data_[Hf16Al4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7505]
_cell_length_b [12.8073]
_cell_length_c [5.1458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8Al2Ir]
_chemical_formula_sum '[Hf16 Al4 Ir2]'
_cell_volume [461.0503]
_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  8  0.2156  0.1159  0.1287  1
  Hf  Hf1  4  0.0000  0.2053  0.5000  1
  Hf  Hf2  4  0.1157  0.5000  0.3018  1
  Al  Al3  4  0.0000  0.3010  0.0000  1
  Ir  Ir4  2  0.0000  0.0000  0.5000  1
]