data_[Hf4Fe2Si2]
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 [P-1]
_cell_length_a [5.2350]
_cell_length_b [5.2451]
_cell_length_c [5.2518]
_cell_angle_alpha [71.7612]
_cell_angle_beta [76.3632]
_cell_angle_gamma [80.1916]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf2FeSi]
_chemical_formula_sum '[Hf4 Fe2 Si2]'
_cell_volume [132.3687]
_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  2  0.1453  0.2392  0.4103  1.0
  Hf  Hf1  2  0.2890  0.8123  0.9920  1.0
  Fe  Fe2  2  0.3873  0.7477  0.4893  1.0
  Si  Si3  2  0.2295  0.3698  0.8432  1.0
]