data_[Nb4Ir4Ru16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2125]
_cell_length_b [4.2576]
_cell_length_c [8.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbIrRu4]
_chemical_formula_sum '[Nb4 Ir4 Ru16]'
_cell_volume [358.2959]
_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
[
  Nb  Nb0  4  0.0783  0.7500  0.4813  1
  Ru  Ru1  4  0.0680  0.7500  0.8271  1
  Ru  Ru2  4  0.0712  0.7500  0.1597  1
  Ir  Ir3  4  0.1651  0.2500  0.9986  1
  Ru  Ru4  4  0.1696  0.2500  0.6732  1
  Ru  Ru5  4  0.1751  0.2500  0.3279  1
]