Nic,
I think that you have rediscovered something many of us have found before you. If your fit is wonky -- an E0 of >50 for instance -- that usually means you have made a mistake in your starting structure.
In this case, there was a problem in the crystal data. Sonetimes one presumes, say, a sulfide when the sample is actually oxidized. Sometimes one makes the absorption edge mistake I suggested.
The moral is that, if your fits are wonky, that is usually telling you something about your initial assumptions. To say that another way, a screwy fit is usually useful information and a hint that you need to reexamine your work carefully.
I also want to point out that when you described your problem in words, you got a bunch of interesring, but ultimately unhelpful guesses. When you provided enough information that someone else could reproduce the problem, Dominic was able to provide you the right answer.
That's a lesson for everyone reading this email!
B
--
Dominik Samuelis
Thank you all the suggestions.
I believe the ATOM model used is representative of what it should be. I generated the FEFF file from the CIF file from the American Mineralogist X'stal DB. The generated FEFF has the edge L3 that should be fine. A simple summation of the scatter paths does roughly produce the pattern for the sample, except for the amplitudes.
The enot was found to be 53.8995 +/- 2.7632.
I have also included the .prj and .apj files for your inspection.
Regards,
Nic
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-- Dr. Dominik Samuelis d.samuelis@fkf.mpg.de Max-Planck-Institut für Festkörperforschung Max Planck Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany Phone +49-711-689-1769 Fax +49-711-689-1722 Web http://www.fkf.mpg.de/maier/