data_TiCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo3
_chemical_formula_sum   'Ti1 Co3'
_cell_volume   47.87
_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  0.51  0.51  0.39  1.0
  Co  Co1  1  0.51  0.51  0.88  1.0
  Co  Co2  1  0.0  0.0  0.63  1.0

data_TiCo3
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TiCo3
_chemical_formula_sum   'Ti1 Co3'
_cell_volume   47.87
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  1  0.0  0.0  0.63  1.0
  Co  Co2  1  0.5  0.5  0.39  1.0
  Co  Co3  1  0.5  0.5  0.88  1.0

Ti Co Co Co
Co3Ti crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 5-coordinate geometry to one Co(3), four equivalent Co(1), and four equivalent Co(2) atoms. The Ti(1)-Co(3) bond length is 1.92 Å. There are a spread of Ti(1)-Co(1) bond distances ranging from 2.94-2.99 Å. There are a spread of Ti(1)-Co(2) bond distances ranging from 2.20-2.25 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 14-coordinate geometry to four equivalent Ti(1), two equivalent Co(2), four equivalent Co(1), and four equivalent Co(3) atoms. There is one shorter (2.57 Å) and one longer (2.70 Å) Co(1)-Co(2) bond length. All Co(1)-Co(1) bond lengths are 3.01 Å. There are a spread of Co(1)-Co(3) bond distances ranging from 2.46-2.51 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to four equivalent Ti(1) and two equivalent Co(1) atoms. In the third Co site, Co(3) is bonded in a single-bond geometry to one Ti(1) and four equivalent Co(1) atoms.