Just a comment: typically the A and B atoms cluster with a given NN
distribution function to help set the
structure. In our experience the results from FEFF are often not very
sensitive to the distribution but you
can try a couple of sample distributions to check this.\
John
On Tue, Apr 28, 2020 at 9:29 AM 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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