data_[Nd12Ir2Ru4]
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 [P2_1/c]
_cell_length_a [6.8166]
_cell_length_b [7.5563]
_cell_length_c [12.0882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd6IrRu2]
_chemical_formula_sum '[Nd12 Ir2 Ru4]'
_cell_volume [517.0429]
_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  0.0799  0.5573  0.7436  1.0
  Nd  Nd1  4  0.2363  0.1706  0.5775  1.0
  Nd  Nd2  4  0.3944  0.6724  0.5691  1.0
  Ru  Ru3  4  0.3012  0.6117  0.2681  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]