data_[As2Pb12S6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  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 [7.6413]
_cell_length_b [13.0076]
_cell_length_c [7.7123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsPb6S3Br2]
_chemical_formula_sum '[As2 Pb12 S6 Br4]'
_cell_volume [726.0248]
_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
[
  As  As0  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb1  8  0.2401  0.1494  0.2713  1.0
  Pb  Pb2  4  0.2192  0.0000  0.7359  1.0
  S  S3  4  0.0000  0.1571  0.5000  1.0
  S  S4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  4  0.0000  0.3282  0.0000  1.0
]