HI, Matthew and Bruce and Carlo

As I want to fit a U L3-edge EXAFS spectrum using a crystal structure model of vorlanite (cubic CaUO4), I was not able to load the crystal structure data, with an error message of “could not input the data file because of partial occupancy” or something like this. I believe that the reason is that Ca and U are on the same site (coordination), and they are completely disordered, it is like (Ca,U)O2, a CaF2 structure, and the occupancy for each of Ca and U is 0.5. Is there any way to handling of such crystal structure data in Artemis? Please see the attached crystal data file in cif. Thank you so much for your instruction.

Dien Li

Savannah River National Laboratory