data_AlVGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVGa4
_chemical_formula_sum   'Al1 V1 Ga4'
_cell_volume   96.33
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V5  1  0.46  0.46  0.46  1.0
  Ga  Ga1  1  0.55  0.55  0.73  1.0
  Ga  Ga2  1  0.55  0.73  0.55  1.0
  Ga  Ga3  1  0.73  0.55  0.55  1.0
  Ga  Ga4  1  0.73  0.73  0.73  1.0

data_AlVGa4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlVGa4
_chemical_formula_sum   'Al3 V3 Ga12'
_cell_volume   288.99
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.54  1.0
  Ga  Ga2  9  0.06  0.94  0.39  1.0
  Ga  Ga3  3  0.0  0.0  0.27  1.0

Al V Ga Ga Ga Ga
Al V Ga Ga Ga Ga 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
VGa4Al crystallizes in the trigonal R3m space group. V(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1), three equivalent Ga(2), and three equivalent Al(1) atoms. All V(1)-Ga(1) bond lengths are 1.97 Å. All V(1)-Ga(2) bond lengths are 3.07 Å. All V(1)-Al(1) bond lengths are 3.36 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Ga(1), and three equivalent Al(1) atoms. All Ga(2)-Ga(1) bond lengths are 1.64 Å. All Ga(2)-Al(1) bond lengths are 3.08 Å. In the second Ga site, Ga(1) is bonded in a 2-coordinate geometry to one V(1), one Ga(2), two equivalent Ga(1), and two equivalent Al(1) atoms. Both Ga(1)-Ga(1) bond lengths are 0.95 Å. Both Ga(1)-Al(1) bond lengths are 2.84 Å. Al(1) is bonded in a 12-coordinate geometry to three equivalent V(1), three equivalent Ga(2), and six equivalent Ga(1) atoms.