data_PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   5.59
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr
_chemical_formula_sum   'Pb2 Br2'
_cell_volume   133.26
_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
  Pb  Pb2  1  0.66  0.4  0.05  1.0
  Pb  Pb3  1  0.14  0.19  0.1  1.0
  Br  Br0  1  0.23  0.4  0.74  1.0
  Br  Br1  1  0.57  0.19  0.42  1.0

data_PbBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.87
_cell_length_b   5.59
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PbBr
_chemical_formula_sum   'Pb2 Br2'
_cell_volume   133.26
_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
  Pb  Pb0  2  0.26  0.1  0.97  1.0
  Br  Br1  2  0.17  0.9  0.34  1.0

Pb Pb Br Br