data_[Ti4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8905]
_cell_length_b [3.6505]
_cell_length_c [13.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiPbS3]
_chemical_formula_sum '[Ti4 Pb4 S12]'
_cell_volume [446.4314]
_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
[
  Ti  Ti0  4  0.1603  0.2500  0.0483  1.0
  Pb  Pb1  4  0.0199  0.2500  0.6720  1.0
  S  S2  4  0.0123  0.2500  0.8987  1.0
  S  S3  4  0.1781  0.2500  0.4896  1.0
  S  S4  4  0.2433  0.7500  0.7104  1.0
]