data_Ti2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti16 B8'
_cell_volume   348.95
_cell_formula_units_Z   8
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  Ti8  1  0.0  0.42  0.28  1.0
  Ti  Ti9  1  0.97  0.71  0.17  1.0
  Ti  Ti10  1  0.97  0.71  0.55  1.0
  Ti  Ti11  1  0.0  0.42  0.9  1.0
  Ti  Ti12  1  0.48  0.57  0.73  1.0
  Ti  Ti13  1  0.97  0.0  0.73  1.0
  Ti  Ti14  1  0.52  0.57  0.73  1.0
  Ti  Ti15  1  0.48  0.57  0.0  1.0
  Ti  Ti16  1  0.97  0.0  0.0  1.0
  Ti  Ti17  1  0.52  0.57  0.0  1.0
  Ti  Ti18  1  0.25  0.43  0.59  1.0
  Ti  Ti19  1  0.0  0.4  0.59  1.0
  Ti  Ti20  1  0.75  0.43  0.59  1.0
  Ti  Ti21  1  0.72  0.7  0.86  1.0
  Ti  Ti22  1  0.97  0.73  0.86  1.0
  Ti  Ti23  1  0.22  0.7  0.86  1.0
  B  B0  1  0.0  0.0  0.55  1.0
  B  B1  1  0.0  0.0  0.9  1.0
  B  B2  1  0.0  0.0  0.83  1.0
  B  B3  1  0.0  0.0  0.63  1.0
  B  B4  1  0.0  0.42  0.7  1.0
  B  B5  1  0.97  0.71  0.76  1.0
  B  B6  1  0.97  0.71  0.43  1.0
  B  B7  1  0.0  0.42  0.03  1.0

data_Ti2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti16 B8'
_cell_volume   348.95
_cell_formula_units_Z   8
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  0.0  0.4  0.59  1.0
  Ti  Ti1  1  0.0  0.42  0.28  1.0
  Ti  Ti2  1  0.0  0.42  0.9  1.0
  Ti  Ti3  1  0.22  0.7  0.86  1.0
  Ti  Ti4  1  0.25  0.43  0.59  1.0
  Ti  Ti5  1  0.48  0.57  0.0  1.0
  Ti  Ti6  1  0.48  0.57  0.73  1.0
  Ti  Ti7  1  0.52  0.57  0.0  1.0
  Ti  Ti8  1  0.52  0.57  0.73  1.0
  Ti  Ti9  1  0.72  0.7  0.86  1.0
  Ti  Ti10  1  0.75  0.43  0.59  1.0
  Ti  Ti11  1  0.97  0.0  0.0  1.0
  Ti  Ti12  1  0.97  0.0  0.73  1.0
  Ti  Ti13  1  0.97  0.71  0.17  1.0
  Ti  Ti14  1  0.97  0.71  0.55  1.0
  Ti  Ti15  1  0.97  0.73  0.86  1.0
  B  B16  1  0.0  0.0  0.55  1.0
  B  B17  1  0.0  0.0  0.63  1.0
  B  B18  1  0.0  0.0  0.83  1.0
  B  B19  1  0.0  0.0  0.9  1.0
  B  B20  1  0.0  0.42  0.03  1.0
  B  B21  1  0.0  0.42  0.7  1.0
  B  B22  1  0.97  0.71  0.43  1.0
  B  B23  1  0.97  0.71  0.76  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti B B B B B B B B
Ti2B crystallizes in the triclinic P1 space group. There are sixteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(2), one B(7), and one B(8) atom. The Ti(1)-Ti(2) bond length is 2.20 Å. The Ti(1)-B(7) bond length is 2.48 Å. The Ti(1)-B(8) bond length is 2.92 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Ti(1) and one B(8) atom. The Ti(2)-B(8) bond length is 2.48 Å. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to one Ti(13), one B(1), and one B(7) atom. The Ti(3)-Ti(13) bond length is 1.56 Å. The Ti(3)-B(1) bond length is 1.61 Å. The Ti(3)-B(7) bond length is 1.43 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ti(16) and one B(8) atom. The Ti(4)-Ti(16) bond length is 1.56 Å. The Ti(4)-B(8) bond length is 1.43 Å. In the fifth Ti site, Ti(5) is bonded in a single-bond geometry to one Ti(11) and one Ti(7) atom. The Ti(5)-Ti(11) bond length is 1.97 Å. The Ti(5)-Ti(7) bond length is 0.21 Å. In the sixth Ti site, Ti(6) is bonded in a 2-coordinate geometry to one B(3) and one B(4) atom. The Ti(6)-B(3) bond length is 1.15 Å. The Ti(6)-B(4) bond length is 1.15 Å. