data_TiGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   24.8
_cell_angle_beta   24.8
_cell_angle_gamma   24.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaB2
_chemical_formula_sum   'Ti1 Ga1 B2'
_cell_volume   48.21
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.85  1.0
  B  B0  1  0.0  0.0  0.9  1.0
  B  B1  1  0.0  0.0  0.8  1.0

data_TiGaB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   2.91
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   104.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGaB2
_chemical_formula_sum   'Ti2 Ga2 B4'
_cell_volume   96.43
_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  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.15  1.0
  B  B2  2  0.0  0.0  0.1  1.0
  B  B3  2  0.0  0.0  0.2  1.0

Ti Ga B B
TiGaB2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiGaB2 clusters. Ti(1) is bonded in a single-bond geometry to one B(1) atom. The Ti(1)-B(1) bond length is 0.67 Å. Ga(1) is bonded in a linear geometry to one B(1) and one B(2) atom. The Ga(1)-B(1) bond length is 0.33 Å. The Ga(1)-B(2) bond length is 0.33 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one Ti(1) and one Ga(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Ga(1) atom.