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 [C2/m]
_cell_length_a [9.5576]
_cell_length_b [2.6705]
_cell_length_c [6.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeRu2]
_chemical_formula_sum '[Fe4 Ru8]'
_cell_volume [153.8931]
_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  0.0294  0.0000  0.8096  1.0
  Ru  Ru1  4  0.1363  0.5000  0.5312  1.0
  Ru  Ru2  4  0.1879  0.5000  0.1350  1.0
]