data_[Nd18Ir12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8546]
_cell_length_b [4.4017]
_cell_length_c [10.7764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Ir2]
_chemical_formula_sum '[Nd18 Ir12]'
_cell_volume [840.6956]
_cell_formula_units_Z [6]
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  0.0355  0.5000  0.6604  1.0
  Nd  Nd1  4  0.1249  0.0000  0.2824  1.0
  Nd  Nd2  4  0.1740  0.0000  0.9596  1.0
  Nd  Nd3  4  0.2069  0.0000  0.6201  1.0
  Nd  Nd4  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir5  4  0.0295  0.0000  0.8248  1.0
  Ir  Ir6  4  0.1390  0.5000  0.4678  1.0
  Ir  Ir7  4  0.1785  0.5000  0.1367  1.0
]