data_TiB5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   38.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB5
_chemical_formula_sum   'Ti1 B5'
_cell_volume   49.2
_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  Ti5  1  0.92  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.62  1.0
  B  B1  1  0.0  0.0  0.91  1.0
  B  B2  1  0.0  0.0  0.45  1.0
  B  B3  1  0.92  0.0  0.96  1.0
  B  B4  1  0.92  0.0  0.38  1.0

data_TiB5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.84
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB5
_chemical_formula_sum   'Ti1 B5'
_cell_volume   49.2
_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  Ti0  1  0.46  0.92  0.46  1.0
  B  B1  1  0.04  0.92  0.04  1.0
  B  B2  1  0.09  0.0  0.09  1.0
  B  B3  1  0.38  0.0  0.38  1.0
  B  B4  1  0.55  0.0  0.55  1.0
  B  B5  1  0.62  0.92  0.62  1.0

Ti B B B B B
TiB3(B)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one boron molecule and one TiB3 cluster. In the TiB3 cluster, Ti(1) is bonded in a distorted water-like geometry to one B(1) and one B(3) atom. The Ti(1)-B(1) bond length is 0.49 Å. The Ti(1)-B(3) bond length is 0.49 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Ti(1) atom. In the second B site, B(3) is bonded in a single-bond geometry to one Ti(1) and one B(5) atom. The B(3)-B(5) bond length is 0.45 Å. In the third B site, B(5) is bonded in a 1-coordinate geometry to one B(3) atom.