[Wien] Chalcopyrite structure

[Stefaan Cottenier]

> I was trying to set up the chalcopyrite structure of CdGeP,
> with 8 atoms in the primitive cell (2 Cd atoms, 2 Ge atoms
> and 4 P atoms.) The space group 122 was used. I generated
> the structure with 3 inequivalent atoms (Cd, Ge, and P.)
> After putting all the positions of the 3 atoms, Wien gives me
> 12 (2 Cd, 2 Ge and 8 P) instead of only 8 atoms. Is this correct?
>  
>
Probably not. It looks like you made a typing error such that a 8c or 8d 
position for P is misinterpreted as 16e. As you said you have put in 
"all the positions": remember that if you select the space group in 
w2web, you should put only one position per inequivalent atom. All the 
others are generated by the program (which avoids typing errors).

Stefaan


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