data_[Ce8Nd2Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.1225]
_cell_length_b [9.1225]
_cell_length_c [5.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ce4NdIr4]
_chemical_formula_sum '[Ce8 Nd2 Ir8]'
_cell_volume [469.2009]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  8  0.1042  0.6864  0.5000  1
  Nd  Nd1  2  0.0000  0.0000  0.0000  1
  Ir  Ir2  8  0.1114  0.6962  0.0000  1
]