data_[Cu6Au6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7845]
_cell_length_b [2.8346]
_cell_length_c [6.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuAu]
_chemical_formula_sum '[Cu6 Au6]'
_cell_volume [181.1501]
_cell_formula_units_Z [6]
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  2  0.2797  0.0000  0.0875  1.0
  Cu  Cu1  2  0.3394  0.0000  0.6382  1.0
  Cu  Cu2  2  0.4489  0.5000  0.3983  1.0
  Au  Au3  2  0.1300  0.5000  0.7368  1.0
  Au  Au4  2  0.1648  0.5000  0.3278  1.0
  Au  Au5  2  0.4706  0.5000  0.9780  1.0
]