[QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

[Michal Husak]

Problem solved on my side ...
I apology for disturbing :-).
The CSD Mercury software added to the CIF file 
from some reason some symmetry generated atoms ...
It probably try to save the whole molecule (1/2 
generated by mirror operation) = create incorrect 
cif with duplicated atoms positions ...
So e.g. one O atoms was found in the file 2x (but 
with different x,y,z so manual identification was complex)...
It error was clear from total number of symmetry 
independent atoms in the CIF (correct 40 , incorrect  73) ...

I can confirm QE had correctly identified the Zn, 
S, C placed on the mirror operation symmetry and it did not
generated them 4x, but correctly 2x


>It tells me atom 7 and 150 overlap, 7 should be
>
>O -0.503 0.4513 0.3517
>
>As for 150 I don’t know, not very easy to spot in a short time.
>
>Pietro