data_[Nd16Ir4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9794]
_cell_length_b [4.9647]
_cell_length_c [7.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd8Ir2Ru]
_chemical_formula_sum '[Nd16 Ir4 Ru2]'
_cell_volume [612.9258]
_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
[
  Nd  Nd0  4  0.0290  0.0000  0.7896  1.0
  Nd  Nd1  4  0.0942  0.5000  0.4583  1.0
  Nd  Nd2  4  0.1667  0.5000  0.9681  1.0
  Nd  Nd3  4  0.2048  0.0000  0.3182  1.0
  Ir  Ir4  4  0.1894  0.0000  0.7106  1.0
  Ru  Ru5  2  0.0000  0.5000  0.0000  1.0
]