data_[Cu6Au2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.1626]
_cell_length_b [6.1626]
_cell_length_c [12.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu3AuI4]
_chemical_formula_sum '[Cu6 Au2 I8]'
_cell_volume [466.7997]
_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
[
  Cu  Cu0  4  0.0000  0.5000  0.2500  1.0
  Cu  Cu1  2  0.0000  0.0000  0.5000  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.2368  0.7632  0.3691  1.0
]