I have a question concerning finding Wyckoff position of molecules in the asymmetric unit along with the symmetry of this position. The only function which I have found in API that could be useful is crystals.atoms_on_special_positions which gives information about the atoms lying on Wyckoff position. Unfortunately, this function returns information only when atom lies on the symmetry element but it does not consider a possibility that a molecule has symmetry of Wyckoff position (different than 1) and no atom lies on the symmetry element. 

The other thing is information about the symmetry of this position. I am aware that I can get information about the symmetry operator but it does not directly inform about the symmetry of the special position which can be just -1 or sth more complicated as 222, 4/m etc. 

Are you aware of any function implemented in CSD API which could help both finding Wyckoff position and its symmetry?

Thank you in advance,




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