data_ZrAl3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3V
_chemical_formula_sum   'Zr1 Al3 V1'
_cell_volume   128.5
_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  Zr3  1  0.52  0.52  0.52  1.0
  Al  Al0  1  0.52  0.0  0.52  1.0
  Al  Al1  1  0.52  0.52  0.0  1.0
  Al  Al2  1  0.0  0.52  0.52  1.0
  V  V4  1  0.0  0.0  0.0  1.0

data_ZrAl3V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrAl3V
_chemical_formula_sum   'Zr3 Al9 V3'
_cell_volume   385.5
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.52  1.0
  Al  Al1  9  0.17  0.83  0.35  1.0
  V  V2  3  0.0  0.0  0.0  1.0

Zr Al Al Al V
Zr Al Al Al V 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 2 o o o 0 2 o o + 0 4 + + + 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
ZrVAl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to six equivalent Al(1) atoms to form corner-sharing ZrAl6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.41 Å) and three longer (2.64 Å) Zr(1)-Al(1) bond lengths. V(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) atoms. All V(1)-Al(1) bond lengths are 3.40 Å. Al(1) is bonded in a linear geometry to two equivalent Zr(1) and one V(1) atom.