data_TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   30.05
_cell_angle_beta   30.05
_cell_angle_gamma   30.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB
_chemical_formula_sum   'Ta2 B2'
_cell_volume   47.24
_cell_formula_units_Z   2
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  0.0  0.0  0.62  1.0
  Ta  Ta3  1  0.0  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.73  1.0
  B  B1  1  0.0  0.0  0.36  1.0

data_TaB
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TaB
_chemical_formula_sum   'Ta4 B4'
_cell_volume   94.49
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.0  0.07  1.0
  B  B1  4  0.0  0.0  0.18  1.0

Ta Ta B B
Ta Ta B B 0 2 o o o 1 3 o o o 
TaB is alpha oxygen-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tantalum boride molecules. Ta(1) is bonded in a distorted single-bond geometry to one B(1) atom. The Ta(1)-B(1) bond length is 0.66 Å. B(1) is bonded in a single-bond geometry to one Ta(1) atom.