data_[Ti2Cu6S12]
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 [Cmmm]
_cell_length_a [8.4632]
_cell_length_b [11.0992]
_cell_length_c [3.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti(CuS2)3]
_chemical_formula_sum '[Ti2 Cu6 S12]'
_cell_volume [350.9813]
_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  0.0000  0.5000  0.0000  1
  Cu  Cu1  4  0.2500  0.2500  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.2157  0.1165  0.0000  1
  S  S4  4  0.0000  0.3490  0.5000  1
]