Closed lan496 closed 4 years ago
Thanks for reporting this, and sorry for taking so much time to fix it. Due to an improper normalization of the representative affine subspace, some Wyckoff positions were listed more than once. Should be fixed in Release 4.1.21.
Observed behaviour
Cryst returns five Wyckoff positions for crystallographic space group No.100(P4bm):
Expected behaviour
The number of Wyckoff positions is inconsistent with International Tables for Crystallography volume A(ITA). In ITA, there are four Wyckoff positions for this space group type. https://it.iucr.org/Ac/ch2o3v0001/sgtable2o3o100/
In the above example, I find
wyckoffs[3]
andwyckoffs[4]
are the same Wyckoff position(Wyckoff letter 4c), sinceWyckoffOrbit(wyckoffs[3])[1]
andWyckoffOrbit(wyckoffs[4])[3]
are actually the same Affine space up to translation.Copy and paste GAP banner (to tell us about your setup)
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