data_[Cu2Ni1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.7557]
_cell_length_b [3.4356]
_cell_length_c [5.5234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Cu2NiAu]
_chemical_formula_sum '[Cu2 Ni1 Au1]'
_cell_volume [52.2939]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.2230  1.0
  Ni  Ni1  1  0.5000  0.5000  0.0000  1.0
  Au  Au2  1  0.5000  0.5000  0.5000  1.0
]