Yes, this space group has 2 different settings.
Wien2k needs the one with inversion symmetry (it has a (-x,-y,-z)
operation (in the general 16h position), while the wrong setting has a
(1/2-x,1/2-y,1/2-z) instead.
when you compare the positions, you also see what you have to change:
2a:
On Thu, Mar 26, 2015 at 02:51:13PM +0100, Ary Ferreira wrote:
Please,
I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
and
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