data_[Nd36Ni3Ir18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8339]
_cell_length_b [12.8339]
_cell_length_c [11.8012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12NiIr6]
_chemical_formula_sum '[Nd36 Ni3 Ir18]'
_cell_volume [1683.3434]
_cell_formula_units_Z [3]
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  18  0.0283  0.8114  0.3935  1.0
  Nd  Nd1  18  0.0408  0.8342  0.8859  1.0
  Ni  Ni2  3  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  18  0.0481  0.7827  0.6498  1.0
]