data_[Ti2Cr2Cu2S8]
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 [P2]
_cell_length_a [5.8655]
_cell_length_b [6.8640]
_cell_length_c [5.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [TiCrCuS4]
_chemical_formula_sum '[Ti2 Cr2 Cu2 S8]'
_cell_volume [237.7133]
_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  1  0.5000  0.2425  0.0000  1.0
  Ti  Ti1  1  0.5000  0.5086  0.5000  1.0
  Cr  Cr2  1  0.5000  0.0062  0.5000  1.0
  Cr  Cr3  1  0.5000  0.7458  0.0000  1.0
  Cu  Cu4  1  0.0000  0.5030  0.5000  1.0
  Cu  Cu5  1  0.0000  0.9982  0.5000  1.0
  S  S6  2  0.2537  0.2486  0.3265  1.0
  S  S7  2  0.2600  0.7547  0.3228  1.0
  S  S8  2  0.2619  0.4998  0.8269  1.0
  S  S9  2  0.2678  0.9948  0.8225  1.0
]