data_Ba2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlV
_chemical_formula_sum   'Ba2 Al1 V1'
_cell_volume   119.29
_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
  Ba  Ba1  1  0.0  0.43  0.53  1.0
  Ba  Ba2  1  0.43  0.0  0.53  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.43  0.43  0.0  1.0

data_Ba2AlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlV
_chemical_formula_sum   'Ba4 Al2 V2'
_cell_volume   238.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  4  0.21  0.21  0.53  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  V  V2  2  0.43  0.0  0.0  1.0

Ba Ba Al V
Ba Ba Al V 0 1 - o o 0 1 o o o 0 1 o + o 0 3 - o o 0 3 - o + 0 3 o o o 0 3 o o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o o 
Ba2VAl crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent V(1), and four equivalent Al(1) atoms. There are a spread of Ba(1)-Ba(1) bond distances ranging from 2.93-3.93 Å. There are a spread of Ba(1)-V(1) bond distances ranging from 3.15-3.87 Å. There are a spread of Ba(1)-Al(1) bond distances ranging from 3.15-3.87 Å. V(1) is bonded in a 9-coordinate geometry to eight equivalent Ba(1) and one Al(1) atom. The V(1)-Al(1) bond length is 2.93 Å. Al(1) is bonded in a 9-coordinate geometry to eight equivalent Ba(1) and one V(1) atom.