[Wien] Symmetry in SG Fm3c

[Caroline Röhr]

dear peter, antoine and others.

thanks for your quick answer. you are completly right and I am
relieved, that there is _no_ problem with the symmetry in
the space group (because all calculations converged well, results
look nice, NN is  ok......)
my problem was, that I could not see any system in the generation
of the symmetry operations and the problem with AIM seem to
have something to do with this matrices. sorry.

> So at the moment I recommend as a quick fix either to change the symmetry 
> operations by hand (as you have almost done), or change the position of 
O.K. In this case, can you give any advise, which one of the many (4 for each 
of the 48 SO) possible  translations we should use? I fear, it depends on the 
values of the atomic parameters too (transforming coordinates back to the
unit cell resp. primitive cell of the conventional F cell)?  Or is it just the 
difference of the two different rotdef programs and may be seen from
the program sources?

Many thanks in advance and sorry again

Caroline.