[ase-users] Spacegroup matrices - problem?

[Ante.Bilic at data61.csiro.au]

Hello,

Looks like some space groups with 2 settings have incorrect rotation/translation matrices.
For example:

sg1 = spacegroup.Spacegroup(7, setting=1);
sg1.get_symop()

[(array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]]),
  array([ 0.,  0.,  0.])),
 (array([[ 1,  0,  0],
       [ 0, -1,  0],
       [ 0,  0,  1]]),
  array([ 0. ,  0. ,  0.5]))]

And that looks fine, since the general positions are given by (x,y,z) and (x,-y,z+1/2).
However, the setting 2:

sg2 = spacegroup.Spacegroup(7, setting=2)
sg2.get_symop()

[(array([[1, 0, 0],
       [0, 1, 0],
       [0, 0, 1]]),
  array([ 0.,  0.,  0.])),
 (array([[ 1,  0,  0],
       [ 0, -1,  0],
       [ 0,  0,  1]]),
  array([ 0.5,  0. ,  0.5]))]

This appears wrong, since the general positions are given  by   (x,y,z) and (x+1/2,y,-z).
Instead of cyclic permutation x->y, y->z, z->x someone simply copied the rotation matrices from the setting 1.
The translation also seems wrong.
So far I have found the problem in space groups number 5, 7, 8, 9, 12, 13, 14 and 15.
Can someone please check the setting 2 for the all groups with 2 settings.

Thanks,
Mr Ant