Hello, I have a problem when I import Nb3Cl8 .cif file to Profex. Below are the atom positions and the problem is about Cl3 atom. Cl1: (0.333333, 0.666667, 0.143800) matching Wyckoff d (1/3, 2/3, z) Cl2: (0.333333, 0.666667, 0.598700) matching Wyckoff d (1/3, 2/3, z) Cl3: (0.164500, 0.329100, 0.363000) not matching Wyckoff i (x, -x, z) Cl4: (0.831900, 0.168100, 0.120120) matching Wyckoff i (x, -x, z) Nb1: (0.527830, 0.472170, 0.253050) matching Wyckoff i (x, -x, z) --> Non-matching Wyckoff symbols detected. Discarded.
I want to know how can I fix it.
When Profex tries to determine the space group and setting, it compares the site coordinates and Wyckoff symmetries in the CIF file with the potential candidates in an internal database. It may test a few candidate settings and discard all but one if there is a mismatch between coordinates in the CIF file and site symmetry in the internal database for a given Wyckoff position. It should end up finding a matching solution, though. If not, it could be a problem in the CIF file or in Profex.
If you can't get it to work, please go to the Profex website, find the support e-mail address, and send me the CIF file using the support address.
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