Hi,
I am currently playing with CIF files in Gnome Crystal, and I need some
support for space groups. My idea is that we might add a description of
all the space groups in BODR, and appropriate code to use them in
OpenBabel (and may be CDK).
The file might be an xml file with content such as:
<group id="1" HM="P 1" Hall="P 1">
<transform>x,y,z</transform>
</group>
<group id="2" HM="P -1" Hall="-P 1">
<transform>x,y,z</transform>
<transform>-x,-y,-z</transform>
</group>
...
Any comment(s)?
We might have an analogous file for point groups too.
Best regards,
Jean Bréfort
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