data_TaTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiB2
_chemical_formula_sum   'Ta1 Ti1 B2'
_cell_volume   47.11
_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  Ta2  1  0.36  0.36  0.79  1.0
  Ti  Ti3  1  0.0  0.0  0.25  1.0
  B  B0  1  0.36  0.36  0.44  1.0
  B  B1  1  0.0  0.0  0.13  1.0

data_TaTiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTiB2
_chemical_formula_sum   'Ta2 Ti2 B4'
_cell_volume   94.23
_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
  Ta  Ta0  2  0.36  0.0  0.79  1.0
  Ti  Ti1  2  0.0  0.0  0.25  1.0
  B  B2  2  0.0  0.0  0.13  1.0
  B  B3  2  0.36  0.0  0.44  1.0

Ta Ti B B
Ta Ti B B 0 3 o o + 0 3 o + + 0 3 + o + 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o o 1 2 o o o 1 2 o - o 1 2 - o o 
TiTaB2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a distorted single-bond geometry to one B(2) and four equivalent B(1) atoms. The Ti(1)-B(2) bond length is 0.80 Å. There are a spread of Ti(1)-B(1) bond distances ranging from 1.83-2.75 Å. Ta(1) is bonded in a 2-coordinate geometry to one B(1) and one B(2) atom. The Ta(1)-B(1) bond length is 2.22 Å. The Ta(1)-B(2) bond length is 2.57 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Ta(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Ti(1) and one Ta(1) atom.