data_[Cu28Ge2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.5395]
_cell_length_b [5.2529]
_cell_length_c [9.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cu14GeAu]
_chemical_formula_sum '[Cu28 Ge2 Au2]'
_cell_volume [404.7446]
_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  8  0.2393  0.2473  0.1274  1
  Cu  Cu1  4  0.0000  0.2478  0.9572  1
  Cu  Cu2  4  0.2396  0.0000  0.3734  1
  Cu  Cu3  4  0.2457  0.0000  0.8742  1
  Cu  Cu4  4  0.5000  0.2487  0.2913  1
  Cu  Cu5  2  0.0000  0.0000  0.2077  1
  Cu  Cu6  2  0.0000  0.0000  0.7083  1
  Ge  Ge7  2  0.5000  0.0000  0.0399  1
  Au  Au8  2  0.5000  0.0000  0.5422  1
]