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 [Ama2]
_cell_length_a [9.3969]
_cell_length_b [12.6279]
_cell_length_c [3.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [TiPbS3]
_chemical_formula_sum '[Ti4 Pb4 S12]'
_cell_volume [429.6199]
_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  0.0000  0.0000  0.4637  1.0
  Pb  Pb1  4  0.2500  0.2774  0.5117  1.0
  S  S2  8  0.0482  0.1281  0.0082  1.0
  S  S3  4  0.2500  0.4456  0.0083  1.0
]