data_[Ta4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6668]
_cell_length_b [3.5610]
_cell_length_c [14.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaPbS3]
_chemical_formula_sum '[Ta4 Pb4 S12]'
_cell_volume [448.3606]
_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
[
  Ta  Ta0  4  0.1382  0.2500  0.0476  1.0
  Pb  Pb1  4  0.0046  0.2500  0.6692  1.0
  S  S2  4  0.0329  0.2500  0.8891  1.0
  S  S3  4  0.1753  0.2500  0.4989  1.0
  S  S4  4  0.2399  0.7500  0.7027  1.0
]