data_[Nd12Ni12Ir8]
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 [Cmcm]
_cell_length_a [4.1846]
_cell_length_b [10.4654]
_cell_length_c [15.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3Ni3Ir2]
_chemical_formula_sum '[Nd12 Ni12 Ir8]'
_cell_volume [667.0664]
_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  0.0000  0.1380  0.5885  1.0
  Nd  Nd1  4  0.0000  0.4315  0.7500  1.0
  Ni  Ni2  8  0.0000  0.4231  0.5543  1.0
  Ni  Ni3  4  0.0000  0.2815  0.2500  1.0
  Ir  Ir4  8  0.0000  0.1544  0.1145  1.0
]