data_TiFeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   135.89
_cell_angle_beta   135.89
_cell_angle_gamma   64.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCo2
_chemical_formula_sum   'Ti1 Fe1 Co2'
_cell_volume   49.03
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.76  0.98  1.0
  Co  Co0  1  0.76  0.0  0.98  1.0
  Co  Co1  1  0.0  0.0  0.97  1.0

data_TiFeCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   4.68
_cell_angle_alpha   112.06
_cell_angle_beta   112.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCo2
_chemical_formula_sum   'Ti1 Fe1 Co2'
_cell_volume   49.03
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.23  0.98  0.23  1.0
  Co  Co2  1  0.97  0.97  0.97  1.0
  Co  Co3  1  0.98  0.23  0.23  1.0

Ti Fe Co Co
TiFeCo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiFeCo2 cluster. Ti(1) is bonded in a distorted single-bond geometry to one Fe(1), one Co(1), and one Co(2) atom. The Ti(1)-Fe(1) bond length is 1.08 Å. The Ti(1)-Co(1) bond length is 1.08 Å. The Ti(1)-Co(2) bond length is 0.16 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second Co site, Co(2) is bonded in a single-bond geometry to one Ti(1) atom.