data_[Cu20Au20]
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 [Imma]
_cell_length_a [3.6629]
_cell_length_b [4.0463]
_cell_length_c [40.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CuAu]
_chemical_formula_sum '[Cu20 Au20]'
_cell_volume [600.3164]
_cell_formula_units_Z [20]
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  0.2500  0.0251  1.0
  Cu  Cu1  4  0.0000  0.2500  0.1248  1.0
  Cu  Cu2  4  0.0000  0.2500  0.2269  1.0
  Cu  Cu3  4  0.0000  0.2500  0.8251  1.0
  Cu  Cu4  4  0.0000  0.2500  0.9255  1.0
  Au  Au5  4  0.0000  0.2500  0.3254  1.0
  Au  Au6  4  0.0000  0.2500  0.4252  1.0
  Au  Au7  4  0.0000  0.2500  0.5246  1.0
  Au  Au8  4  0.0000  0.2500  0.6241  1.0
  Au  Au9  4  0.0000  0.2500  0.7233  1.0
]