data_[Ti4Cr4Cu4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [6.9587]
_cell_length_b [7.1241]
_cell_length_c [10.0039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [TiCrCuS4]
_chemical_formula_sum '[Ti4 Cr4 Cu4 S16]'
_cell_volume [495.9357]
_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  0.2500  0.2628  0.0000  1
  Cr  Cr1  4  0.0056  0.5000  0.7500  1
  Cu  Cu2  4  0.0000  0.2500  0.3753  1
  S  S3  8  0.0026  0.0079  0.9917  1
  S  S4  8  0.2348  0.7542  0.7432  1
]