data_Li2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   144.3
_cell_angle_beta   144.3
_cell_angle_gamma   51.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaB
_chemical_formula_sum   'Li2 Ta1 B1'
_cell_volume   52.27
_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
  Li  Li1  1  0.64  0.0  0.42  1.0
  Li  Li2  1  0.0  0.64  0.42  1.0
  Ta  Ta3  1  0.0  0.0  0.83  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Li2TaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   115.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TaB
_chemical_formula_sum   'Li4 Ta2 B2'
_cell_volume   104.54
_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
  Li  Li0  4  0.32  0.32  0.23  1.0
  Ta  Ta1  2  0.0  0.0  0.17  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Li Li Ta B
Li2TaB is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2TaB clusters. Li(1) is bonded in a distorted single-bond geometry to one Ta(1) atom. The Li(1)-Ta(1) bond length is 1.31 Å. Ta(1) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one B(1) atom. The Ta(1)-B(1) bond length is 0.89 Å. B(1) is bonded in a single-bond geometry to one Ta(1) atom.