data_Al4VPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4VPb
_chemical_formula_sum   'Al4 V1 Pb1'
_cell_volume   105.84
_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  0.7  0.7  0.8  1.0
  Al  Al1  1  0.7  0.8  0.7  1.0
  Al  Al2  1  0.8  0.7  0.7  1.0
  Al  Al3  1  0.8  0.8  0.8  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.63  0.63  0.63  1.0

data_Al4VPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4VPb
_chemical_formula_sum   'Al12 V3 Pb3'
_cell_volume   317.52
_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  9  0.03  0.07  0.26  1.0
  Al  Al1  3  0.0  0.0  0.2  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.37  1.0

Al Al Al Al V Pb
Al Al Al Al V Pb 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + + + 0 4 + + o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + + 1 4 + + o 1 4 + o + 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + + 2 4 + + o 2 4 o + + 2 4 + o + 2 5 o o o 3 4 + + + 3 4 + + o 3 4 o + + 3 4 + o + 4 5 - - o 4 5 - o - 4 5 o - - 
VAl4Pb crystallizes in the trigonal R3m space group. V(1) is bonded in a 4-coordinate geometry to one Al(2) and three equivalent Pb(1) atoms. The V(1)-Al(2) bond length is 2.54 Å. All V(1)-Pb(1) bond lengths are 3.10 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Al(2), two equivalent Al(1), and one Pb(1) atom. The Al(1)-Al(2) bond length is 0.93 Å. Both Al(1)-Al(1) bond lengths are 0.54 Å. The Al(1)-Pb(1) bond length is 1.41 Å. In the second Al site, Al(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1) and three equivalent Al(1) atoms. Pb(1) is bonded in a 3-coordinate geometry to three equivalent V(1) and three equivalent Al(1) atoms.