepted/type-neutral-adp-parameters.md) | -| Structure model | Suggestion | Complete Space-Group Reference Database | One-time build of a complete space_groups.json.gz (all 230 groups) from cctbx, verified against multiple sources. | [`space-group-database.md`](suggestions/space-group-database.md) | -| User-facing API | Accepted | Crystal Structure 3D Visualization | Adds a renderer-neutral scene model drawn by ASCII and interactive Three.js engines for viewing crystal structures. | [`crysview-structure-visualization.md`](accepted/crysview-structure-visualization.md) | -| User-facing API | Accepted | Display UX Facade | Defines `project.display` and `project.rendering` responsibilities and display method names. | [`display-ux.md`](accepted/display-ux.md) | -| User-facing API | Accepted | Fit Results Display Naming | Short, IUCr/GUM-aligned column headers (`s.u.`, `value`, `95% CI`) with a footnote glossary on every fit table. | [`fit-results-display-naming.md`](accepted/fit-results-display-naming.md) | -| User-facing API | Accepted | Project Summary Rendering | Defines project report configuration plus terminal, HTML, TeX, PDF, and clean report-CIF metadata policy. | [`project-summary-rendering.md`](accepted/project-summary-rendering.md) | -| User-facing API | Accepted | Selector Families | Distinguishes backend selectors, switchable-category selectors, and active-sibling selectors. | [`selector-families.md`](accepted/selector-families.md) | -| User-facing API | Accepted | String Paths and Live Descriptors | Separates persisted field selectors from references to live model parameters. | [`string-paths-and-live-descriptors.md`](accepted/string-paths-and-live-descriptors.md) | -| User-facing API | Accepted | Switchable Category API | Places multi-type category selectors on the owner and omits public selectors for fixed or single-type categories. | [`switchable-category-api.md`](accepted/switchable-category-api.md) | -| User-facing API | Accepted | Switchable Category Owned Selectors | Moves the writable `type` selector and `show_supported()` onto the category itself; collapses the CIF duplication. | [`switchable-category-owned-selectors.md`](accepted/switchable-category-owned-selectors.md) | -| User-facing API | Accepted | Value-Selector Discovery | Gives enumerated value fields a per-descriptor `show_supported()`, beside the three category-level selector families. | [`value-selector-discovery.md`](accepted/value-selector-discovery.md) | +| Group | Status | Title | Short description | Link | +| -------------------- | ---------- | -------------------------------------------- | --------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------- | +| Analysis and fitting | Accepted | Fit Mode Categories and Fit Execution API | Splits fitting configuration from execution and defines active sibling fit-mode categories. | [`fit-mode-categories.md`](accepted/fit-mode-categories.md) | +| Analysis and fitting | Accepted | Runtime Fit Results | Keeps full fit outputs runtime-only in the current design unless a narrower persistence ADR is accepted. | [`runtime-fit-results.md`](accepted/runtime-fit-results.md) | +| Analysis and fitting | Accepted | Analysis CIF Fit State | Defines the persisted fit-state projection in `analysis/analysis.cif` and `analysis/results.h5`. | [`analysis-cif-fit-state.md`](accepted/analysis-cif-fit-state.md) | +| Analysis and fitting | Accepted | Parameter Correlation Persistence | Persists deterministic and posterior correlation summaries in `_fit_parameter_correlation` | [`parameter-correlation-persistence.md`](accepted/parameter-correlation-persistence.md) | +| Analysis and fitting | Suggestion | Fit Output Files and Data Exports | Narrows remaining archive/export questions after adopting `results.csv` and `results.h5`. | [`fit-output-files-and-data-exports.md`](suggestions/fit-output-files-and-data-exports.md) | +| Analysis and fitting | Accepted | Minimizer Category Consolidation | Collapses the seven Bayesian categories into one owner-level switchable `minimizer` category with HDF5 sidecar. | [`minimizer-category-consolidation.md`](accepted/minimizer-category-consolidation.md) | +| Analysis and fitting | Accepted | Minimizer Input/Output Split | Keeps `analysis.minimizer` input-only and moves scalar fit outputs to paired `analysis.fit_result` classes. | [`minimizer-input-output-split.md`](accepted/minimizer-input-output-split.md) | +| Analysis and fitting | Superseded | Parameter-Level Posterior Projection | Superseded by minimizer-category consolidation; kept as historical context for `parameter.posterior`. | [`parameter-posterior-summary.md`](suggestions/parameter-posterior-summary.md) | +| Analysis and fitting | Accepted | Undo Fit | Builds rollback semantics and CLI behavior on already-persisted pre-fit scalar snapshots. | [`undo-fit.md`](accepted/undo-fit.md) | +| Core model | Accepted | Category Owners and Real Datablocks | Introduces `CategoryOwner` so singleton sections do not pretend to be real CIF datablocks. | [`category-owner-sections.md`](accepted/category-owner-sections.md) | +| Core model | Accepted | Enum-Backed Closed Value Sets | Requires finite option sets to use `(str, Enum)` classes for validation and dispatch. | [`enum-backed-closed-values.md`](accepted/enum-backed-closed-values.md) | +| Core model | Accepted | Guarded Public Properties | Uses property setters as the public writability contract for guarded objects. | [`guarded-public-properties.md`](accepted/guarded-public-properties.md) | +| Core model | Accepted | Two-Level Category Parameter Access | Keeps parameter access to `datablock.category.parameter` or `datablock.collection[id].parameter`. | [`category-parameter-access.md`](accepted/category-parameter-access.md) | +| Documentation | Accepted | Descriptor Property Docstring Template | Makes descriptor metadata the source of truth for public property docstrings and annotations. | [`property-docstring-template.md`](accepted/property-docstring-template.md) | +| Documentation | Accepted | Development Documentation Structure | Defines the `docs/dev` layout for ADRs, issues, plans, package