data_[Ti8Pb16S32]
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 [Fddd]
_cell_length_a [8.2203]
_cell_length_b [12.4585]
_cell_length_c [15.7619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ti(PbS2)2]
_chemical_formula_sum '[Ti8 Pb16 S32]'
_cell_volume [1614.2109]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.0000  1
  Pb  Pb1  16  0.0000  0.2074  0.5000  1
  S  S2  32  0.0901  0.1354  0.3255  1
]