data_[Hf12Fe12Si12]
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 [Ima2]
_cell_length_a [7.2520]
_cell_length_b [11.1002]
_cell_length_c [6.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [HfFeSi]
_chemical_formula_sum '[Hf12 Fe12 Si12]'
_cell_volume [521.1220]
_cell_formula_units_Z [12]
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  0.2500  0.0018  0.8356  1.0
  Hf  Hf1  4  0.2500  0.2194  0.4779  1.0
  Hf  Hf2  4  0.2500  0.6988  0.9532  1.0
  Fe  Fe3  8  0.0227  0.6209  0.6315  1.0
  Fe  Fe4  4  0.0000  0.0000  0.4943  1.0
  Si  Si5  8  0.0057  0.6676  0.2548  1.0
  Si  Si6  4  0.2500  0.0202  0.2463  1.0
]