Can anyone help me with a CIF file for Pyrrhotite 4C. The CIF output from ICSD #42491 gives SG 15 setting F12/d1 which is not recognized by TOPAS. I found an entry in the ICDD database from the Linus Pauling file which shows the setting A12/A1 but when the CIF file is exported the same unrecognizable F12/d1 appears. How can I convert this CIF file to something that does not crash TOPAS.
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