data_[Fe3Pd36Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  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 [9.7492]
_cell_length_b [9.7492]
_cell_length_c [11.4863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Fe(Pd2Au)6]
_chemical_formula_sum '[Fe3 Pd36 Au18]'
_cell_volume [945.4834]
_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
[
  Fe  Fe0  3  0.0000  0.0000  0.0000  1
  Pd  Pd1  18  0.0409  0.1815  0.8146  1
  Pd  Pd2  18  0.0626  0.8595  0.4069  1
  Au  Au3  18  0.0279  0.4364  0.7101  1
]