data_Rb4PbBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   89.8
_cell_angle_beta   89.8
_cell_angle_gamma   89.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4PbBr6
_chemical_formula_sum   'Rb8 Pb2 Br12'
_cell_volume   900.67
_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
  Rb  Rb0  1  0.0  0.0  0.2  1.0
  Rb  Rb1  1  0.0  0.0  0.59  1.0
  Rb  Rb2  1  0.76  0.53  0.99  1.0
  Rb  Rb3  1  0.58  0.4  0.99  1.0
  Rb  Rb4  1  0.66  0.06  0.99  1.0
  Rb  Rb5  1  0.24  0.47  0.79  1.0
  Rb  Rb6  1  0.42  0.6  0.79  1.0
  Rb  Rb7  1  0.34  0.94  0.79  1.0
  Pb  Pb8  1  0.0  0.0  0.0  1.0
  Pb  Pb9  1  0.0  0.0  0.39  1.0
  Br  Br10  1  0.89  0.68  0.17  1.0
  Br  Br11  1  0.55  0.38  0.17  1.0
  Br  Br12  1  0.56  0.93  0.17  1.0
  Br  Br13  1  0.36  0.68  0.42  1.0
  Br  Br14  1  0.08  0.38  0.42  1.0
  Br  Br15  1  0.56  0.94  0.42  1.0
  Br  Br16  1  0.11  0.32  0.62  1.0
  Br  Br17  1  0.45  0.62  0.62  1.0
  Br  Br18  1  0.44  0.07  0.62  1.0
  Br  Br19  1  0.64  0.32  0.37  1.0
  Br  Br20  1  0.44  0.06  0.37  1.0
  Br  Br21  1  0.92  0.62  0.37  1.0

data_Rb4PbBr6
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   89.8
_cell_angle_beta   89.8
_cell_angle_gamma   89.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4PbBr6
_chemical_formula_sum   'Rb8 Pb2 Br12'
_cell_volume   900.67
_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
  Rb  Rb0  1  0.0  0.0  0.41  1.0
  Rb  Rb1  1  0.0  0.0  0.8  1.0
  Rb  Rb2  1  0.06  0.66  0.21  1.0
  Rb  Rb3  1  0.4  0.58  0.21  1.0
  Rb  Rb4  1  0.47  0.24  0.01  1.0
  Rb  Rb5  1  0.53  0.76  0.21  1.0
  Rb  Rb6  1  0.6  0.42  0.01  1.0
  Rb  Rb7  1  0.94  0.34  0.01  1.0
  Pb  Pb8  1  0.0  0.0  0.0  1.0
  Pb  Pb9  1  0.0  0.0  0.61  1.0
  Br  Br10  1  0.06  0.44  0.58  1.0
  Br  Br11  1  0.07  0.44  0.83  1.0
  Br  Br12  1  0.32  0.11  0.83  1.0
  Br  Br13  1  0.32  0.64  0.58  1.0
  Br  Br14  1  0.38  0.08  0.63  1.0
  Br  Br15  1  0.38  0.55  0.38  1.0
  Br  Br16  1  0.62  0.45  0.83  1.0
  Br  Br17  1  0.62  0.92  0.58  1.0
  Br  Br18  1  0.68  0.36  0.63  1.0
  Br  Br19  1  0.68  0.89  0.38  1.0
  Br  Br20  1  0.93  0.56  0.38  1.0
  Br  Br21  1  0.94  0.56  0.63  1.0

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