data_[Hf20Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8846]
_cell_length_b [6.3018]
_cell_length_c [6.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf5Ir2]
_chemical_formula_sum '[Hf20 Ir8]'
_cell_volume [585.8432]
_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
[
  Hf  Hf0  8  0.0912  0.1328  0.9577  1.0
  Hf  Hf1  8  0.2262  0.4403  0.2828  1.0
  Hf  Hf2  4  0.0000  0.4638  0.2500  1.0
  Ir  Ir3  8  0.1123  0.2734  0.5511  1.0
]