structure, and roadmap. | [`development-docs-structure.md`](accepted/development-docs-structure.md) | +| Documentation | Accepted | Help Method Discoverability | Requires primary public objects and facades to expose consistent `help()` output. | [`help-discoverability.md`](accepted/help-discoverability.md) | +| Documentation | Accepted | Notebook Generation Source of Truth | Treats tutorial `.py` files as editable sources and notebooks as generated artifacts. | [`notebook-generation.md`](accepted/notebook-generation.md) | +| Documentation | Suggestion | Documentation CI and Build Verification | Proposes strict MkDocs builds, API-derived docs, snippet smoke tests, link checks, and prose/spelling checks. | [`documentation-ci-build.md`](suggestions/documentation-ci-build.md) | +| Experiment model | Accepted | Immutable Experiment Type | Makes experiment type axes creation-time state rather than mutable runtime state. | [`immutable-experiment-type.md`](accepted/immutable-experiment-type.md) | +| Experiment model | Suggestion | Automatic Line-Segment Background Estimation | Detects line-segment background control points from the measured pattern, peak-insensitive and editable. | [`background-auto-estimate.md`](suggestions/background-auto-estimate.md) | +| Factories | Accepted | Factory Contracts and Metadata | Standardizes factory construction, metadata, compatibility, and registration behavior. | [`factory-contracts.md`](accepted/factory-contracts.md) | +| Naming | Accepted | Factory Tag Naming | Defines canonical factory tag style and standard abbreviations. | [`factory-tag-naming.md`](accepted/factory-tag-naming.md) | +| Persistence | Accepted | Free-Flag CIF Encoding | Encodes fit free/fixed state through CIF uncertainty syntax instead of a separate free list. | [`free-flag-cif-encoding.md`](accepted/free-flag-cif-encoding.md) | +| Persistence | Accepted | Loop Category Keys and Identity Naming | Documents loop collection keys and naming rules aligned with CIF category keys. | [`loop-category-key-identity.md`](accepted/loop-category-key-identity.md) | +| Persistence | Accepted | Project Facade and Persistence Layout | Documents the current `Project` facade and saved directory layout. | [`project-facade-and-persistence.md`](accepted/project-facade-and-persistence.md) | +| Persistence | Accepted | IUCr CIF Tag Alignment | Aligns default CIF tags with IUCr dictionaries and adds a clean IUCr-aligned report export. | [`iucr-cif-tag-alignment.md`](accepted/iucr-cif-tag-alignment.md) | +| Persistence | Accepted | Python and CIF Category Correspondence | Compares current Python paths and CIF tags, then records scoped one-to-one mapping for project-level categories. | [`python-cif-category-correspondence.md`](accepted/python-cif-category-correspondence.md) | +| Quality | Accepted | Lint Complexity Thresholds | Treats ruff PLR complexity limits as design guardrails that should not be bypassed. | [`lint-complexity-thresholds.md`](accepted/lint-complexity-thresholds.md) | +| Quality | Accepted | Test Strategy | Defines layered unit, functional, integration, script, and notebook testing. | [`test-strategy.md`](accepted/test-strategy.md) | +| Structure model | Accepted | Type-Neutral ADP Parameters | Keeps ADP parameter object identities stable across B/U and iso/ani switches. | [`type-neutral-adp-parameters.md`](accepted/type-neutral-adp-parameters.md) | +| Structure model | Suggestion | Automatic Wyckoff Position Detection | Detects Wyckoff letter, multiplicity, and site symmetry from space group and coordinates; calculators consume them. | [`wyckoff-letter-detection.md`](suggestions/wyckoff-letter-detection.md) | +| Structure model | Suggestion | Complete Space-Group Reference Database | One-time build of a complete space_groups.json.gz (all 230 groups) from cctbx, verified against multiple sources. | [`space-group-database.md`](suggestions/space-group-database.md) | +| User-facing API | Accepted | Crystal Structure 3D Visualization | Adds a renderer-neutral scene model drawn by ASCII and interactive Three.js engines for viewing crystal structures. | [`crysview-structure-visualization.md`](accepted/crysview-structure-visualization.md) | +| User-facing API | Accepted | Display UX Facade | Defines `project.display` and `project.rendering` responsibilities and display method names. | [`display-ux.md`](accepted/display-ux.md) | +| User-facing API | Accepted | Fit Results Display Naming | Short, IUCr/GUM-aligned column headers (`s.u.`, `value`, `95% CI`) with a footnote glossary on every fit table. | [`fit-results-display-naming.md`](accepted/fit-results-display-naming.md) | +| User-facing API | Accepted | Project Summary Rendering | Defines project report configuration plus terminal, HTML, TeX, PDF, and clean report-CIF metadata policy. | [`project-summary-rendering.md`](accepted/project-summary-rendering.md) | +| User-facing API | Accepted | Selector Families | Distinguishes backend selectors, switchable-category selectors, and active-sibling selectors. | [`selector-families.md`](accepted/selector-families.md) | +| User-facing API | Accepted | String Paths and Live Descriptors | Separates persisted field selectors from references to live model parameters. | [`string-paths-and-live-descriptors.md`](accepted/string-paths-and-live-descriptors.md) | +| User-facing API | Accepted | Switchable Category API | Places multi-type category selectors on the owner and omits public selectors for fixed or single-type categories. | [`switchable-category-api.md`](accepted/switchable-category-api.md) | +| User-facing API | Accepted | Switchable Category Owned Selectors | Moves the writable `type` selector and `show_supported()` onto the category itself; collapses the CIF duplication. | [`switchable-category-owned-selectors.md`](accepted/switchable-category-owned-selectors.md) | +| User-facing API | Accepted | Value-Selector Discovery | Gives enumerated value fields a per-descriptor `show_supported()`, beside the three category-level selector families. | [`value-selector-discovery.md`](accepted/value-selector-discovery.md) | diff --git