data_[Nd16Ni4Ir4]
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 [C2/c]
_cell_length_a [9.0558]
_cell_length_b [13.7335]
_cell_length_c [6.2774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd4NiIr]
_chemical_formula_sum '[Nd16 Ni4 Ir4]'
_cell_volume [651.1239]
_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  8  0.1364  0.8226  0.1095  1.0
  Nd  Nd1  8  0.1934  0.4330  0.7586  1.0
  Ni  Ni2  4  0.0000  0.3688  0.2500  1.0
  Ir  Ir3  4  0.0000  0.0025  0.2500  1.0
]