data_[Fe3Pd12Au1]
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 [P4/mmm]
_cell_length_a [3.9284]
_cell_length_b [3.9284]
_cell_length_c [15.6155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe3Pd12Au]
_chemical_formula_sum '[Fe3 Pd12 Au1]'
_cell_volume [240.9853]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.2509  1
  Fe  Fe1  1  0.0000  0.0000  0.5000  1
  Pd  Pd2  4  0.0000  0.5000  0.1335  1
  Pd  Pd3  4  0.0000  0.5000  0.3776  1
  Pd  Pd4  2  0.5000  0.5000  0.2553  1
  Pd  Pd5  1  0.5000  0.5000  0.0000  1
  Pd  Pd6  1  0.5000  0.5000  0.5000  1
  Au  Au7  1  0.0000  0.0000  0.0000  1
]