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evo-crystallography-wyckoff-analysis

Parses CIF files using pymatgen, performs space group symmetry analysis via SpacegroupAnalyzer, and extracts Wyckoff position letters, multiplicities, and representative atom fractional coordinates from the symmetrized structure.

tasks-evolved/crystallographic-wyckoff-position-analysis/environment/skills/evo-crystallography-wyckoff-analysis/SKILL.md

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Sep 10, 2026
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# evo-crystallography-wyckoff-analysis

Analyzes CIF files for Wyckoff position multiplicities and coordinates.

## Dependencies
- evo-crystallography-fraction-format (for coordinate rationalization)
- pymatgen >= 2025.10.7
- sympy >= 1.14.0

## Key Functions

- `load_structure_from_cif(filepath, primitive=False)` - Load CIF file to Structure
- `get_symmetrized_structure(structure, symprec=0.1)` - Get symmetrized structure
- `extract_wyckoff_multiplicities(sym_struct)` - Get {letter: multiplicity} dict