data_CsBi2Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   9.84
_cell_length_c   10.84
_cell_angle_alpha   75.92
_cell_angle_beta   83.55
_cell_angle_gamma   76.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBi2Br7
_chemical_formula_sum   'Cs2 Bi4 Br14'
_cell_volume   784.66
_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  0.42  0.98  0.31  1.0
  Cs  Cs1  1  0.94  0.0  0.19  1.0
  Bi  Bi2  1  0.07  0.65  0.56  1.0
  Bi  Bi3  1  0.3  0.33  0.94  1.0
  Bi  Bi4  1  0.18  0.01  0.86  1.0
  Bi  Bi5  1  0.18  0.96  0.64  1.0
  Br  Br6  1  0.34  0.37  0.53  1.0
  Br  Br7  1  0.03  0.61  0.97  1.0
  Br  Br8  1  0.37  0.47  0.32  1.0
  Br  Br9  1  1.0  0.51  0.18  1.0
  Br  Br10  1  0.54  0.94  0.09  1.0
  Br  Br11  1  0.83  0.04  0.41  1.0
  Br  Br12  1  0.65  0.74  0.75  1.0
  Br  Br13  1  0.71  0.24  0.75  1.0
  Br  Br14  1  0.81  0.33  0.73  1.0
  Br  Br15  1  0.56  0.65  0.77  1.0
  Br  Br16  1  0.55  0.66  0.95  1.0
  Br  Br17  1  0.81  0.32  0.55  1.0
  Br  Br18  1  0.37  0.13  0.7  1.0
  Br  Br19  1  1.0  0.85  0.8  1.0

data_CsBi2Br7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.82
_cell_length_b   9.84
_cell_length_c   10.84
_cell_angle_alpha   75.92
_cell_angle_beta   83.55
_cell_angle_gamma   76.3
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsBi2Br7
_chemical_formula_sum   'Cs2 Bi4 Br14'
_cell_volume   784.66
_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
  Cs  Cs0  2  0.24  0.49  0.06  1.0
  Bi  Bi1  2  0.0  0.52  0.61  1.0
  Bi  Bi2  2  0.11  0.84  0.69  1.0
  Br  Br3  2  0.16  0.88  0.28  1.0
  Br  Br4  2  0.18  0.98  0.07  1.0
  Br  Br5  2  0.18  0.64  0.45  1.0
  Br  Br6  2  0.35  0.45  0.84  1.0
  Br  Br7  2  0.37  0.17  0.7  1.0
  Br  Br8  2  0.37  0.16  0.52  1.0
  Br  Br9  2  0.47  0.25  0.5  1.0

Cs Cs Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br Br Br