a/docs/dev/adrs/suggestions/background-auto-estimate.md b/docs/dev/adrs/suggestions/background-auto-estimate.md new file mode 100644 index 000000000..1baca4e89 --- /dev/null +++ b/docs/dev/adrs/suggestions/background-auto-estimate.md @@ -0,0 +1,532 @@ +# ADR: Automatic Line-Segment Background Estimation + +**Status:** Proposed **Date:** 2026-06-01 + +## Group + +Experiment model. + +> This ADR follows [`AGENTS.md`](../../../../AGENTS.md). It adds one new +> dependency, `pybaselines` (§4). The user approved it directly in the +> drafting conversation, which is the explicit approval +> [`AGENTS.md`](../../../../AGENTS.md) → **Architecture** requires. The +> implementation plan must still **name `pybaselines` explicitly** in +> its dependency-changing step (for example a +> `P1.x — Add pybaselines dependency` line): `/draft-impl-1` and +> `/draft-impl-2` are authorized to edit `pyproject.toml`, `pixi.toml`, +> and `pixi.lock` only by the accepted plan text naming the package, not +> by this drafting thread's approval alone. No other deliberate +> exception to those instructions is taken. + +## Context + +A line-segment background is a set of `(x, intensity)` control points +that are linearly interpolated across the pattern +([`line_segment.py:147`](../../../../src/easydiffraction/datablocks/experiment/categories/background/line_segment.py)). +Today the user must supply every point by hand — +`experiment.background.create(id='1', x=12.0, y=85.0)` in Python, or a +`_pd_background.*` loop in CIF. With no points, the model evaluates to +zero +([`line_segment.py:175`](../../../../src/easydiffraction/datablocks/experiment/categories/background/line_segment.py)). +There is no automatic estimation anywhere in the library. + +Hand-placing points well is tedious and easy to get wrong, and the +audience is scientists who are often not programmers. Two rules make it +genuinely hard: + +1. **Points must flank peaks, not sit on them.** A point placed on a + peak shoulder pulls the interpolated background up _into_ the peak + and steals intensity from the very quantity being refined. +2. **In strongly overlapped regions there is no true background point.** + The pattern never returns to baseline between dense reflections, so + the valley floor sits _above_ the real background. Naively picking + local minima there inflates the background and biases integrated + intensities low. + +A third complication is specific to constant-wavelength (CWL) data and +to _when_ an automatic background is typically wanted. CWL peak width is +**not constant** — FWHM grows with angle (the Caglioti +`U·tan²θ + V·tanθ + W` trend) — so a single "peak width" is already an +approximation across the pattern. Worse, an automatic background is +usually reached for at the very **first** modelling step, when the +peak-profile parameters (`U`, `V`, `W` on `self._parent.peak`) are only +roughly set. Any width taken from that unrefined resolution model would +be badly wrong exactly when the feature is first used. + +The resolution of that timing problem is to never derive the width from +the _model_: the **measured pattern already contains the true peak +widths**, and those are independent of how well the profile parameters +are set. Measuring the width directly from `data.intensity_meas` is +therefore reliable from step one. It also reframes the iterative +workflow the user described — _estimate a background, refine the rest of +the model, then re-estimate_ — correctly: re-running does **not** +improve the measured peak widths (the data does not change). What it +gains is the **fitted model**. After at least one calculation, +`data.intensity_calc` (the total model) and `data.intensity_bkg` are +populated +([`bragg_pd.py:574`](../../../../src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py), +[`bragg_pd.py:582`](../../../../src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py)), +so the peak-only model `intensity_calc − intensity_bkg` becomes +available. Subtracting it from the measured pattern removes the fitted +peaks while keeping the background, giving a peak-subtracted pattern on +which a second pass estimates the absolute background and places better +anchors — especially across overlapped clusters the data alone cannot +resolve. (§5 gives the exact array and shows why the emitted heights are +absolute background values, not residual corrections.) So re-estimation +is a first-class workflow, not just a convenience. + +This is a well-studied problem in powder diffraction. The classic +peak-clipping methods (Sonneveld & Visser, 1975; Brückner, 2000) and the +SNIP algorithm estimate a smooth background _underneath_ the peaks, even +where the data never reaches it. The de-facto Python library is +`pybaselines` (50+ algorithms; its `classification` family also returns +a boolean mask of which points are baseline); notably, **GSAS-II's +automatic fixed-point background (`autoBkgCalc`) is a thin wrapper +around `pybaselines`** feeding exactly this fixed-point model. + +Everything an estimator needs is already reachable from the category. +The existing `_update()` reads the live pattern through the parent +([`line_segment.py:172`](../../../../src/easydiffraction/datablocks/experiment/categories/background/line_segment.py)): +`self._parent.data` exposes `data.x`, `data.intensity_meas`, +`data.intensity_calc`, and `data.intensity_bkg` as NumPy arrays over the +**active** points — excluded regions are already filtered out +([`bragg_pd.py:539`](../../../../src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py), +[`bragg_pd.py:679`](../../../../src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py)). +The parent also carries the experiment-type axes +(`self._parent.type.beam_mode.value`). + +The produced points are first-class and need no new persistence: each +point's `intensity` is a `Parameter` with a `free` flag +([`variable.py:447`](../../../../src/easydiffraction/core/variable.py)) +persisted through the existing free/fixed CIF encoding +([`free-flag-cif-encoding.md`](../accepted/free-flag-cif-encoding.md)), +and the `_pd_background.