data_CsTiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93
_cell_length_b   7.93
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTiBr3
_chemical_formula_sum   'Cs2 Ti2 Br6'
_cell_volume   339.4
_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
  Cs  Cs0  1  0.97  0.29  0.67  1.0
  Cs  Cs1  1  0.0  0.58  0.56  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.11  1.0
  Br  Br4  1  0.06  0.77  0.67  1.0
  Br  Br5  1  0.0  0.2  0.67  1.0
  Br  Br6  1  0.91  0.1  0.56  1.0
  Br  Br7  1  0.94  0.77  0.67  1.0
  Br  Br8  1  0.03  0.1  0.56  1.0
  Br  Br9  1  0.97  0.67  0.56  1.0

data_CsTiBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.22
_cell_length_b   7.93
_cell_length_c   7.93
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTiBr3
_chemical_formula_sum   'Cs2 Ti2 Br6'
_cell_volume   339.4
_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
  Cs  Cs0  1  0.56  0.0  0.58  1.0
  Cs  Cs1  1  0.67  0.97  0.29  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.11  0.0  0.0  1.0
  Br  Br4  1  0.56  0.03  0.1  1.0
  Br  Br5  1  0.56  0.91  0.1  1.0
  Br  Br6  1  0.56  0.97  0.67  1.0
  Br  Br7  1  0.67  0.0  0.2  1.0
  Br  Br8  1  0.67  0.06  0.77  1.0
  Br  Br9  1  0.67  0.94  0.77  1.0

Cs Cs Ti Ti Br Br Br Br Br Br
Cs Cs Ti Ti Br Br Br Br Br Br 0 5 + o o 1 9 - o o 2 3 o o o 4 9 - o o 4 7 - o o 5 6 - o o 6 8 + o o 