data_[Hf8Ir4]
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 [Pnma]
_cell_length_a [6.5787]
_cell_length_b [4.5103]
_cell_length_c [8.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf2Ir]
_chemical_formula_sum '[Hf8 Ir4]'
_cell_volume [241.4285]
_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  4  0.0088  0.7500  0.3244  1.0
  Hf  Hf1  4  0.1501  0.7500  0.9189  1.0
  Ir  Ir2  4  0.2437  0.7500  0.5889  1.0
]