data_Mg2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83
_cell_length_b   9.83
_cell_length_c   9.83
_cell_angle_alpha   17.07
_cell_angle_beta   17.07
_cell_angle_gamma   17.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlV
_chemical_formula_sum   'Mg2 Al1 V1'
_cell_volume   71.39
_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
  Mg  Mg1  1  0.0  0.0  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.21  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.53  1.0

data_Mg2AlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.92
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   99.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2AlV
_chemical_formula_sum   'Mg4 Al2 V2'
_cell_volume   142.78
_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
  Mg  Mg0  2  0.0  0.0  0.15  1.0
  Mg  Mg1  2  0.0  0.0  0.79  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.47  1.0

Mg Mg Al V
Mg Mg Al V 0 2 o o + 0 3 o o o 1 2 o o o 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Mg2VAl crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one V(1) and one Al(1) atom. The Mg(1)-V(1) bond length is 3.16 Å. The Mg(1)-Al(1) bond length is 1.48 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one V(1) and one Al(1) atom. The Mg(2)-V(1) bond length is 3.16 Å. The Mg(2)-Al(1) bond length is 2.03 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one Mg(1); one Mg(2); and six V(1,1) atoms to form a mixture of distorted corner and edge-sharing VMg2V6 hexagonal bipyramids. All V(1)-V(1,1) bond lengths are 2.92 Å. In the second V site, V(1) is bonded to one Mg(1); one Mg(2); and six V(1,1) atoms to form a mixture of distorted corner and edge-sharing VMg2V6 hexagonal bipyramids. The V(1)-Mg(1) bond length is 3.16 Å. The V(1)-Mg(2) bond length is 3.16 Å. Both V(1)-V(1) bond lengths are 2.92 Å. Al(1) is bonded in a distorted linear geometry to one Mg(1) and one Mg(2) atom.