data_[Zn21Cu3Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1363]
_cell_length_b [12.1363]
_cell_length_c [8.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zn7CuAu12]
_chemical_formula_sum '[Zn21 Cu3 Au36]'
_cell_volume [1042.7911]
_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
[
  Zn  Zn0  18  0.0530  0.2206  0.2426  1.0
  Zn  Zn1  3  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  3  0.0000  0.0000  0.0000  1.0
  Au  Au3  18  0.0325  0.2321  0.5700  1.0
  Au  Au4  18  0.0624  0.2356  0.9156  1.0
]