data_[Pb8S2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Imm2]
_cell_length_a [4.3203]
_cell_length_b [16.3675]
_cell_length_c [10.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pb4SBr6]
_chemical_formula_sum '[Pb8 S2 Br12]'
_cell_volume [721.6572]
_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  4  0.0000  0.2547  0.7786  1.0
  Pb  Pb1  2  0.0000  0.0000  0.0511  1.0
  Pb  Pb2  2  0.0000  0.5000  0.9776  1.0
  S  S3  2  0.0000  0.5000  0.7140  1.0
  Br  Br4  4  0.0000  0.1370  0.4582  1.0
  Br  Br5  4  0.0000  0.1905  0.0776  1.0
  Br  Br6  4  0.0000  0.3799  0.2875  1.0
]