data_[Nd16Cu4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9302]
_cell_length_b [8.9302]
_cell_length_c [8.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd4CuIr2]
_chemical_formula_sum '[Nd16 Cu4 Ir8]'
_cell_volume [710.2303]
_cell_formula_units_Z [4]
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  16  0.0631  0.1859  0.3227  1.0
  Cu  Cu1  4  0.0000  0.0000  0.0000  1.0
  Ir  Ir2  8  0.1338  0.2500  0.6250  1.0
]