Hi all, I've noticed that cycling cif files through obabel does not preserve fractional coordinates. Namely, if I run
obabel CoMOF74.cif -O cycled.cif the output coordinates are cartesian. The source<https://github.com/openbabel/openbabel/blob/master/src/formats/cifformat.cpp>reads like it should output fractional, but I can't figure out how to get that behavior working. Can anyone help? Thanks! Pat
CoMOF74.cif
Description: Binary data
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