data_[Fe4Ir16Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.9676]
_cell_length_b [10.0322]
_cell_length_c [4.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Fe2Ir8Ru]
_chemical_formula_sum '[Fe4 Ir16 Ru2]'
_cell_volume [321.1978]
_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  4  0.0000  0.3856  0.0000  1
  Ir  Ir1  8  0.1666  0.1330  0.0000  1
  Ir  Ir2  4  0.0000  0.2591  0.5000  1
  Ir  Ir3  4  0.1627  0.5000  0.5000  1
  Ru  Ru4  2  0.0000  0.0000  0.5000  1
]