data_[Nd2Al6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2847]
_cell_length_b [4.2847]
_cell_length_c [10.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [NdAl3Ir]
_chemical_formula_sum '[Nd2 Al6 Ir2]'
_cell_volume [199.5816]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.1944  1
  Al  Al1  4  0.0000  0.5000  0.4454  1
  Al  Al2  2  0.0000  0.0000  0.6048  1
  Ir  Ir3  2  0.0000  0.0000  0.8293  1
]