data_PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   5.08
_cell_angle_alpha   106.33
_cell_angle_beta   106.33
_cell_angle_gamma   29.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr
_chemical_formula_sum   'Pb2 Br2'
_cell_volume   130.26
_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  0.84  0.0  0.28  1.0
  Pb  Pb3  1  0.88  0.0  0.58  1.0
  Br  Br0  1  0.56  0.0  0.13  1.0
  Br  Br1  1  0.16  0.0  0.73  1.0

data_PbBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.77
_cell_length_b   5.08
_cell_length_c   7.35
_cell_angle_alpha   106.33
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PbBr
_chemical_formula_sum   'Pb2 Br2'
_cell_volume   130.26
_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  0.0  0.15  0.52  1.0
  Br  Br1  2  0.0  0.3  0.8  1.0

Pb Pb Br Br
Pb Pb Br Br 0 1 o o o 0 2 o o o 1 3 + o o 