data_HfTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Fe
_chemical_formula_sum   'Hf1 Ti2 Fe1'
_cell_volume   64.11
_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  0.0  0.0  0.78  1.0
  Ti  Ti2  1  0.93  0.0  0.15  1.0
  Ti  Ti3  1  0.93  0.0  0.41  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_HfTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2Fe
_chemical_formula_sum   'Hf1 Ti2 Fe1'
_cell_volume   64.11
_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  0.0  0.78  1.0
  Ti  Ti1  1  0.93  0.0  0.15  1.0
  Ti  Ti2  1  0.93  0.0  0.41  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Hf Ti Ti Fe
HfTi2Fe crystallizes in the triclinic P1 space group. Hf(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Fe(1) atom. The Hf(1)-Ti(2) bond length is 2.78 Å. The Hf(1)-Fe(1) bond length is 1.66 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2) and one Fe(1) atom. The Ti(1)-Ti(2) bond length is 2.01 Å. The Ti(1)-Fe(1) bond length is 1.13 Å. In the second Ti site, Ti(2) is bonded to one Hf(1), one Ti(1), and four equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing TiHfTi5 octahedra. The corner-sharing octahedra are not tilted. All Ti(2)-Ti(2) bond lengths are 2.92 Å. Fe(1) is bonded in a linear geometry to one Hf(1) and one Ti(1) atom.