Examine the output from symmetry. It should be obvious that you need local rotation matrices for both, Ti and O:
.... Titanium operation # 1 1 Titanium operation # 2 -1 Titanium operation # 5 2 || z Titanium operation # 6 m n z Titanium operation # 12 m n 110 Titanium operation # 13 m n -110 Titanium operation # 18 2 || 110 Titanium operation # 19 2 || -110 pointgroup is mmm (neg. iatnr!!) axes should be: m n z, m n y, m n x
This output tells you, that for Ti a mirror plan normal to z is
present, but the mirror planes normal to x and y are missing.
Instead, they are normal to the (110) plane and thus you need to
rotate x, y by around the z axis. (The required choice of the
coordinate system for mmm symmetry is also given in Table
7.2)
.... Oxygen operation # 1 1 Oxygen operation # 6 m n z Oxygen operation # 13 m n -110 Oxygen operation # 18 2 || 110 pointgroup is mm2 (neg. iatnr!!) axes should be: 2 || z, m n y
For O the 2-fold symmetry axes points into the (110) direction instead of z. The appropriate rotation matrices for Ti and O are: