[Ifeffit] co-ordination number for given shell

[Jatinkumar Rana]

Dear Ifeffit users,

I am working on EXAFS analysis of a mineral Arrojadite. It has very very 
complicated crystal structure. I have measured EXAFS in fluoresence mode 
on Mn and Fe edge. The mineral contains Mn and Fe as divalent cations 
distributed over 7 different atomic positions e.g. 3 different Mn atomic 
position (Mn1, Mn2 and Mn3) and 4 different Fe position (Fe4, Fe5, Fe6, 
Fe7).

My question is :

How do i know that How many paths should i take into consideration to 
fit 1st shell, 2nd shell and 3rd shell.. ??

I have rough idea that the first shell is octahedral Oxygen ions. I 
tried fitting first shell taking into account first 6 Oxygen paths and 
it gave reasonably good fit to first shell.

But the confusion is how to consider paths for 2nd Shell, 3rd shell....etc.

Your feedback is highly appreciated.

P.S. I have attached artemis file (both Fe and Mn edge) with this mail 
for your reference.

Best regards,
Jatin
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