data_[Fe4Mo2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6915]
_cell_length_b [2.6508]
_cell_length_c [4.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2MoRu]
_chemical_formula_sum '[Fe4 Mo2 Ru2]'
_cell_volume [103.8831]
_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  0.0002  0.0000  0.9997  1
  Fe  Fe1  2  0.2438  0.5000  0.2373  1
  Mo  Mo2  2  0.4984  0.0000  0.4900  1
  Ru  Ru3  2  0.2576  0.0000  0.7729  1
]