data_CsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.1
_cell_length_b   6.58
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBr3
_chemical_formula_sum   'Cs4 Br12'
_cell_volume   640.89
_cell_formula_units_Z   4
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  Cs12  1  0.9  0.94  0.21  1.0
  Cs  Cs13  1  0.85  0.94  0.25  1.0
  Cs  Cs14  1  0.25  0.65  0.39  1.0
  Cs  Cs15  1  0.2  0.65  0.43  1.0
  Br  Br0  1  0.85  0.65  0.02  1.0
  Br  Br1  1  0.27  0.94  0.53  1.0
  Br  Br2  1  0.62  0.65  0.34  1.0
  Br  Br3  1  0.67  0.65  0.11  1.0
  Br  Br4  1  0.32  0.94  0.93  1.0
  Br  Br5  1  0.79  0.65  0.43  1.0
  Br  Br6  1  0.31  0.94  0.2  1.0
  Br  Br7  1  0.78  0.65  0.71  1.0
  Br  Br8  1  0.43  0.94  0.53  1.0
  Br  Br9  1  0.48  0.94  0.29  1.0
  Br  Br10  1  0.83  0.65  0.11  1.0
  Br  Br11  1  0.26  0.94  0.61  1.0

data_CsBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.58
_cell_length_b   9.64
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsBr3
_chemical_formula_sum   'Cs4 Br12'
_cell_volume   640.89
_cell_formula_units_Z   4
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
  Cs  Cs0  2  0.35  0.07  0.2  1.0
  Cs  Cs1  2  0.35  0.11  0.15  1.0
  Br  Br2  2  0.35  0.03  0.57  1.0
  Br  Br3  2  0.35  0.11  0.74  1.0
  Br  Br4  2  0.35  0.39  0.73  1.0
  Br  Br5  2  0.35  0.7  0.79  1.0
  Br  Br6  2  0.35  0.79  0.62  1.0
  Br  Br7  2  0.35  0.79  0.78  1.0

Cs Cs Cs Cs Br Br Br Br Br Br Br Br Br Br Br Br
Cs Cs Cs Cs Br Br Br Br Br Br Br Br Br Br Br Br 0 1 o o o 2 3 o o o 4 14 o o o 4 11 o o - 5 15 o o o 5 12 o o o 6 13 o o o 6 7 o o o 6 9 o o o 7 14 o o o 8 15 o o o 8 10 o o + 9 11 o o o 10 13 o o o 12 13 o o o 