The hexagonal lattice metric (two equal axes at 60/120 deg, both perpendicular to the
third) is also satisfied by its ortho-hexagonal C-centred supercell, so the
geometry-keyed LatticeSearch lands a metrically-hexagonal lattice on the C-orthorhombic
setting. The -S path already re-expresses it (HexagonalConventional) keyed on the
supplied space group; do the same de-novo, keyed on the metric of the reduced PRIMITIVE
cell (rhombohedral lattices have a rhombohedral primitive cell and are unaffected).
cytC (P3121) now indexes de-novo as hexagonal 83.8/83.8/88.6 gamma=120 and merges in
P3121 (CC1/2 99.7%, ISa 13.1), for both test crystals, instead of the orthohexagonal
C2/P1. lysoC/InsI3/InsH3 unchanged.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
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