data_[Hf8Fe4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.6627]
_cell_length_b [3.6627]
_cell_length_c [19.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Hf2FeSi]
_chemical_formula_sum '[Hf8 Fe4 Si4]'
_cell_volume [266.6899]
_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  0.0000  0.0000  0.3020  1.0
  Hf  Hf1  4  0.0000  0.5000  0.0534  1.0
  Fe  Fe2  4  0.0000  0.5000  0.5860  1.0
  Si  Si3  4  0.0000  0.0000  0.1620  1.0
]