data_TaVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   139.02
_cell_angle_beta   139.02
_cell_angle_gamma   59.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVB2
_chemical_formula_sum   'Ta1 V1 B2'
_cell_volume   44.3
_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  0.65  0.0  0.04  1.0
  V  V3  1  0.0  0.0  0.09  1.0
  B  B0  1  0.0  0.65  0.04  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_TaVB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   4.7
_cell_angle_alpha   110.49
_cell_angle_beta   110.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVB2
_chemical_formula_sum   'Ta1 V1 B2'
_cell_volume   44.3
_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  Ta0  1  0.04  0.4  0.4  1.0
  V  V1  1  0.09  0.09  0.09  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.4  0.04  0.4  1.0

Ta V B B
Ta V B B 0 2 + - o 0 3 + o o 0 1 + o o 1 3 o o o 1 2 o - o 2 3 o + o 
TaVB2 crystallizes in the triclinic P1 space group. Ta(1) is bonded in a 6-coordinate geometry to one V(1), one B(2), and four equivalent B(1) atoms. The Ta(1)-V(1) bond length is 1.52 Å. The Ta(1)-B(2) bond length is 2.89 Å. There are a spread of Ta(1)-B(1) bond distances ranging from 1.65-3.01 Å. V(1) is bonded in a distorted single-bond geometry to one Ta(1), one B(1), and one B(2) atom. The V(1)-B(1) bond length is 1.52 Å. The V(1)-B(2) bond length is 0.41 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to four equivalent Ta(1) and one V(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Ta(1) and one V(1) atom.