data_[Ti4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5129]
_cell_length_b [3.4504]
_cell_length_c [11.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCuS3]
_chemical_formula_sum '[Ti4 Cu4 S12]'
_cell_volume [385.9571]
_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  0.1013  0.7500  0.1212  1.0
  Cu  Cu1  4  0.2202  0.2500  0.2893  1.0
  S  S2  4  0.0750  0.7500  0.3206  1.0
  S  S3  4  0.0858  0.7500  0.9016  1.0
  S  S4  4  0.2283  0.7500  0.5997  1.0
]