data_[Al4Cu8Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7399]
_cell_length_b [11.6471]
_cell_length_c [6.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AlCu2Se2S]
_chemical_formula_sum '[Al4 Cu8 Se8 S4]'
_cell_volume [493.7766]
_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
[
  Al  Al0  4  0.0097  0.0850  0.0040  1
  Cu  Cu1  4  0.4677  0.0756  0.4776  1
  Cu  Cu2  4  0.4854  0.2422  0.9967  1
  Se  Se3  4  0.3594  0.4170  0.1168  1
  Se  Se4  4  0.3638  0.2472  0.6162  1
  S  S5  4  0.3667  0.0830  0.1177  1
]