data_[Cu4Au4I16]
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 [C2/c]
_cell_length_a [7.4017]
_cell_length_b [16.2915]
_cell_length_c [8.6432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuAuI4]
_chemical_formula_sum '[Cu4 Au4 I16]'
_cell_volume [1021.4217]
_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
[
  Cu  Cu0  4  0.0000  0.1316  0.2500  1.0
  Au  Au1  4  0.0000  0.4777  0.7500  1.0
  I  I2  8  0.1167  0.2555  0.1131  1.0
  I  I3  8  0.2344  0.0284  0.4063  1.0
]