data_[Cu21Rh3Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Rh  2.2800  1.3500  0.7450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.5157]
_cell_length_b [10.5157]
_cell_length_c [11.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cu7RhAu12]
_chemical_formula_sum '[Cu21 Rh3 Au36]'
_cell_volume [1056.7469]
_cell_formula_units_Z [3]
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  18  0.0988  0.9012  0.8349  1
  Cu  Cu1  3  0.0000  0.0000  0.5000  1
  Rh  Rh2  3  0.0000  0.0000  0.0000  1
  Au  Au3  18  0.0248  0.5124  0.7256  1
  Au  Au4  18  0.0946  0.1893  0.3384  1
]