data_[Ir4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8855]
_cell_length_b [2.7433]
_cell_length_c [6.4325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrRu2]
_chemical_formula_sum '[Ir4 Ru8]'
_cell_volume [169.5266]
_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
[
  Ru  Ru0  2  0.0552  0.0000  0.6115  1.0
  Ir  Ir1  2  0.1677  0.5000  0.3363  1.0
  Ru  Ru2  2  0.2223  0.5000  0.9426  1.0
  Ru  Ru3  2  0.3336  0.0000  0.6668  1.0
  Ru  Ru4  2  0.3889  0.0000  0.2783  1.0
  Ir  Ir5  2  0.4990  0.5000  0.9979  1.0
]