data_[P2Pb12S6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7469]
_cell_length_b [13.0012]
_cell_length_c [7.5152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PPb6S3Br2]
_chemical_formula_sum '[P2 Pb12 S6 Br4]'
_cell_volume [715.9637]
_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
[
  P  P0  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb1  8  0.2371  0.1469  0.2683  1.0
  Pb  Pb2  4  0.2156  0.0000  0.7400  1.0
  S  S3  4  0.0000  0.1590  0.5000  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  4  0.0000  0.3302  0.0000  1.0
]