data_[Ti2Ni2Pb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  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 [7.2696]
_cell_length_b [3.5869]
_cell_length_c [9.3432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiPbS3]
_chemical_formula_sum '[Ti2 Ni2 Pb2 S6]'
_cell_volume [228.3385]
_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  0.2914  0.2500  0.8255  1.0
  Ni  Ni1  2  0.0809  0.7500  0.6075  1.0
  Pb  Pb2  2  0.2853  0.7500  0.2955  1.0
  S  S3  2  0.0725  0.7500  0.8437  1.0
  S  S4  2  0.2452  0.2500  0.5614  1.0
  S  S5  2  0.4417  0.2500  0.1195  1.0
]