[Ifeffit] How Artemis handle crystal structure data with partial occupancy in vorlanite (cubic CaUO4)

[Matt Newville]

Hi Dien,

Yes, basically Artemis / Atoms cannot handle partial occupancy for
crystallographic sites because partial occupancy is not readily translated
to a cluster of atoms.  So, what you have to do is start with a CIF without
fractional occupancy, say that has only Ca or only U in that site, and
generate a cluster of atoms from it.  Then, you can (and here, have to)
edit that cluster of atoms to replace some of the Ca/U with U/Ca.  Which
ones, and how many, is up to you.

--Matt
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