data_[Hf8Nb2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8963]
_cell_length_b [4.8963]
_cell_length_c [13.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Hf4NbIr2]
_chemical_formula_sum '[Hf8 Nb2 Ir4]'
_cell_volume [320.3126]
_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
[
  Hf  Hf0  4  0.0000  0.0000  0.1985  1
  Hf  Hf1  4  0.0000  0.5000  0.0000  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  Ir  Ir3  4  0.0000  0.0000  0.3855  1
]