data_[Al4Cu8Se12]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8760]
_cell_length_b [11.8911]
_cell_length_c [6.8041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AlCu2Se3]
_chemical_formula_sum '[Al4 Cu8 Se12]'
_cell_volume [524.3392]
_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  0.1398  0.4146  0.8937  1.0
  Cu  Cu1  4  0.1221  0.0828  0.8817  1.0
  Cu  Cu2  4  0.1351  0.2507  0.3841  1.0
  Se  Se3  4  0.0041  0.4174  0.5111  1.0
  Se  Se4  4  0.0068  0.2486  0.0101  1.0
  Se  Se5  4  0.0111  0.0849  0.5092  1.0
]