data_Ti3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Co
_chemical_formula_sum   'Ti6 Co2'
_cell_volume   118.56
_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  Ti2  1  0.46  0.68  0.0  1.0
  Ti  Ti3  1  0.46  0.23  0.0  1.0
  Ti  Ti4  1  0.68  0.0  0.46  1.0
  Ti  Ti5  1  0.0  0.46  0.68  1.0
  Ti  Ti6  1  0.0  0.46  0.23  1.0
  Ti  Ti7  1  0.23  0.0  0.46  1.0
  Co  Co0  1  0.46  0.46  0.46  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_Ti3Co
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti3Co
_chemical_formula_sum   'Ti18 Co6'
_cell_volume   355.68
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.08  0.38  0.38  1.0
  Ti  Ti1  9  0.11  0.67  0.89  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Co  Co3  3  0.0  0.0  0.46  1.0

Ti Ti Ti Ti Ti Ti Co Co
Ti Ti Ti Ti Ti Ti Co Co 0 3 o o - 0 4 o o o 0 4 + o o 0 7 o + o 0 7 + + o 0 5 o + o 0 6 o o - 0 6 o o o 0 1 o o o 0 1 o + o 0 2 o + o 1 7 o o o 1 7 + o o 1 5 o o o 1 3 o o - 1 4 o o o 1 2 o o o 1 2 o o - 1 6 o o - 1 6 o o o 2 6 o - o 2 6 o o o 2 5 o o o 2 5 + o o 2 7 + o o 2 7 + o + 2 4 + o o 2 3 + o o 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + o 3 7 o o + 3 7 o + + 3 4 o o o 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o + o 4 5 o o o 5 7 o o o 5 7 o o + 5 6 o - o 5 6 o o o 
Ti3Co is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to four equivalent Ti(1), six equivalent Ti(2), two equivalent Co(1), and two equivalent Co(2) atoms. There are two shorter (2.95 Å) and two longer (3.29 Å) Ti(1)-Ti(1) bond lengths. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.24-3.29 Å. There is one shorter (2.51 Å) and one longer (2.90 Å) Ti(1)-Co(1) bond length. There is one shorter (2.73 Å) and one longer (3.09 Å) Ti(1)-Co(2) bond length. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), two equivalent Co(1), and two equivalent Co(2) atoms. There are two shorter (2.75 Å) and two longer (3.11 Å) Ti(2)-Ti(2) bond lengths. There is one shorter (2.51 Å) and one longer (2.90 Å) Ti(2)-Co(1) bond length. There is one shorter (2.51 Å) and one longer (2.90 Å) Ti(2)-Co(2) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face and edge-sharing CoTi12 cuboctahedra. In the second Co site, Co(2) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face and edge-sharing CoTi12 cuboctahedra.