*` loop already round-trips them. So an +auto-estimator's only job is to compute good `(x, intensity)` values and +write them into the collection; the user then reviews them and chooses, +per point, fixed or refinable. + +`background` is a Family-A switchable category +([`switchable-category-owned-selectors.md`](../accepted/switchable-category-owned-selectors.md)); +`LineSegmentBackground` is the default type +([`factory.py`](../../../../src/easydiffraction/datablocks/experiment/categories/background/factory.py)). +Point-based estimation is specific to the line-segment model +(`ChebyshevPolynomialBackground` has coefficients, not points), so the +new behaviour attaches to the concrete line-segment class, not to the +shared switchable surface. + +## Decision + +### 1. A user-invoked `auto_estimate()`, never automatic + +Add a public method to `LineSegmentBackground`: + +```python +def auto_estimate( + self, + *, + method: str = 'auto', + width: float | None = None, + smoothness: float | None = None, + n_points: int | None = None, + use_model: bool = True, +) -> None: + """Detect background control points from the measured pattern.""" +``` + +A bare `experiment.background.auto_estimate()` must work — no required +arguments, no manual tuning (§3 makes that real). It reads +`self._parent.data`, computes points, and writes them into the +collection. It is the seed of the iterative loop in §5, not a one-shot. +It returns `None` (it fills the collection, like other category +mutators) and logs a one-line summary — chosen method, width, and point +count — for the review step. + +It is **explicitly on-demand**, never run inside `_update()` or at +calculation time. The library does not silently estimate or re-estimate +its own background while fitting — that would contradict the project's +"no runtime self-validation of generated output" stance and would +surprise a user who has hand-tuned points. + +The method is discoverable via the category's `help()` per +[`help-discoverability.md`](../accepted/help-discoverability.md). +`method` is a keyword argument validated against a closed +`BackgroundEstimatorMethodEnum` with exactly four Phase-1 members — +`auto`, `snip`, `arpls`, `fabc` — per +[`enum-backed-closed-values.md`](../accepted/enum-backed-closed-values.md). +`auto` is the default and a stable alias for "let the library choose"; +in Phase 1 it resolves to the single default method, `arpls` (§3). The +argument selects an algorithm for _this call only_ — it is not a +persisted descriptor and appears in no CIF block; the generated points +are the sole persisted output. The remaining overrides are continuous +numbers or booleans. No `**kwargs` (per +[`AGENTS.md`](../../../../AGENTS.md) → **Code Style**). + +### 2. Two-stage algorithm: estimate the curve, then place sparse anchors + +The hard problem (overlap) and the easy problem (anchor placement) are +decoupled. + +**Stage 1 — a peak-insensitive background curve `B(x)`.** Estimate a +smooth background over the whole grid using a method that reconstructs +the curve _under_ the peaks (peak-clipping / penalised least squares), +not the raw valley floor. This is what makes overlap regions correct: +even where the data never returns to baseline, `B(x)` is extrapolated +from the surrounding clipped trend. + +**Stage 2 — thin `B(x)` to a minimal set of line segments.** Reduce the +dense curve to a sparse `(x, intensity)` set with +Ramer–Douglas–Peucker-style polyline simplification: many anchors where +the background curves, few on flat stretches, with the first and last +grid points always kept so interpolation covers the full range. +Optionally cap the count at `n_points`. + +Two invariants protect peak intensities: + +- **Anchor heights come from `B(x)`, never from the raw data.** This is + the single most important rule against intensity inflation: even when + an anchor lands in a shallow valley whose floor is above the true + background, its height is the de-peaked `B(x)` value. +- **Each anchor's height is clipped to + `0 ≤ intensity ≤ intensity_meas`** — always against the original + measured intensities, in both the data-only and model-guided paths + (never against the peak-subtracted array). A background cannot exceed + the observation, and (for these probes) cannot be negative. + +**Overlap is handled by abstention, stated honestly.** Inside a dense +multiplet there is no information to place a true background point from +the data alone, so the estimator deliberately does **not** force one +there — one segment spans the cluster, interpolating across it using the +de-peaked `B(x)` at the cluster's flanks. (A model-guided re-run, §5, +can do better because it knows where the peaks are.) + +### 3. Auto-parameterization: adapt to the dataset and the experiment type + +Every algorithm in Stage 1 keys off one length scale — the peak width in +data points. A fixed default (e.g. a 50-point window) is right for one +dataset and wrong for the next, because CWL 2θ steps, TOF time bins, lab +vs synchrotron resolution, and neutron vs X-ray all differ. +`auto_estimate()` therefore derives its parameters at call time: + +- **Peak width `W` (in points) is measured from the data, not the + model.** `scipy.signal.find_peaks` on the most prominent peaks then + `scipy.signal.peak_widths`. Because CWL FWHM grows with angle + (§Context), `W` is taken as a robust **upper** estimate (a high + percentile of the measured widths), so the Stage-1 window/smoothness + is large enough to clear the broadest peaks; mildly over-smoothing the + background under the sharp low-angle peaks is harmless, since the + background is smooth there anyway. The peak/resolution model + (`self._parent.peak`) is **not** used by default — at the typical + first-use moment its `U/V/W` are unrefined and would mislead. A future + opt-in could consult it once refined, but the data-derived width is + correct from step one and is the default. +- **Noise σ** — a robust estimate from the median absolute deviation of + the second difference of the intensities (insensitive to peaks). Feeds + the classification threshold and the RDP tolerance (`c · σ`), so the + number of anchors follows the real background curvature rather than a + magic count. +- **Window / smoothness / threshold** — derived from `W`, σ, and the + point count `N`, then handed to the backend (§4). +- **Algorithm choice** — one method everywhere to start. A single robust + penalised-least-squares default (proposed `arpls`, whose one global + smoothness parameter handles both the CWL angular width spread and TOF + curvature) is used for every experiment, with all per-dataset + adaptation coming from the auto-derived width, noise, and tolerance + above; `method=` selects a specific algorithm explicitly. A + `beam_mode`- or `radiation_probe`-specific policy is **not** + introduced on speculation — the single default and the exact constants + are confirmed by benchmarking against the tutorial corpus (§Testing), + and a per-type policy is added only if that corpus shows one method is + not enough (§Deferred Work). + +The whole path is deterministic (no RNG), so reruns on the same inputs +yield identical points. When width or peak detection degenerates (too +few points, no detectable peaks), the estimator falls back to a +conservative metadata-derived width and emits **one** clear +`log.warning` telling the user to inspect and adjust — it does not +silently emit a bad background. + +### 4. Backend: `pybaselines` (approved dependency) plus an in-house layer + +`pybaselines` is added as a project dependency (BSD-3; runtime deps +NumPy and SciPy, both already required) and supplies **Stage 1**: the +peak-insensitive curve `B(x)` (`snip`, `arpls`) and, for the +classification methods (`fabc`, `fastchrom`, `dietrich`), a boolean +baseline `mask` with a `min_length` guard that is a natural +candidate-anchor pool abstaining in overlap. This is the same library +GSAS-II's `autoBkgCalc` delegates to. + +The in-house layer owns everything `pybaselines` cannot know about a +diffraction pattern: the §3 auto-parameterization (data-derived width, +noise, and resolving `method='auto'` to the single default), the Stage-2 +thinning and `[0, measured]` clipping, the model-guided re-estimation +(§5), and the point lifecycle. `pybaselines`' library defaults are +deliberately generic and would be wrong per-dataset, so the value is in +feeding it the right parameters, not in calling it raw. + +### 5. Re-estimation is a first-class workflow + +The intended usage is a loop, and the API supports it directly: + +1. `auto_estimate()` early, from the measured data alone (no model yet) + — a fixed starting background. +2. Refine the rest of the model (cell, scale, peak profile, …), with the + background fixed or, point-by-point, freed. +3. `auto_estimate()` **again**. Now `data.intensity_calc` is populated, + so with `use_model=True` (default) the estimator forms the peak-only + model array `intensity_calc − intensity_bkg` and passes the Stage-1 + helper the **peak-subtracted measured intensities** + + `y = intensity_meas − (intensity_calc − intensity_bkg)` + + — the measured pattern with the fitted peaks removed, **not** the fit + residual `intensity_meas − intensity_calc`. Because only the + peak-only model is subtracted (the current background stays in `y`), + the baseline `B(x)` estimated from `y` is the **absolute** + background, so the emitted control points are absolute + `_pd_background` heights and no add-back of `intensity_bkg` is + needed. The same peak-only model array also yields the model's peak + positions (the existing `find_peaks` pass, run on it rather than on + the raw data), which place anchors at better **x positions** — in + genuine inter-peak gaps, including across overlapped clusters the + data alone could not resolve. Everything comes only from the + backend-independent `data.intensity_meas` / `data.intensity_calc` / + `data.intensity_bkg` arrays, so the improvement is identical for + every calculator (Cryspy, CrysFML); it does **not** read + `experiment.refln` reflection metadata, which is calculator-specific + and may be absent or cleared. The data-only path — no calculation yet + (`intensity_calc` all zero), or `use_model=False` — passes + `y = intensity_meas` instead; both paths estimate an absolute + background and clip heights to the original measured intensities + (§2). + +**Every call overwrites and re-fixes.** `auto_estimate()` always clears +the collection and rebuilds it — there is no append mode — and the +rebuilt points are **fixed** (`free=False`) regardless of whether the +previous points had been freed during refinement. A second call is +therefore a fresh fixed seed, not a merge: calling it again overwrites +the points and re-fixes them even if they were free. This keeps the loop +predictable (each pass starts from a clean, fixed background) and +idempotent (same inputs → same points). Clearing everything — including +any hand-added points — is the deliberate "overwrite" contract; +preserving manual points is deferred. When the collection is non-empty, +the call logs a one-line notice that it is replacing the existing +points, so a user who hand-tuned a background is not surprised; the +first call, with nothing to replace, is silent. + +**Always fixed; no `free` argument.** Generated points are always +created fixed (`intensity.free = False`) — there is no caller-selectable +free option, so the "always re-fixes" contract above holds without +exception. The user reviews the points and flips individual ones — or +all — to refinable (`point.y.free = True`) afterward. This matches +fixed-point background practice and the stated review-then-refine +workflow. + +**Mechanics.** Points get sequential string ids (`'1', '2', …`) +consistent with the existing `LineSegment.id` descriptor and its CIF +tag. Excluded regions are honoured for free, since `data.