data_Hf2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiFe
_chemical_formula_sum   'Hf2 Ti1 Fe1'
_cell_volume   70.37
_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  0.58  0.58  0.09  1.0
  Hf  Hf2  1  0.58  0.58  0.98  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.54  1.0

data_Hf2TiFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TiFe
_chemical_formula_sum   'Hf4 Ti2 Fe2'
_cell_volume   140.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.08  0.5  0.09  1.0
  Hf  Hf1  2  0.08  0.5  0.98  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Fe  Fe3  2  0.0  0.0  0.54  1.0

Hf Hf Ti Fe
Hf Hf Ti Fe 0 1 o o - 0 2 + + o 0 2 + o o 0 2 o + o 0 3 + + o 0 3 + o o 0 3 o + o 1 2 + + + 1 2 + o + 1 2 o + + 1 3 + + o 1 3 + o o 1 3 o + o 2 3 o o o 2 3 o o - 3 3 + o o 3 3 o + o 
Hf2TiFe crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2), four equivalent Ti(1), and one Fe(1) atom. The Hf(1)-Hf(2) bond length is 0.83 Å. There are a spread of Hf(1)-Ti(1) bond distances ranging from 2.00-2.66 Å. The Hf(1)-Fe(1) bond length is 3.64 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1) and four equivalent Ti(1) atoms. There are a spread of Hf(2)-Ti(1) bond distances ranging from 1.89-2.58 Å. Ti(1) is bonded in a 9-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and one Fe(1) atom. The Ti(1)-Fe(1) bond length is 3.29 Å. Fe(1) is bonded in a 6-coordinate geometry to one Hf(1), one Ti(1), and four equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.15 Å.