data_PPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   5.95
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   94.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPb2Br
_chemical_formula_sum   'P1 Pb2 Br1'
_cell_volume   124.86
_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
  P  P1  1  0.32  0.0  0.43  1.0
  Pb  Pb2  1  0.64  0.97  0.59  1.0
  Pb  Pb3  1  0.85  0.0  0.75  1.0
  Br  Br0  1  0.66  0.97  0.99  1.0

data_PPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.2
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPb2Br
_chemical_formula_sum   'P1 Pb2 Br1'
_cell_volume   124.86
_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
  P  P0  1  0.68  0.57  0.0  1.0
  Pb  Pb1  1  0.15  0.25  0.0  1.0
  Pb  Pb2  1  0.36  0.41  0.03  1.0
  Br  Br3  1  0.34  0.01  0.03  1.0

P Pb Pb Br