[CP2K-user] Crystal Structure Occupancy in CIF

snkhan snk... at gmail.com
Tue Mar 5 18:21:30 UTC 2019

Dear CP2Ker

I am simulation a ferrite by converting the Cif into XYZ using mercury. The 
number of dopant that replace the Fe is quantified in CIF by the term 
OCCUPANCY.  The equivalent XYZ file have the dopant and the Fe at the same 
location that does not make sense.

Do i need to manually modify the XYZ file or i am missing something.

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