data_[Ti6Pb2S12]
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 [P2_1/m]
_cell_length_a [11.6874]
_cell_length_b [3.4833]
_cell_length_c [12.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3PbS6]
_chemical_formula_sum '[Ti6 Pb2 S12]'
_cell_volume [490.8899]
_cell_formula_units_Z [2]
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  2  0.0323  0.2500  0.9086  1
  Ti  Ti1  2  0.3221  0.7500  0.7559  1
  Ti  Ti2  2  0.4404  0.2500  0.5827  1
  Pb  Pb3  2  0.3399  0.7500  0.0592  1
  S  S4  2  0.1189  0.2500  0.1027  1
  S  S5  2  0.1431  0.7500  0.8435  1
  S  S6  2  0.2429  0.2500  0.6300  1
  S  S7  2  0.3647  0.7500  0.4481  1
  S  S8  2  0.4032  0.2500  0.9021  1
  S  S9  2  0.4855  0.2500  0.2728  1
]