data_[Sb6Pb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8356]
_cell_length_b [3.8700]
_cell_length_c [11.9431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb3PbS6]
_chemical_formula_sum '[Sb6 Pb2 S12]'
_cell_volume [513.5479]
_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
[
  Sb  Sb0  2  0.1478  0.7500  0.0994  1.0
  Sb  Sb1  2  0.2996  0.2500  0.5441  1.0
  Sb  Sb2  2  0.4551  0.7500  0.8393  1.0
  Pb  Pb3  2  0.0356  0.7500  0.6868  1.0
  S  S4  2  0.0720  0.2500  0.9128  1.0
  S  S5  2  0.1198  0.7500  0.4803  1.0
  S  S6  2  0.1992  0.2500  0.2535  1.0
  S  S7  2  0.2686  0.2500  0.7420  1.0
  S  S8  2  0.3855  0.7500  0.0799  1.0
  S  S9  2  0.4701  0.7500  0.6349  1.0
]