data_TiCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo3
_chemical_formula_sum   'Ti1 Co3'
_cell_volume   47.71
_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
  Co  Co0  1  0.8  0.0  0.9  1.0
  Co  Co1  1  0.8  0.0  0.09  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0

data_TiCo3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.61
_cell_length_b   7.0
_cell_length_c   2.61
_cell_angle_alpha   90.0
_cell_angle_beta   93.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCo3
_chemical_formula_sum   'Ti1 Co3'
_cell_volume   47.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Co  Co1  2  0.8  0.1  0.0  1.0
  Co  Co2  1  0.0  0.5  0.0  1.0

Ti Co Co Co
Co3Ti crystallizes in the triclinic P1 space group. Ti(1) is bonded in a water-like geometry to one Co(1) and one Co(2) atom. The Ti(1)-Co(1) bond length is 0.85 Å. The Ti(1)-Co(2) bond length is 0.83 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Ti(1) and one Co(3) atom. The Co(1)-Co(3) bond length is 2.89 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to one Ti(1) and one Co(3) atom. The Co(2)-Co(3) bond length is 2.89 Å. In the third Co site, Co(3) is bonded to one Co(1), one Co(2), and four equivalent Co(3) atoms to form a mixture of corner and edge-sharing CoCo6 octahedra. The corner-sharing octahedra are not tilted. All Co(3)-Co(3) bond lengths are 2.61 Å.