data_[Cu6Au26]
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 [Amm2]
_cell_length_a [7.8173]
_cell_length_b [8.3393]
_cell_length_c [8.4353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cu3Au13]
_chemical_formula_sum '[Cu6 Au26]'
_cell_volume [549.8955]
_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  0.2518  0.0000  0.9981  1
  Cu  Cu1  2  0.0000  0.0000  0.7555  1
  Au  Au2  8  0.2446  0.2432  0.7501  1
  Au  Au3  4  0.0000  0.2296  0.9954  1
  Au  Au4  4  0.2387  0.0000  0.5043  1
  Au  Au5  4  0.5000  0.2430  0.0010  1
  Au  Au6  2  0.0000  0.0000  0.2435  1
  Au  Au7  2  0.5000  0.0000  0.2455  1
  Au  Au8  2  0.5000  0.0000  0.7575  1
]