[Wien] Cases of different occupancies of the same crystallographic site by different kinds of atoms

[Alexios P. Douvalis]

Hi all
    Can someone give me some suggestion on how to insert in the . struct 
file different occupancies of the same crystallographic site by a number 
of different kinds of atoms (e.g. substitution cases like Fe2-xCrxO3, 
Fe3-xZnxO4 etc...). Do I have to use the supercell program? Can this be 
done through the w2web interface? I couldn't find something related to 
this issue on the 'StructGen' interface. Do I have to edit the .struct 
file? What about vacancies (occupancy <1)?

Thanks in advance

A.P. Douvalis

-- 
Dr. Alexios P. Douvalis
Assistant Professor
Physics of Materials Laboratory
Physics Department
University of Ioannina
45110 Ioannina
Greece

Tel:+302651008461
Fax:+302651008690
e-mail:adouval at cc.uoi.gr