data_[Nd6B18Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1888]
_cell_length_b [6.1888]
_cell_length_c [20.2368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd(BIr)3]
_chemical_formula_sum '[Nd6 B18 Ir18]'
_cell_volume [671.2618]
_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  6  0.0000  0.0000  0.3327  1
  B  B1  18  0.0077  0.3505  0.8963  1
  Ir  Ir2  18  0.0065  0.3227  0.1177  1
]