*` iterate +active points only. + +### 6. Where the code lives + +A backend-agnostic estimator helper — +`estimate_background_curve(x, y, *, beam_mode, peaks=None, width=None, ...) -> (curve, anchors)` +— lives in a new small module in the background package (e.g. +`datablocks/experiment/categories/background/estimate.py`). It is pure +array-in/array-out (the optional `peaks` argument carries model peak +positions detected from the peak-only model array per §5 — not +reflection metadata), holds no model state, wraps `pybaselines` for +Stage 1, and keeps the §3 parameterization and Stage-2 thinning in-house +— so it stays unit-testable in isolation and pulls no domain logic into +`core/`. `LineSegmentBackground.auto_estimate()` is a thin adapter: read +the pattern (and model, if present), call the helper, clip, and +`create()` the points. Helpers are extracted as needed to stay under the +lint complexity thresholds +([`lint-complexity-thresholds.md`](../accepted/lint-complexity-thresholds.md)) +rather than raising them. + +The same helper can later serve `ChebyshevPolynomialBackground` (fit its +coefficients to `B(x)`), but that is **not** built now — see _Deferred +Work_ — to avoid an abstraction before its second concrete use. + +## Open Questions + +The four design questions raised in review are resolved: noise-relative +Stage-2 thinning (§3), always-overwrite with a replace notice (§5), a +single Stage-1 method for now (§3), and a void method that logs a +one-line summary (§1). What remains is empirical calibration, done +against the tutorial corpus during implementation: + +- The exact Stage-2 tolerance multiplier (`c · σ`, proposed `c ≈ 2`) and + the width percentile (proposed ~75th) need tuning against real + datasets. +- Whether the single Stage-1 method holds across the whole corpus + (CWL/TOF, neutron/X-ray) or a `beam_mode`/`radiation_probe` policy is + eventually needed (see §Deferred Work). + +## Consequences + +### Positive + +- One call, no arguments, gives scientists a sensible, reviewable + starting background — including in overlap regions, where heights come + from the de-peaked curve. +- Robust across datasets _and_ experiment types because the length scale + is measured from the data per call (§3) rather than hardcoded — and + reliable at the first modelling step, when the resolution model is + not. +- Supports the natural estimate → refine → re-estimate loop (§5): a + later pass uses the fitted model to improve anchor placement, and + re-running is safe, idempotent, and re-fixes the points. +- Output is ordinary line-segment points: editable, individually + fixable/refinable, and already CIF-persisted — **no new CIF tags or + serialization work**. +- Reuses the same backend (`pybaselines`) the GSAS-II fixed-point + background relies on. + +### Trade-offs + +- Adds one dependency, `pybaselines` (approved; BSD-3, + NumPy/SciPy-only). +- Not infallible with literally zero input: amorphous/diffuse humps and + pathological overlap can still bias the first (data-only) pass. The + honest contract is "a good starting estimate you then refine," + surfaced by a warning when the estimate is unreliable — not a + guarantee of correctness. +- Adds an estimator module and a new public method to maintain. + +### Compatibility Outcomes + +- Purely additive: the manual `create()` workflow, existing projects, + and the default background type are all unchanged. Nothing auto-runs. +- A project saved after `auto_estimate()` is an ordinary line-segment + background; it reloads with no new fields. + +## Alternatives Considered + +- **Call `pybaselines` with its library defaults.** Rejected: its + generic defaults (a one-size `lam`, an untuned SNIP window) are wrong + per-dataset, so the §3 auto-parameterization layer is needed + regardless. `pybaselines` supplies the curve; the diffraction-aware + parameters come from us. +- **Derive the peak width from the resolution model (`U/V/W`).** + Rejected as the default: the model is unrefined at the typical + first-use moment and would give a badly wrong width — the user's own + observation. The measured pattern carries the true widths and is + model-independent. +- **Ship a built-in estimator and make `pybaselines` optional.** + Rejected now that the dependency is approved: a single hard backend + removes import-availability branching and two divergent code paths, + and gives the better algorithms (`arpls`, `fabc`, the classification + mask) unconditionally. +- **Naive valley / local-minima picking on the raw data.** Rejected: it + inflates the background in overlapped regions — the exact problem in + §Context. +- **Run estimation automatically at calculation time** (fill if empty). + Rejected: hides a modelling choice, fights hand-tuned points, and + re-validates generated output at runtime — all against project + principles. +- **Merge or append, rather than overwrite, on re-run** (keep + freed/refined points; an earlier draft exposed a `replace=False` + append mode). Rejected: it makes the loop unpredictable and lets a + stale point survive a better estimate, and no real use case justified + the second mode. Every call overwrites and re-fixes — one predictable + behaviour. +- **Generalise `auto_estimate()` onto `BackgroundBase` now** so + Chebyshev shares it. Deferred: the shared _estimator helper_ (§6) + already captures the reusable core; a base-level method awaits the + second implementation. + +## Testing + +Per [`test-strategy.md`](../accepted/test-strategy.md), unit-level tests +(no calculation engine, no network, no sleeping) on the pure estimator +helper: + +- **Synthetic patterns with a known analytic background** (flat, linear + slope, smooth curve, TOF-like decay) plus planted Gaussian peaks, + including a deliberately overlapped multiplet. Assert the recovered + points reproduce the true background within tolerance, that **no + anchor lands on a planted peak**, and that none exceeds the local + data. +- **CWL angular broadening**: peaks whose FWHM grows with x. Assert the + upper-percentile width keeps the background from being pulled up under + the broad high-angle peaks. +- **Model-guided re-run**: with a supplied peak-only model over an + overlapped cluster, assert better anchor placement (in true gaps) than + the data-only pass on the same pattern, **and** that the emitted + control-point heights are absolute background values matching the + synthetic pattern's known background — not residual corrections around + the input background. +- **Re-estimation lifecycle**: a second `auto_estimate()` clears prior + points and produces **fixed** points even when the previous ones were + freed; ids stay sequential. +- **Determinism**: identical inputs → identical points. +- **Graceful degradation**: a peakless or near-empty pattern triggers + the single fallback warning rather than an exception or a garbage + background. + +**Tutorial corpus as real-world reference.