data_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   54.69
_cell_angle_beta   54.69
_cell_angle_gamma   54.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrO3
_chemical_formula_sum   'Ti2 Cr2 O6'
_cell_volume   104.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti8  1  0.0  0.0  1.0  1.0
  Ti  Ti9  1  0.0  0.0  0.05  1.0
  Cr  Cr0  1  0.0  0.0  0.15  1.0
  Cr  Cr1  1  0.0  0.0  0.9  1.0
  O  O2  1  0.2  0.4  0.17  1.0
  O  O3  1  0.02  0.49  0.17  1.0
  O  O4  1  0.78  0.11  0.17  1.0
  O  O5  1  0.22  0.89  0.87  1.0
  O  O6  1  0.98  0.51  0.87  1.0
  O  O7  1  0.8  0.6  0.87  1.0

data_TiCrO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.52
_cell_angle_alpha   62.66
_cell_angle_beta   62.66
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiCrO3
_chemical_formula_sum   'Ti2 Cr2 O6'
_cell_volume   104.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  2  0.0  0.47  0.03  1.0
  Cr  Cr1  2  0.0  0.37  0.13  1.0
  O  O2  2  0.11  0.65  0.96  1.0
  O  O3  2  0.4  0.65  0.24  1.0
  O  O4  2  0.49  0.65  0.35  1.0

Ti Ti Cr Cr O O O O O O