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 [Cm]
_cell_length_a [9.5472]
_cell_length_b [2.6689]
_cell_length_c [6.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeRu2]
_chemical_formula_sum '[Fe4 Ru8]'
_cell_volume [153.9120]
_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  2  0.1663  0.5000  0.3311  1.0
  Fe  Fe1  2  0.4993  0.5000  0.9995  1.0
  Ru  Ru2  2  0.0576  0.0000  0.6079  1.0
  Ru  Ru3  2  0.2183  0.5000  0.9514  1.0
  Ru  Ru4  2  0.3347  0.0000  0.6703  1.0
  Ru  Ru5  2  0.3904  0.0000  0.2732  1.0
]