data_[Hf8Si8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0641]
_cell_length_b [3.9904]
_cell_length_c [9.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Si2Ir]
_chemical_formula_sum '[Hf8 Si8 Ir4]'
_cell_volume [333.1812]
_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  0.0108  0.0000  0.6842  1.0
  Hf  Hf1  4  0.1839  0.0000  0.1012  1.0
  Si  Si2  4  0.0244  0.5000  0.8825  1.0
  Si  Si3  4  0.1332  0.5000  0.5688  1.0
  Ir  Ir4  4  0.2221  0.5000  0.3662  1.0
]