data_HfFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeSi
_chemical_formula_sum   'Hf2 Fe2 Si2'
_cell_volume   87.24
_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  Hf2  1  0.9  0.04  0.74  1.0
  Hf  Hf3  1  0.9  0.96  0.25  1.0
  Fe  Fe0  1  0.9  0.72  0.74  1.0
  Fe  Fe1  1  0.9  0.28  0.25  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.0  0.0  0.49  1.0

data_HfFeSi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   4.99
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   112.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfFeSi
_chemical_formula_sum   'Hf2 Fe2 Si2'
_cell_volume   87.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.04  0.0  0.14  1.0
  Hf  Hf1  1  0.96  0.5  0.06  1.0
  Fe  Fe2  1  0.28  0.5  0.38  1.0
  Fe  Fe3  1  0.72  0.0  0.82  1.0
  Si  Si4  2  0.0  0.26  0.0  1.0

Hf Hf Fe Fe Si Si