data_[Zn3Pd21Au36]
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 [12.0512]
_cell_length_b [12.0512]
_cell_length_c [8.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnPd7Au12]
_chemical_formula_sum '[Zn3 Pd21 Au36]'
_cell_volume [1053.2191]
_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  1.0
  Pd  Pd1  18  0.0615  0.2354  0.9184  1.0
  Pd  Pd2  3  0.0000  0.0000  0.5000  1.0
  Au  Au3  18  0.0522  0.2140  0.2501  1.0
  Au  Au4  18  0.0552  0.2458  0.5835  1.0
]