Incorrect unit cell expansion

diffpy / libdiffpy

DiffPy C++ library for calculation of PDF and other real-space quantities

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Incorrect unit cell expansion #19

Closed pavoljuhas closed 6 years ago

pavoljuhas commented 6 years ago

CrystalStructureAdapter constructed from this COD entry 9016488.cif gives totalOccupancy of 6, but it should be 4.

pavoljuhas commented 6 years ago

~~Seems like an issue of libobjcryst.~~ It was incorrect handling of inversion - see #20.

TODO

[x] scan COD CIFs for entries that have non-matching expansion

Most entries match. Differences occur for very close non-overlapping sites and for cases where symmetry operations in the CIF file conflict with spacegroup name entry.