data_Zr2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.34
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlV
_chemical_formula_sum   'Zr2 Al1 V1'
_cell_volume   75.24
_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  0.95  0.17  0.0  1.0
  Zr  Zr3  1  0.95  0.0  0.22  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.17  0.22  1.0

data_Zr2AlV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.34
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlV
_chemical_formula_sum   'Zr2 Al1 V1'
_cell_volume   75.24
_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  0.95  0.0  0.22  1.0
  Zr  Zr1  1  0.95  0.17  0.0  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.17  0.22  1.0

Zr Zr Al V
Zr Zr Al V 0 2 + o o 1 3 + o o 
Zr2VAl is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2VAl cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in an L-shaped geometry to one V(1) and one Al(1) atom. The Zr(1)-V(1) bond length is 1.01 Å. The Zr(1)-Al(1) bond length is 0.76 Å. In the second Zr site, Zr(2) is bonded in an L-shaped geometry to one V(1) and one Al(1) atom. The Zr(2)-V(1) bond length is 0.76 Å. The Zr(2)-Al(1) bond length is 1.01 Å. V(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. Al(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom.