data_Hf2TiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   144.01
_cell_angle_beta   127.47
_cell_angle_gamma   65.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiCo
_chemical_formula_sum   'Hf2 Ti1 Co1'
_cell_volume   71.23
_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  0.38  0.96  1.0
  Hf  Hf2  1  0.66  0.0  0.56  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.0  0.52  1.0

data_Hf2TiCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.75
_cell_length_c   5.37
_cell_angle_alpha   116.27
_cell_angle_beta   107.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiCo
_chemical_formula_sum   'Hf2 Ti1 Co1'
_cell_volume   71.23
_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  0.04  0.42  0.42  1.0
  Hf  Hf1  1  0.1  0.44  0.1  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.48  0.48  0.48  1.0

Hf Hf Ti Co
Hf Hf Ti Co 0 3 o o o 0 1 - o o 0 2 o o + 1 3 + o o 1 2 + o + 
Hf2TiCo crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent Co(1) atoms. The Hf(1)-Ti(1) bond length is 2.20 Å. There is one shorter (1.39 Å) and one longer (1.99 Å) Hf(1)-Co(1) bond length. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and one Co(1) atom. There is one shorter (1.92 Å) and one longer (2.93 Å) Hf(2)-Ti(1) bond length. The Hf(2)-Co(1) bond length is 1.97 Å. Ti(1) is bonded in a 4-coordinate geometry to one Hf(1), two equivalent Hf(2), and one Co(1) atom. The Ti(1)-Co(1) bond length is 2.79 Å. Co(1) is bonded in a 2-coordinate geometry to one Hf(2), two equivalent Hf(1), and one Ti(1) atom.