data_[Fe40H96Ru24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [10.4025]
_cell_length_b [10.4025]
_cell_length_c [10.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Fe5(H4Ru)3]
_chemical_formula_sum '[Fe40 H96 Ru24]'
_cell_volume [1125.6652]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Fe  Fe1  16  0.0000  0.0000  0.0000  1
  H  H2  96  0.0111  0.0694  0.6504  1
  Ru  Ru3  24  0.0000  0.2500  0.1250  1
]