data_Hf2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   130.63
_cell_angle_beta   125.72
_cell_angle_gamma   76.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeSi
_chemical_formula_sum   'Hf2 Fe1 Si1'
_cell_volume   65.47
_cell_formula_units_Z   1
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  Hf1  1  1.0  0.0  0.97  1.0
  Hf  Hf2  1  0.0  0.18  0.79  1.0
  Fe  Fe0  1  0.0  0.0  0.76  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Hf2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.36
_cell_length_c   4.78
_cell_angle_alpha   117.14
_cell_angle_beta   114.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeSi
_chemical_formula_sum   'Hf2 Fe1 Si1'
_cell_volume   65.47
_cell_formula_units_Z   1
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  1  0.0  0.97  0.98  1.0
  Hf  Hf1  1  0.82  0.6  0.6  1.0
  Fe  Fe2  1  0.0  0.76  0.76  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Hf Hf Fe Si