data_[Zn3Pd36Au21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8457]
_cell_length_b [9.8457]
_cell_length_c [12.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnPd12Au7]
_chemical_formula_sum '[Zn3 Pd36 Au21]'
_cell_volume [1017.4085]
_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  3  0.0000  0.0000  0.0000  1
  Pd  Pd1  18  0.0393  0.4598  0.7073  1
  Pd  Pd2  18  0.0565  0.5956  0.0865  1
  Au  Au3  18  0.0437  0.1864  0.8004  1
  Au  Au4  3  -0.0000  0.0000  0.5000  1
]