data_[Hf24Si8]
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
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.9004]
_cell_length_b [10.9004]
_cell_length_c [5.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Hf3Si]
_chemical_formula_sum '[Hf24 Si8]'
_cell_volume [640.2886]
_cell_formula_units_Z [8]
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  0.0282  0.3615  0.0203  1.0
  Hf  Hf1  8  0.0824  0.8909  0.2305  1.0
  Hf  Hf2  8  0.1820  0.7833  0.7482  1.0
  Si  Si3  8  0.0397  0.2938  0.5285  1.0
]