data_TaTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   148.3
_cell_angle_beta   135.36
_cell_angle_gamma   55.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2B
_chemical_formula_sum   'Ta1 Ti2 B1'
_cell_volume   59.67
_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
  Ta  Ta1  1  0.0  0.07  0.74  1.0
  Ti  Ti2  1  0.0  0.0  0.64  1.0
  Ti  Ti3  1  0.49  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.82  1.0

data_TaTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.15
_cell_length_c   5.46
_cell_angle_alpha   112.32
_cell_angle_beta   105.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2B
_chemical_formula_sum   'Ta1 Ti2 B1'
_cell_volume   59.67
_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
  Ta  Ta0  1  0.93  0.67  0.67  1.0
  Ti  Ti1  1  0.0  0.11  0.61  1.0
  Ti  Ti2  1  0.0  0.64  0.64  1.0
  B  B3  1  0.0  0.82  0.82  1.0

Ta Ti Ti B
Ta Ti Ti B 0 1 o o o 0 2 o o + 0 2 - o o 0 3 o o o 1 2 o o + 1 2 - o o 1 3 o o o 2 3 o o - 
Ti2TaB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2TaB cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ta(1) atom. The Ti(1)-Ta(1) bond length is 0.28 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one B(1) atom. The Ti(2)-B(1) bond length is 1.91 Å. Ta(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one B(1) atom. The Ta(1)-B(1) bond length is 0.79 Å. B(1) is bonded in a single-bond geometry to one Ti(2) and one Ta(1) atom.