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one Ti(13), one Ti(14), and one Ti(5) atom. The Ti(7)-Ti(13) bond length is 2.46 Å. The Ti(7)-Ti(14) bond length is 1.87 Å. In the eighth Ti site, Ti(8) is bonded in a distorted single-bond geometry to one Ti(10) atom. The Ti(8)-Ti(10) bond length is 0.21 Å. In the ninth Ti site, Ti(9) is bonded in a single-bond geometry to one B(2) atom. The Ti(9)-B(2) bond length is 1.15 Å. In the tenth Ti site, Ti(10) is bonded in a distorted single-bond geometry to one Ti(14) and one Ti(8) atom. The Ti(10)-Ti(14) bond length is 1.87 Å. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Ti(12), one Ti(13), one Ti(5), one B(1), one B(4), and one B(5) atom. The Ti(11)-Ti(12) bond length is 1.40 Å. The Ti(11)-Ti(13) bond length is 2.97 Å. The Ti(11)-B(1) bond length is 2.28 Å. The Ti(11)-B(4) bond length is 2.28 Å. The Ti(11)-B(5) bond length is 1.91 Å. In the twelfth Ti site, Ti(12) is bonded in a distorted single-bond geometry to one Ti(11), one Ti(13), and one B(5) atom. The Ti(12)-Ti(13) bond length is 1.58 Å. The Ti(12)-B(5) bond length is 1.25 Å. In the thirteenth Ti site, Ti(13) is bonded in a 7-coordinate geometry to one Ti(11), one Ti(12), one Ti(3), one Ti(7), one B(5), one B(6), and one B(7) atom. The Ti(13)-B(5) bond length is 1.96 Å. The Ti(13)-B(6) bond length is 2.39 Å. The Ti(13)-B(7) bond length is 2.39 Å. In the fourteenth Ti site, Ti(14) is bonded in a 6-coordinate geometry to one Ti(10), one Ti(15), one Ti(7), one B(2), one B(3), and one B(6) atom. The Ti(14)-Ti(15) bond length is 1.40 Å. The Ti(14)-B(2) bond length is 1.78 Å. The Ti(14)-B(3) bond length is 1.78 Å. The Ti(14)-B(6) bond length is 1.91 Å. In the fifteenth Ti site, Ti(15) is bonded in a distorted single-bond geometry to one Ti(14), one Ti(16), and one B(6) atom. The Ti(15)-Ti(16) bond length is 1.58 Å. The Ti(15)-B(6) bond length is 1.25 Å. In the sixteenth Ti site, Ti(16) is bonded in a 2-coordinate geometry to one Ti(15) and one Ti(4) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a distorted L-shaped geometry to one Ti(11), one Ti(3), and one B(4) atom. The B(1)-B(4) bond length is 0.86 Å. In the second B site, B(2) is bonded in a 1-coordinate geometry to one Ti(14) and one Ti(9) atom. In the third B site, B(3) is bonded in a 1-coordinate geometry to one Ti(14) and one Ti(6) atom. In the fourth B site, B(4) is bonded in a 2-coordinate geometry to one Ti(11), one Ti(6), and one B(1) atom. In the fifth B site, B(5) is bonded in a single-bond geometry to one Ti(11), one Ti(12), and one Ti(13) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one Ti(13), one Ti(14), and one Ti(15) atom. In the seventh B site, B(7) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(13), and one Ti(3) atom. In the eighth B site, B(8) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(2), and one Ti(4) atom.