data_[Fe2Ru6]
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 [Pmmn]
_cell_length_a [4.2165]
_cell_length_b [5.3366]
_cell_length_c [4.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [FeRu3]
_chemical_formula_sum '[Fe2 Ru6]'
_cell_volume [104.2769]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.6627  1.0
  Ru  Ru1  4  0.0000  0.2515  0.1707  1.0
  Ru  Ru2  2  0.0000  0.5000  0.6575  1.0
]