** The ~25 tutorial scripts in +`docs/docs/tutorials/*.py` already build real experiments with +well-defined backgrounds across both beam modes and both probes — CWL +(e.g. the sloping background in +[`ed-17.py`](../../../../docs/docs/tutorials/ed-17.py) and +[`ed-2.py`](../../../../docs/docs/tutorials/ed-2.py)) and TOF (e.g. +[`ed-13.py`](../../../../docs/docs/tutorials/ed-13.py), +[`ed-16.py`](../../../../docs/docs/tutorials/ed-16.py)). Their +hand-placed line-segment points are ground truth: stripping them and +re-running `auto_estimate()` should reproduce a comparable background +curve within tolerance. This gives broad, real coverage across space +groups, beam modes, and probes at almost no authoring cost, and is the +reference set used to calibrate the default constants and confirm the +single Stage-1 method. These corpus checks run at the functional / +script level where the tutorial experiments are already loaded, not at +unit level. + +The estimator module mirrors into +`tests/unit/easydiffraction/datablocks/experiment/categories/background/` +per the test-structure mirror rule. + +## Deferred Work + +- A spatially-varying / per-region Stage-1 window that follows the CWL + angular broadening exactly (the upper-percentile single window is the + adequate first cut). +- Beam-mode- and radiation-probe-specific Stage-1 method/parameter + defaults, if benchmarking the single default against the tutorial + corpus (CWL/TOF, neutron/X-ray) shows one method is not enough. +- `ChebyshevPolynomialBackground.auto_estimate()` fitting coefficients + to the same `B(x)`, promoting the method to `BackgroundBase` once a + second implementation exists. +- An opt-in path that consults the peak/resolution model for the width + _once it is refined_, as a cross-check on the data-derived width. +- Using `experiment.refln` calculated reflection positions (when a + calculator provides them) as an alternative or cross-check to the peak + positions detected from the peak-only model array — deferred to keep + the model-guided path backend-independent. +- A plot/diagnostic preview of the chosen curve and points via the + display layer ([`display-ux.md`](../accepted/display-ux.md)). +- Tagging auto-generated points so a re-run can preserve hand-added + ones. +- Total-scattering backgrounds (`pdffit2`) are out of scope — the + line-segment model does not apply there. + +## Related ADRs + +- [`switchable-category-owned-selectors.md`](../accepted/switchable-category-owned-selectors.md) + — `background` is a Family-A switchable category; `auto_estimate()` is + a type-specific method on `LineSegmentBackground`, not part of the + selector surface. +- [`free-flag-cif-encoding.md`](../accepted/free-flag-cif-encoding.md) — + generated points carry a fixed/fittable `free` flag persisted through + CIF uncertainty syntax; no new tags. +- [`guarded-public-properties.md`](../accepted/guarded-public-properties.md) + — each point's `intensity` is an editable `Parameter`. +- [`enum-backed-closed-values.md`](../accepted/enum-backed-closed-values.md) + — the `method` argument is an enum-backed closed value set. +- [`help-discoverability.md`](../accepted/help-discoverability.md) — + `auto_estimate()` is surfaced in the category's `help()`. +- [`lint-complexity-thresholds.md`](../accepted/lint-complexity-thresholds.md) + — the estimator stays within complexity guardrails via extracted + helpers. +- [`test-strategy.md`](../accepted/test-strategy.md) — layered tests, + mirror rule, no engines at unit level. diff --git a/docs/dev/adrs/suggestions/plotting-docs-performance.md b/docs/dev/adrs/suggestions/plotting-docs-performance.md new file mode 100644 index 000000000..99d2cf528 --- /dev/null +++ b/docs/dev/adrs/suggestions/plotting-docs-performance.md @@ -0,0 +1,434 @@ +# ADR: Plotting & Docs Performance for Interactive Figures + +**Status:** Proposed **Date:** 2026-06-02 + +## Group + +Documentation. + +> This ADR follows [`AGENTS.md`](../../../../AGENTS.md). It spans the +> documentation build (MkDocs) and the display serialization contract, +> so it also relates to the User-facing API ADRs +> [`display-ux.md`](../accepted/display-ux.md) and +> [`crysview-structure-visualization.md`](../accepted/crysview-structure-visualization.md). +> No public Python API change is intended; the change is in how figure +> HTML and its JavaScript runtime are delivered. + +## Context + +### Symptom + +Generated tutorial pages that contain many interactive figures (mostly +Plotly, plus the occasional Three.js crystal-structure view) can take +from several to a few dozen seconds before the page becomes responsive. +The plots are valuable and should stay interactive; the goal is to keep +interactivity while making the page usable immediately and letting plots +appear progressively. + +### How figures reach a docs page today + +1. Tutorial sources are `docs/docs/tutorials/ed-*.py`; notebooks are + generated artifacts (per + [`notebook-generation.md`](../accepted/notebook-generation.md)) and + are committed with **outputs stripped** (`notebook-strip`). +2. The docs CI + ([`.github/workflows/docs.yml`](../../../../.github/workflows/docs.yml)) + runs `notebook-exec-ci` to **execute** every notebook, baking the + rendered cell outputs into the `.ipynb`, then `mkdocs build` with + `mkdocs-jupyter` configured `execute: false` simply embeds those + pre-rendered outputs into the HTML. +3. Each Plotly figure is emitted by `PlotlyPlotter._show_figure` + ([`src/easydiffraction/display/plotters/plotly.py`](../../../../src/easydiffraction/display/plotters/plotly.py)) + as a `text/html` output via + `serialize_html(fig, include_plotlyjs='cdn')` wrapped in + `IPython.display.HTML`. The resulting HTML, **per figure**, carries: + - a `

