data_V3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   155.22
_cell_angle_beta   154.7
_cell_angle_gamma   35.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3B4
_chemical_formula_sum   'V3 B4'
_cell_volume   59.99
_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
  V  V0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.49  0.0  0.48  1.0
  V  V2  1  0.0  0.52  0.13  1.0
  B  B3  1  0.0  0.52  0.8  1.0
  B  B4  1  0.49  0.0  0.81  1.0
  B  B5  1  0.0  0.0  0.48  1.0
  B  B6  1  0.0  0.0  0.75  1.0

data_V3B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   3.04
_cell_length_c   6.95
_cell_angle_alpha   102.65
_cell_angle_beta   102.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3B4
_chemical_formula_sum   'V3 B4'
_cell_volume   59.99
_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
  V  V0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.01  0.52  0.01  1.0
  V  V2  1  0.87  0.39  0.39  1.0
  B  B3  1  0.2  0.72  0.72  1.0
  B  B4  1  0.25  0.25  0.25  1.0
  B  B5  1  0.52  0.52  0.52  1.0
  B  B6  1  0.68  0.19  0.68  1.0

V V V B B B B
V V V B B B B 0 1 - o - 0 1 o o o 0 6 o o - 0 3 o - - 1 3 o - - 1 4 o o o 1 6 + o o 2 5 o + o 2 6 o + o 2 6 o o - 2 3 o o - 3 4 - o - 3 4 - + o 3 4 o o o 3 4 o + + 3 5 o + + 3 5 o o o 4 5 o o o 4 5 + o + 5 6 o o o 
V3B4 crystallizes in the triclinic P1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to two equivalent V(2), one B(2), one B(4), and two equivalent B(1) atoms. There is one shorter (1.48 Å) and one longer (1.57 Å) V(1)-V(2) bond length. The V(1)-B(2) bond length is 2.41 Å. The V(1)-B(4) bond length is 1.76 Å. There is one shorter (2.17 Å) and one longer (2.76 Å) V(1)-B(1) bond length. In the second V site, V(2) is bonded in a 4-coordinate geometry to two equivalent V(1), one B(1), one B(2), and one B(4) atom. The V(2)-B(1) bond length is 2.42 Å. The V(2)-B(2) bond length is 2.29 Å. The V(2)-B(4) bond length is 2.02 Å. In the third V site, V(3) is bonded in a 4-coordinate geometry to one B(1), one B(2), two equivalent B(3), and two equivalent B(4) atoms. The V(3)-B(1) bond length is 2.29 Å. The V(3)-B(2) bond length is 2.42 Å. There is one shorter (1.52 Å) and one longer (1.97 Å) V(3)-B(3) bond length. There is one shorter (1.63 Å) and one longer (1.86 Å) V(3)-B(4) bond length. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 10-coordinate geometry to one V(2), one V(3), two equivalent V(1), two equivalent B(3), and four equivalent B(2) atoms. There is one shorter (1.84 Å) and one longer (2.18 Å) B(1)-B(3) bond length. There are a spread of B(1)-B(2) bond distances ranging from 2.12-2.17 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one V(1), one V(2), one V(3), two equivalent B(3), and four equivalent B(1) atoms. There is one shorter (1.66 Å) and one longer (2.11 Å) B(2)-B(3) bond length. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent V(3), two equivalent B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 4-coordinate geometry to one V(1), one V(2), and two equivalent V(3) atoms.