data_Pb2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Br3
_chemical_formula_sum   'Pb2 Br3'
_cell_volume   170.04
_cell_formula_units_Z   1
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  Pb3  1  0.52  0.46  0.59  1.0
  Pb  Pb4  1  0.0  0.92  0.11  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.52  0.46  0.02  1.0
  Br  Br2  1  0.0  0.92  0.68  1.0

data_Pb2Br3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2Br3
_chemical_formula_sum   'Pb2 Br3'
_cell_volume   170.04
_cell_formula_units_Z   1
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  0.92  0.11  1.0
  Pb  Pb1  1  0.52  0.46  0.59  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.92  0.68  1.0
  Br  Br4  1  0.52  0.46  0.02  1.0

Pb Pb Br Br Br