data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   122.93
_cell_angle_beta   122.93
_cell_angle_gamma   85.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti2 Co4'
_cell_volume   77.88
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.8  1.0
  Ti  Ti5  1  0.0  0.0  0.39  1.0
  Co  Co0  1  0.51  0.82  0.0  1.0
  Co  Co1  1  0.51  0.18  0.59  1.0
  Co  Co2  1  0.82  0.15  0.0  1.0
  Co  Co3  1  0.82  0.51  0.59  1.0

data_TiCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.87
_cell_angle_alpha   118.53
_cell_angle_beta   118.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti2 Co4'
_cell_volume   77.88
_cell_formula_units_Z   2
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  0.2  0.0  0.2  1.0
  Ti  Ti1  1  0.61  0.0  0.61  1.0
  Co  Co2  1  0.15  0.15  0.97  1.0
  Co  Co3  1  0.59  0.18  0.09  1.0
  Co  Co4  1  0.82  0.82  0.33  1.0
  Co  Co5  1  0.91  0.51  0.73  1.0

Ti Ti Co Co Co Co
TiCo2 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(2), one Co(1), one Co(3), and one Co(4) atom. The Ti(1)-Ti(2) bond length is 1.98 Å. The Ti(1)-Co(1) bond length is 2.39 Å. The Ti(1)-Co(3) bond length is 1.52 Å. The Ti(1)-Co(4) bond length is 2.09 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(1), one Co(1), one Co(2), one Co(3), and one Co(4) atom. The Ti(2)-Co(1) bond length is 1.94 Å. The Ti(2)-Co(2) bond length is 2.14 Å. The Ti(2)-Co(3) bond length is 2.12 Å. The Ti(2)-Co(4) bond length is 2.39 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one Ti(2) and one Co(3) atom. The Co(2)-Co(3) bond length is 1.81 Å. In the third Co site, Co(3) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), and one Co(2) atom. In the fourth Co site, Co(4) is bonded in a 1-coordinate geometry to one Ti(1) and one Ti(2) atom.