Author Topic: CIF files help  (Read 12 times)


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CIF files help
« on: April 17, 2019, 02:35:56 PM »
What software do people use to successfully manipulate .cif files and get them to work with raspa? I've tried fairly simple things (like read in the FAU_SI.cif provided with raspa, convert it to P1, and export it back to .cif) and they seem to not work; sometimes with useful error messages and sometimes not. Besides Materials Studio which I don't have access to, what software works reliably? I've tried Avogadro and VESTA without success. They usually read each other's exported files or those included with raspa, but raspa does not read theirs. Does anyone have any tricks, hints, reports of idiosyncrasies, recommendations, or things to watch out for?

As an example (but I am really looking for general help), the FAU --> P1 in VESTA exercise above yielded the .cif shown below (and attached), but gave "ERROR in cif-file: no proper space group definition found" (after reporting tons of "unknown" lines) even though it has two lines relating to the space group. (Sorry: I couldn't get attachments to work).





_chemical_name_common                  'FAU'
_cell_length_a                         24.34500
_cell_length_b                         24.34500
_cell_length_c                         24.34500
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

   'x, y, z'

   O1         1.0     0.895800      0.104200      0.000000     Biso  1.000000 O

Thanks for any help.