[Ifeffit] D-Atoms program, common positions and occupancies

[Moneeb Shatnawi]

Dear Bruce Ravel,
Hello,
 I am Moneeb Shatnawi from the University of Jordan. I have a question and I appreciate your help in advance.
 I have installed the Demeter program (version 0.9.18) and I tried to use your (D)Atoms program using the attached input files.

When I try to run atoms, I get a warning message stating that two sites generate one or more common positions and their occupancies sum to more than 1. (attached also the warning message that I got).
If I ignore this warning message and try to run FEFF, the program crashes.
When I change the space group to P 1 (as indicated by the message) , the program runs well.
My question is, could you please figure out the problem with these input files, so that I can run them with the correct space group?
Thank you so much in advance,
 Moneeb
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