data_Ti2CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoB
_chemical_formula_sum   'Ti2 Co1 B1'
_cell_volume   47.99
_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  Ti2  1  0.0  0.0  0.31  1.0
  Ti  Ti3  1  0.35  0.35  0.96  1.0
  Co  Co1  1  0.35  0.35  0.5  1.0
  B  B0  1  0.0  0.0  0.59  1.0

data_Ti2CoB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CoB
_chemical_formula_sum   'Ti4 Co2 B2'
_cell_volume   95.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Ti  Ti1  2  0.35  0.0  0.96  1.0
  Co  Co2  2  0.35  0.0  0.5  1.0
  B  B3  2  0.0  0.0  0.59  1.0

Ti Ti Co B
Ti2CoB crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ti2CoB clusters. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Co(1) and one B(1) atom. The Ti(1)-Co(1) bond length is 1.85 Å. The Ti(1)-B(1) bond length is 1.82 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one B(1) atom. The Ti(2)-B(1) bond length is 2.76 Å. Co(1) is bonded in a 1-coordinate geometry to one Ti(1) and one B(1) atom. The Co(1)-B(1) bond length is 1.47 Å. B(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), and one Co(1) atom.