data_[Zn21Ni3Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.3947]
_cell_length_b [11.3947]
_cell_length_c [9.2877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zn7NiAu12]
_chemical_formula_sum '[Zn21 Ni3 Au36]'
_cell_volume [1044.3517]
_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  0.0119  0.8706  0.2234  1.0
  Zn  Zn1  3  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  3  0.0000  0.0000  0.0000  1.0
  Au  Au3  18  0.0419  0.2455  0.4215  1.0
  Au  Au4  18  0.0535  0.5701  0.6359  1.0
]