data_HfTiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.43
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCo2
_chemical_formula_sum   'Hf1 Ti1 Co2'
_cell_volume   60.05
_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  Hf2  1  0.61  0.72  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.52  1.0
  Co  Co0  1  0.61  0.72  0.16  1.0
  Co  Co1  1  0.0  0.0  0.48  1.0

data_HfTiCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.43
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiCo2
_chemical_formula_sum   'Hf1 Ti1 Co2'
_cell_volume   60.05
_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  0.61  0.72  0.45  1.0
  Ti  Ti1  1  0.0  0.0  0.52  1.0
  Co  Co2  1  0.0  0.0  0.48  1.0
  Co  Co3  1  0.61  0.72  0.16  1.0

Hf Ti Co Co
Hf Ti Co Co 0 2 o o o 0 3 + + o 0 1 + + o 1 3 o o o 
HfTiCo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfTiCo2 cluster. Hf(1) is bonded in a 2-coordinate geometry to one Co(1) and one Co(2) atom. The Hf(1)-Co(1) bond length is 1.55 Å. The Hf(1)-Co(2) bond length is 1.61 Å. Ti(1) is bonded in a single-bond geometry to one Co(2) atom. The Ti(1)-Co(2) bond length is 0.22 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second Co site, Co(2) is bonded in a single-bond geometry to one Hf(1) and one Ti(1) atom.