data_[Sm8Ir8Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.9304]
_cell_length_b [5.3996]
_cell_length_c [9.2612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SmIrRu]
_chemical_formula_sum '[Sm8 Ir8 Ru8]'
_cell_volume [446.5821]
_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
[
  Sm  Sm0  4  0.1831  0.0000  0.3348  1.0
  Sm  Sm1  4  0.3192  0.0000  0.6675  1.0
  Ru  Ru2  4  0.0000  0.2497  0.0839  1.0
  Ir  Ir3  4  0.2503  0.0000  0.0023  1.0
  Ir  Ir4  4  0.5000  0.2476  0.4150  1.0
  Ru  Ru5  2  0.0000  0.0000  0.8239  1.0
  Ru  Ru6  2  0.5000  0.0000  0.1695  1.0
]