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Issues with CIF file #44

@rohanpok

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@rohanpok

Hi,
I found that some cif files are not working on diffpy-cmi but perfectly working with PDFgui. Also interestingly, it worked when I exported it from PDFgui. Can somebody help me with this?
I'm attaching the cif files for reference (the problem is with tet_ZrO2.cif).

Thanks

CIF.zip

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sbillinge

sbillinge commented on Jan 13, 2020

@sbillinge
Contributor

Thanks @rohanpok .

seanguth

seanguth commented on Mar 9, 2021

@seanguth

Hello,
I have been processing CIF files to produce PDFs using the diffpy-cmi script as well. The errors I get are that certain expressions for ions, such as C4+, C2+, Mo1+, and In2+ are not recognized as ions. These expressions do not seem to differ in syntax from the expressions for the ions that are not giving an error. Is the problem with the CIF file or with the script?

Thanks.

added this to the 3.4.0-rc.0 release milestone on Jun 27, 2025
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          Issues with CIF file · Issue #44 · diffpy/diffpy.structure