data_Hf2TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiNi
_chemical_formula_sum   'Hf2 Ti1 Ni1'
_cell_volume   71.73
_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  0.57  0.57  0.99  1.0
  Hf  Hf1  1  0.57  0.57  0.27  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.63  1.0

data_Hf2TiNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TiNi
_chemical_formula_sum   'Hf4 Ti2 Ni2'
_cell_volume   143.46
_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  0.07  0.5  0.27  1.0
  Hf  Hf1  2  0.07  0.5  0.99  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.63  1.0

Hf Hf Ti Ni
Hf2TiNi crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Hf(2) and four equivalent Ti(1) atoms. The Hf(1)-Hf(2) bond length is 2.04 Å. There are a spread of Hf(1)-Ti(1) bond distances ranging from 1.91-2.54 Å. In the second Hf site, Hf(2) is bonded in a 13-coordinate geometry to one Hf(1), four equivalent Hf(2), four equivalent Ti(1), and four equivalent Ni(1) atoms. All Hf(2)-Hf(2) bond lengths are 3.14 Å. There are a spread of Hf(2)-Ti(1) bond distances ranging from 2.74-3.22 Å. There are a spread of Hf(2)-Ni(1) bond distances ranging from 3.23-3.64 Å. Ti(1) is bonded in a 5-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and one Ni(1) atom. The Ti(1)-Ni(1) bond length is 2.68 Å. Ni(1) is bonded in a 1-coordinate geometry to four equivalent Hf(2) and one Ti(1) atom.