data_PbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   111.26
_cell_angle_beta   111.26
_cell_angle_gamma   105.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr2
_chemical_formula_sum   'Pb2 Br4'
_cell_volume   190.92
_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  Pb4  1  0.0  0.0  0.89  1.0
  Pb  Pb5  1  0.0  0.0  0.68  1.0
  Br  Br0  1  0.22  0.67  0.79  1.0
  Br  Br1  1  0.33  0.88  0.0  1.0
  Br  Br2  1  0.22  0.33  0.0  1.0
  Br  Br3  1  0.33  0.22  0.79  1.0

data_PbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   105.95
_cell_angle_beta   111.26
_cell_angle_gamma   111.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr2
_chemical_formula_sum   'Pb2 Br4'
_cell_volume   190.92
_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  Pb0  1  0.68  0.68  0.68  1.0
  Pb  Pb1  1  0.89  0.89  0.89  1.0
  Br  Br2  1  -0.0  0.78  0.67  1.0
  Br  Br3  1  -0.0  0.67  0.12  1.0
  Br  Br4  1  0.79  0.45  0.57  1.0
  Br  Br5  1  0.79  0.57  0.12  1.0

Pb Pb Br Br Br Br
Pb Pb Br Br Br Br 0 1 o o o 0 4 o o + 1 4 o o + 1 5 o o o 2 3 o o + 4 5 o o - 