data_[Hf8Ti8Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.1031]
_cell_length_b [9.5604]
_cell_length_c [8.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [HfTiSi]
_chemical_formula_sum '[Hf8 Ti8 Si8]'
_cell_volume [415.9960]
_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  0.0000  0.0000  0.9167  1
  Ti  Ti1  8  0.0000  0.0000  0.2617  1
  Si  Si2  8  0.0000  0.0000  0.5830  1
]