data_[Pb12Se4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  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 [18.9874]
_cell_length_b [4.3886]
_cell_length_c [8.6627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb6Se2S3Br]
_chemical_formula_sum '[Pb12 Se4 S6 Br2]'
_cell_volume [701.1775]
_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  0.0026  0.0000  0.7229  1
  Pb  Pb1  4  0.1689  0.5000  0.5889  1
  Pb  Pb2  4  0.1768  0.5000  0.0833  1
  Se  Se3  4  0.1646  0.0000  0.3327  1
  S  S4  4  0.1678  0.0000  0.8338  1
  S  S5  2  0.0000  0.5000  0.5000  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]