diffpy.structure vs pyobjcryst

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Arnold Paecklar

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Apr 13, 2021, 6:12:15 AMApr 13
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Hello,

I was wondering whether someone might be willing to provide some insight into the difference between diffpy.structure and pyobjcryst?

For example, loading a zeolite framework (see attached cif file) with diffpy.structure generates 144 atoms whereas with pyobjcryst only 108 atoms. The last one corresponds to the actual composition. 

Is there also a way to print out the entire list of atoms and its positions with pyobjcryst similar to e.g. 

stru   = loadStructure('CHA_Framework_IZA.cif')
print(stru)

O= stru[stru.element=='O' ]
print(O.x)

Thank you in advance!

With kind regards,
Arnold

CHA_Framework_IZA.cif
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