data_[Fe4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0433]
_cell_length_b [5.0433]
_cell_length_c [7.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FeRu2]
_chemical_formula_sum '[Fe4 Ru8]'
_cell_volume [175.8545]
_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  4  0.3333  0.6667  0.5864  1
  Ru  Ru1  6  0.1760  0.3520  0.2500  1
  Ru  Ru2  2  0.0000  0.0000  0.0000  1
]