data_[Hf16Fe2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4918]
_cell_length_b [4.6278]
_cell_length_c [6.2833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8FeIr2]
_chemical_formula_sum '[Hf16 Fe2 Ir4]'
_cell_volume [436.5058]
_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  0.0201  0.0000  0.7595  1.0
  Hf  Hf1  4  0.0901  0.5000  0.4460  1.0
  Hf  Hf2  4  0.1612  0.5000  0.9566  1.0
  Hf  Hf3  4  0.1972  0.0000  0.3033  1.0
  Fe  Fe4  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir5  4  0.1913  0.0000  0.7166  1.0
]