data_[Fe18Ni36Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5941]
_cell_length_b [8.5941]
_cell_length_c [10.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Fe6Ni12Ru]
_chemical_formula_sum '[Fe18 Ni36 Ru3]'
_cell_volume [676.5120]
_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  18  0.0186  0.4309  0.7048  1
  Ni  Ni1  18  0.0302  0.1857  0.8100  1
  Ni  Ni2  18  0.0613  0.8473  0.4144  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]