data_Rb2CuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.33
_cell_length_b   4.46
_cell_length_c   13.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2CuBr3
_chemical_formula_sum   'Rb8 Cu4 Br12'
_cell_volume   822.02
_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
  Rb  Rb0  1  0.16  0.35  0.43  1.0
  Rb  Rb1  1  0.17  0.12  0.39  1.0
  Rb  Rb2  1  0.02  0.35  0.24  1.0
  Rb  Rb3  1  0.32  0.12  0.58  1.0
  Rb  Rb4  1  0.5  0.35  0.48  1.0
  Rb  Rb5  1  0.98  0.12  0.33  1.0
  Rb  Rb6  1  0.35  0.35  0.49  1.0
  Rb  Rb7  1  0.84  0.12  0.34  1.0
  Cu  Cu8  1  0.07  0.12  0.29  1.0
  Cu  Cu9  1  0.4  0.12  0.62  1.0
  Cu  Cu10  1  0.26  0.35  0.53  1.0
  Cu  Cu11  1  0.93  0.35  0.2  1.0
  Br  Br12  1  0.02  0.35  0.87  1.0
  Br  Br13  1  0.64  0.12  0.78  1.0
  Br  Br14  1  0.78  0.12  0.93  1.0
  Br  Br15  1  0.83  0.35  0.63  1.0
  Br  Br16  1  0.31  0.12  0.96  1.0
  Br  Br17  1  0.55  0.35  0.89  1.0
  Br  Br18  1  0.88  0.35  0.84  1.0
  Br  Br19  1  0.45  0.12  0.98  1.0
  Br  Br20  1  0.69  0.35  0.05  1.0
  Br  Br21  1  0.83  0.12  0.72  1.0
  Br  Br22  1  0.5  0.35  0.1  1.0
  Br  Br23  1  0.5  0.12  0.19  1.0

data_Rb2CuBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.46
_cell_length_b   13.33
_cell_length_c   13.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Rb2CuBr3
_chemical_formula_sum   'Rb8 Cu4 Br12'
_cell_volume   822.02
_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
  Rb  Rb0  2  0.38  0.32  0.42  1.0
  Rb  Rb1  2  0.38  0.17  0.43  1.0
  Rb  Rb2  2  0.38  0.5  0.48  1.0
  Rb  Rb3  2  0.38  0.65  0.67  1.0
  Cu  Cu4  2  0.38  0.4  0.38  1.0
  Cu  Cu5  2  0.38  0.74  0.71  1.0
  Br  Br6  2  0.38  0.12  0.02  1.0
  Br  Br7  2  0.38  0.17  0.81  1.0
  Br  Br8  2  0.38  0.98  0.87  1.0
  Br  Br9  2  0.38  0.64  0.05  1.0
  Br  Br10  2  0.38  0.78  0.07  1.0
  Br  Br11  2  0.38  0.83  0.28  1.0

Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu Br Br Br Br Br Br Br Br Br Br Br Br
Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu Br Br Br Br Br Br Br Br Br Br Br Br 0 1 o o o 2 11 - o o 2 8 o o o 3 10 o o o 3 9 o o o 4 6 o o o 5 8 + o o 5 7 o o o 6 10 o o o 12 18 - o o 13 17 o o o 13 21 o o o 13 14 o o o 14 20 o o + 14 18 o o o 15 21 o o o 16 19 o o o 17 19 o o o 17 20 o o + 18 21 o o o 19 22 o o + 20 22 o o o 22 23 o o o 