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 [Pmn2_1]
_cell_length_a [3.8160]
_cell_length_b [6.6838]
_cell_length_c [5.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hf2FeSi]
_chemical_formula_sum '[Hf4 Fe2 Si2]'
_cell_volume [135.3464]
_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  0.0000  0.0580  0.1009  1
  Hf  Hf1  2  0.0000  0.5971  0.3274  1
  Fe  Fe2  2  0.0000  0.2183  0.5986  1
  Si  Si3  2  0.0000  0.7008  0.8283  1
]