data_La2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2AlV
_chemical_formula_sum   'La2 Al1 V1'
_cell_volume   98.15
_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
  La  La1  1  0.66  0.66  0.66  1.0
  La  La2  1  0.83  0.83  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.49  0.49  0.49  1.0

data_La2AlV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2AlV
_chemical_formula_sum   'La6 Al3 V3'
_cell_volume   294.45
_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
  La  La0  3  0.0  0.0  0.17  1.0
  La  La1  3  0.0  0.0  0.34  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  V  V3  3  0.0  0.0  0.51  1.0

La La Al V
La La Al V 0 3 o o o 0 1 o o o 1 2 + + + 
La2VAl crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one La(2), one V(1), and three equivalent Al(1) atoms to form distorted LaLaAl3V trigonal bipyramids that share corners with six equivalent La(1)LaAl3V trigonal bipyramids,  a cornercorner with one Al(1)La4 trigonal pyramid, corners with three equivalent V(1)La4 trigonal pyramids, and edges with three equivalent La(2)LaAlV3 trigonal bipyramids. The La(1)-La(2) bond length is 2.15 Å. The La(1)-V(1) bond length is 2.15 Å. All La(1)-Al(1) bond lengths are 2.99 Å. In the second La site, La(2) is bonded to one La(1), three equivalent V(1), and one Al(1) atom to form distorted LaLaAlV3 trigonal bipyramids that share corners with six equivalent La(2)LaAlV3 trigonal bipyramids,  a cornercorner with one V(1)La4 trigonal pyramid, corners with three equivalent Al(1)La4 trigonal pyramids, and edges with three equivalent La(1)LaAl3V trigonal bipyramids. All La(2)-V(1) bond lengths are 2.99 Å. The La(2)-Al(1) bond length is 2.15 Å. V(1) is bonded to one La(1) and three equivalent La(2) atoms to form distorted VLa4 trigonal pyramids that share  a cornercorner with one La(2)LaAlV3 trigonal bipyramid, corners with three equivalent La(1)LaAl3V trigonal bipyramids, corners with six equivalent V(1)La4 trigonal pyramids, and edges with three equivalent Al(1)La4 trigonal pyramids. Al(1) is bonded to one La(2) and three equivalent La(1) atoms to form distorted AlLa4 trigonal pyramids that share  a cornercorner with one La(1)LaAl3V trigonal bipyramid, corners with three equivalent La(2)LaAlV3 trigonal bipyramids, corners with six equivalent Al(1)La4 trigonal pyramids, and edges with three equivalent V(1)La4 trigonal pyramids.