Home Forums crystallography cif files Problem

Viewing 7 posts - 1 through 7 (of 7 total)
  • Author
    Posts
  • #7224
    Arthur Adriaens
    Participant

    I downloaded the first file that came up, 9005948, this however couldn’t be converted and was probably badly labeled as cif2cell gave errors like “Si2a is not an element”. However I then downloaded 9012779 of the neptunite (which was measured in 2007, so probably also more accurate) and this file did work.

    #7235
    Ine Vanysacker
    Participant

    I had the same problem

    #7238
    Fabiana
    Participant

    Open your structure with vesta.

    #7324
    biao
    Participant

    I had the same problem with cif files from Kunz et al., 1991. But I modified the cif file a bit: remove the “a” in the name of elements and the modified cif file should work with cif2cell. I hope this trick will help you.

    The warning looks like this:
    ***Warning: Si2a is not a chemical element.
    ***Warning: Si3a is not a chemical element.
    ***Warning: Si4a is not a chemical element.
    ***Warning: O1a is not a chemical element.
    ***Warning: O2a is not a chemical element.
    ***Warning: O3a is not a chemical element.
    ***Warning: O4a is not a chemical element.
    ***Warning: O5a is not a chemical element.
    ***Warning: O6a is not a chemical element.
    ***Warning: O7a is not a chemical element.
    ***Warning: O8a is not a chemical element.
    ***Warning: O9a is not a chemical element.
    ***Warning: O10a is not a chemical element.
    ***Warning: O11a is not a chemical element.
    ***Warning: O12a is not a chemical element.
    ***Warning : Site occupancies not found, assuming all occupancies = 1.
    ***Error: Chemical composition of the generated cell differs from that given
    by _chemical_formula_sum. Use –force to generate a cell anyway.

    #8298
    Salma NAIMI
    Participant

    You have to do some modifications inside the cif file. Remove the character in front of atom symbols, for example instead of ‘Si2a’ remove the character ‘a’ and write just ‘Si2’ (you have to do that for all the atomic symbols) then save the modification and the file will work.

    • This reply was modified 1 year, 1 month ago by Salma NAIMI.
    #8781
    Mahsab Al Rahman
    Participant

    Thank you for your suggestion. It solved the import issue.

    #9913

    My solution:
    1. Open the CIF file using VESTA
    2. Then export data as new CIF file
    3. Use the new CIF file. Error gone.

Viewing 7 posts - 1 through 7 (of 7 total)
  • You must be logged in to reply to this topic.
Scroll to Top