` plus an inline ` + {% endblock %} + ``` + + In `SHARED` mode the Three.js renderer then emits **only** the module + bootstrap (bare `three` / `three/addons/...` specifiers) and **no** + per-scene importmap, so every scene on a page resolves against this + single head-level map. `STANDALONE` reports are unaffected — they + keep their self-contained inline importmap (a standalone file has no + theme override). Injecting the map on every page is harmless where no + scene consumes it (the tiny JSON is inert), keeping the override + simple. + +This pays the network bill once per page from the same origin, removes +the per-figure JS duplication, and turns first paint from "render every +figure" into "render nothing until seen" — addressing both bottlenecks +while keeping every plot fully interactive. + +## Options considered + +### Option A — Tactical: lazy activation only + +Keep each figure's self-contained, CDN-loaded HTML exactly as today, but +wrap the existing per-figure post-script so `Plotly.newPlot` fires from +an `IntersectionObserver` behind a "Loading…" placeholder. + +- **Pros:** smallest change; isolated to the post-script; delivers the + "plots appear one by one" UX the request asked for. +- **Cons:** does **not** fix the network bottleneck (still CDN, still + RequireJS, Three.js still inlined per scene, importmap bug remains); + keeps ~15 KB × N duplicated post-scripts; leaves the long-term CDN + fragility for versioned docs. Robustness: low. + +### Option B — Shared self-hosted runtime + lazy activation _(recommended)_ + +As in **Decision** above: self-host pinned runtimes loaded once per +page, an explicit embedding mode, and a shared lazy loader. + +- **Pros:** fixes **both** bottlenecks; firewall-proof and archival + (versioned docs stay self-consistent); de-duplicates and centralizes + figure JS (maintainability); fixes the importmap bug; generalizes the + pattern reports already use; keeps reports self-contained. +- **Cons:** the most work now — touches `serialize_html`, the Three.js + renderer, `mkdocs.yml`, a vendoring/build step, and a new shared JS + asset; requires careful handling of the three delivery targets and of + the live-notebook experience. Robustness: high. **Matches the stated + preference to accept more work now for long-term robustness.** + +### Option C — MkDocs post-processing plugin + +Leave the Python serialization mostly as-is and add a custom MkDocs +plugin (or adopt `mkdocs-plotly-plugin`, already eyed in a `docs.yml` +comment) that post-processes built pages to strip duplicate runtimes, +inject one shared runtime, and add the lazy loader globally. + +- **Pros:** centralizes behavior in the build; minimal Python display + changes. +- **Cons:** adds a bespoke build dependency to maintain against MkDocs + and Plotly upgrades; "spooky action" in a post-build pass that is + harder to test than deterministic serialization; + `mkdocs-plotly-plugin` targets `.plotly` JSON files in Markdown, not + executed-notebook outputs, so it is not a drop-in. Robustness: medium, + but with ongoing maintenance cost and weaker testability than B. + +### Comparison + +| Concern | A — tactical | B — shared+lazy | C — plugin | +| ------------------------------------------- | ------------ | --------------- | ---------------------- | +| Plots appear progressively | ✅ | ✅ | ✅ | +| Removes runtime-CDN dependency | ❌ | ✅ | ✅ | +| Smaller runtime (partial bundle) | ❌ | ✅ | possible | +| De-duplicates per-figure JS | ❌ | ✅ | ✅ | +| Fixes Three.js importmap bug | ❌ | ✅ | maybe | +| Archival / version-frozen docs | ❌ | ✅ | ✅ | +| Reports keep `offline` contract (unchanged) | ✅ | ✅ | ✅ | +| Implementation cost now | low | high | medium | +| Long-term maintenance cost | low | low | higher (custom plugin) | +| Testable in unit tests | partial | ✅ | weak | + +## Consequences + +### Positive + +- Page is responsive immediately; figures render on demand, one by one. +- One same-origin runtime fetch per page, cached across the site; + partial bundle roughly halves the Plotly download. +- Per-figure HTML shrinks substantially (no embedded runtime, no + duplicated post-scripts), so executed `.ipynb` artifacts and built + pages are smaller. +- Versioned docs become self-consistent and archival; no runtime CDN. +- Theme-sync / resize / legend logic lives in one auditable place. +- The multiple-importmap Three.js bug is fixed. + +### Negative / cost + +- Larger change across display, report (verification only), docs build, + and a new vendored asset + build step. +- Vendored runtimes must be kept current, but the bump script + pixi + task (Decision 5) reduce this to editing a pinned version + hash and + running one task; licenses regenerate and an optional `--check` mode + guards against drift. +- The shared loader is now load-bearing for docs rendering; it needs its + own tests and a no-/failed-JS fallback story. + +### Neutral + +- No intended change to public Python API or to how authors write + tutorials; the figures look and behave the same, only faster. + +## Risks and mitigations + +- **Live-notebook rendering.** `SHARED` placeholders need the docs + loader, so they must never reach a live Jupyter session. Settled by + the env-var routing (Decision 2): only the docs notebook-execution + tasks request `SHARED`; an unset variable resolves to `INLINE`. Cover + the resolver with a unit test asserting both the default and the + docs-build override. +- **Report `offline` contract.** Keep + [`project-summary-rendering.md`](../accepted/project-summary-rendering.md) + authoritative (Decision 4); the existing `offline=True` / + `offline=False` report tests must stay green and gain no `SHARED` + behavior. +- **Partial bundle missing a trace type.** Audit every trace/type used + across tutorials and reports before pinning `plotly-cartesian`; fall + back to the full bundle if any `scattergl`/3D/map usage exists. +- **`IntersectionObserver` / no-JS / print.** Provide eager fallback + when the observer is unavailable and when `matchMedia('print')` + matches, plus a `