[Ifeffit] How to use ATOM on this file?

Ravel, Bruce bravel at bnl.gov
Sun May 6 07:40:26 CDT 2012

As Darek said, your issue is that you have crystal data which has sites of mixed occupancy.  Read the Ifeffit FAQ entry on this topic at


Question #15 on that page is the one you are looking for.


From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Wei Li [weili at udel.edu]
Sent: Friday, May 04, 2012 10:50 PM
To: XAFS Analysis using Ifeffit
Subject: [Ifeffit] How to use ATOM on this file?

Hello, Bruce,

I have a *.cif, in which structure contains Zn and Al in the same site but diferent ratio. I cannot use ATOM to build a cluster for Feff. I am wonder if you could figure this out. Thanks in advance!

best wishes
Wei Li

Wei Li

Postdoc researcher
Environmental Soil Chemistry Group
Delaware Environmental Institute
University of Delaware, Newark,19713

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