[sdpd] atom occupation in fullprof examples

[Hamid Mutaalim <hamdane99...@yahoo.com>]

Dear all,
I have some questions about atoms occupation in some
example found with Fullprof program (November04):

1-In tbbaco.pcr file
The formula of the compound is Tb2BaCoO5 but in atoms
refinements the occ. given are
Ba--0.125
Tb--0.250
Co--0.125
O1--0.5
O2--0.125
>From these cccupations values and Wyckoff sites
multiplicity , I found different formula from the
above formula.Is it correct? any explanation

2-In some example the occupation is 0.00238, it is
very near to zero: is there any meaning for this value

3- In Si3N4r.pcr file, we have the following occ.
values:
Si1--3.00
Si2--3.00
N1--3.00
N2--3.00
I am thinking that the occupation value must be always
between 0 and 1. How to explain this.

Thank you for your informations
Hamid
 



		
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