data_[Ti4Al4Cr2Cu2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  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 [Cm]
_cell_length_a [12.1465]
_cell_length_b [6.9857]
_cell_length_c [7.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Al2CrCuS8]
_chemical_formula_sum '[Ti4 Al4 Cr2 Cu2 S16]'
_cell_volume [501.8190]
_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  4  0.2397  0.2256  0.9932  1.0
  Al  Al1  2  0.0038  0.0000  0.5095  1.0
  Al  Al2  2  0.1313  0.5000  0.3864  1.0
  Cr  Cr3  2  0.0091  0.0000  0.9962  1.0
  Cu  Cu4  2  0.3730  0.0000  0.6180  1.0
  S  S5  4  0.0023  0.2336  0.7513  1.0
  S  S6  4  0.4959  0.2661  0.2448  1.0
  S  S7  2  0.2437  0.0000  0.7496  1.0
  S  S8  2  0.2439  0.0000  0.2425  1.0
  S  S9  2  0.2585  0.5000  0.2451  1.0
  S  S10  2  0.2611  0.5000  0.7742  1.0
]