data_[Fe12Pd24Au4]
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 [Cmc2_1]
_cell_length_a [9.4542]
_cell_length_b [12.2162]
_cell_length_c [5.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Fe3Pd6Au]
_chemical_formula_sum '[Fe12 Pd24 Au4]'
_cell_volume [615.5538]
_cell_formula_units_Z [4]
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  8  0.1259  0.1388  0.6254  1
  Fe  Fe1  4  0.0000  0.4888  0.6534  1
  Pd  Pd2  8  0.2275  0.1955  0.1654  1
  Pd  Pd3  8  0.2324  0.4926  0.3948  1
  Pd  Pd4  4  0.0000  0.0544  0.1753  1
  Pd  Pd5  4  0.0000  0.3100  0.4039  1
  Au  Au6  4  0.0000  0.3000  0.9109  1
]