data_[Tl8Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.9422]
_cell_length_b [4.0309]
_cell_length_c [7.5706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2PbS3]
_chemical_formula_sum '[Tl8 Pb4 S12]'
_cell_volume [700.0912]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  4  0.0112  0.5000  0.2511  1
  Tl  Tl1  4  0.1584  0.5000  0.7567  1
  Pb  Pb2  4  0.1558  0.0000  0.2550  1
  S  S3  4  0.0860  0.0000  0.9974  1
  S  S4  4  0.0870  0.0000  0.5111  1
  S  S5  4  0.2265  0.5000  0.2523  1
]