data_Zr2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.18
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VB
_chemical_formula_sum   'Zr2 V1 B1'
_cell_volume   63.57
_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
  Zr  Zr2  1  0.72  0.09  0.0  1.0
  Zr  Zr3  1  0.72  0.0  0.21  1.0
  V  V1  1  0.0  0.09  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.18
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VB
_chemical_formula_sum   'Zr2 V1 B1'
_cell_volume   63.57
_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
  Zr  Zr0  1  0.72  0.0  0.21  1.0
  Zr  Zr1  1  0.72  0.09  0.0  1.0
  V  V2  1  0.0  0.09  0.21  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zr Zr V B
Zr2VB is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2VB cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2) and one B(1) atom. The Zr(1)-Zr(2) bond length is 0.99 Å. The Zr(1)-B(1) bond length is 1.03 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(1) and one V(1) atom. The Zr(2)-V(1) bond length is 1.03 Å. V(1) is bonded in a distorted L-shaped geometry to one Zr(2) and one B(1) atom. The V(1)-B(1) bond length is 0.99 Å. B(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one V(1) atom.