data_Pb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   22.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Br
_chemical_formula_sum   'Pb16 Br8'
_cell_volume   947.81
_cell_formula_units_Z   8
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
  Pb  Pb8  1  0.0  1.0  0.26  1.0
  Pb  Pb9  1  0.46  1.0  0.55  1.0
  Pb  Pb10  1  0.46  1.0  0.86  1.0
  Pb  Pb11  1  0.0  1.0  0.95  1.0
  Pb  Pb12  1  0.73  1.0  0.4  1.0
  Pb  Pb13  1  0.46  0.0  0.4  1.0
  Pb  Pb14  1  0.27  1.0  0.4  1.0
  Pb  Pb15  1  0.73  1.0  0.0  1.0
  Pb  Pb16  1  0.46  0.0  0.0  1.0
  Pb  Pb17  1  0.27  1.0  0.0  1.0
  Pb  Pb18  1  0.24  0.02  0.1  1.0
  Pb  Pb19  1  0.0  0.97  0.1  1.0
  Pb  Pb20  1  0.76  0.02  0.1  1.0
  Pb  Pb21  1  0.23  0.98  0.7  1.0
  Pb  Pb22  1  0.46  0.03  0.7  1.0
  Pb  Pb23  1  0.7  0.98  0.7  1.0
  Br  Br0  1  0.0  0.0  0.53  1.0
  Br  Br1  1  0.0  0.0  0.27  1.0
  Br  Br2  1  0.0  0.0  0.13  1.0
  Br  Br3  1  0.0  0.0  0.68  1.0
  Br  Br4  1  0.0  1.0  0.77  1.0
  Br  Br5  1  0.46  1.0  0.03  1.0
  Br  Br6  1  0.46  1.0  0.17  1.0
  Br  Br7  1  0.0  1.0  0.63  1.0

data_Pb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   22.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Br
_chemical_formula_sum   'Pb16 Br8'
_cell_volume   947.81
_cell_formula_units_Z   8
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
  Pb  Pb0  1  -0.0  1.0  0.26  1.0
  Pb  Pb1  1  -0.0  1.0  0.95  1.0
  Pb  Pb2  1  -0.0  0.97  0.1  1.0
  Pb  Pb3  1  0.23  0.98  0.7  1.0
  Pb  Pb4  1  0.24  0.02  0.1  1.0
  Pb  Pb5  1  0.27  1.0  -0.0  1.0
  Pb  Pb6  1  0.27  1.0  0.4  1.0
  Pb  Pb7  1  0.46  1.0  0.55  1.0
  Pb  Pb8  1  0.46  1.0  0.86  1.0
  Pb  Pb9  1  0.46  0.0  0.0  1.0
  Pb  Pb10  1  0.46  0.0  0.4  1.0
  Pb  Pb11  1  0.46  0.03  0.7  1.0
  Pb  Pb12  1  0.7  0.98  0.7  1.0
  Pb  Pb13  1  0.73  1.0  -0.0  1.0
  Pb  Pb14  1  0.73  1.0  0.4  1.0
  Pb  Pb15  1  0.76  0.02  0.1  1.0
  Br  Br16  1  -0.0  1.0  0.63  1.0
  Br  Br17  1  -0.0  1.0  0.77  1.0
  Br  Br18  1  0.0  0.0  0.13  1.0
  Br  Br19  1  0.0  0.0  0.27  1.0
  Br  Br20  1  0.0  0.0  0.53  1.0
  Br  Br21  1  0.0  0.0  0.68  1.0
  Br  Br22  1  0.46  1.0  0.03  1.0
  Br  Br23  1  0.46  1.0  0.17  1.0

Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Br Br Br Br Br Br Br Br