data_VGaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGaPb2
_chemical_formula_sum   'V1 Ga1 Pb2'
_cell_volume   98.59
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.5  0.5  0.5  1.0
  Pb  Pb1  1  0.83  0.83  0.83  1.0
  Pb  Pb2  1  0.67  0.67  0.67  1.0

data_VGaPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   VGaPb2
_chemical_formula_sum   'V3 Ga3 Pb6'
_cell_volume   295.76
_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
  V  V0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.5  1.0
  Pb  Pb2  3  0.0  0.0  0.17  1.0
  Pb  Pb3  3  0.0  0.0  0.33  1.0

V Ga Pb Pb
V Ga Pb Pb 0 2 - - - 1 3 o o o 2 3 o o o 
VGaPb2 crystallizes in the trigonal R3m space group. V(1) is bonded to one Pb(1) and three equivalent Pb(2) atoms to form distorted VPb4 trigonal pyramids that share  a cornercorner with one Pb(2)V3GaPb trigonal bipyramid, corners with three equivalent Pb(1)VGa3Pb trigonal bipyramids, corners with six equivalent V(1)Pb4 trigonal pyramids, and edges with three equivalent Ga(1)Pb4 trigonal pyramids. The V(1)-Pb(1) bond length is 2.12 Å. All V(1)-Pb(2) bond lengths are 2.99 Å. Ga(1) is bonded to one Pb(2) and three equivalent Pb(1) atoms to form distorted GaPb4 trigonal pyramids that share  a cornercorner with one Pb(1)VGa3Pb trigonal bipyramid, corners with three equivalent Pb(2)V3GaPb trigonal bipyramids, corners with six equivalent Ga(1)Pb4 trigonal pyramids, and edges with three equivalent V(1)Pb4 trigonal pyramids. The Ga(1)-Pb(2) bond length is 2.12 Å. All Ga(1)-Pb(1) bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one V(1), three equivalent Ga(1), and one Pb(2) atom to form distorted PbVGa3Pb trigonal bipyramids that share corners with six equivalent Pb(1)VGa3Pb trigonal bipyramids,  a cornercorner with one Ga(1)Pb4 trigonal pyramid, corners with three equivalent V(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(2)V3GaPb trigonal bipyramids. The Pb(1)-Pb(2) bond length is 2.12 Å. In the second Pb site, Pb(2) is bonded to three equivalent V(1), one Ga(1), and one Pb(1) atom to form PbV3GaPb trigonal bipyramids that share corners with six equivalent Pb(2)V3GaPb trigonal bipyramids,  a cornercorner with one V(1)Pb4 trigonal pyramid, corners with three equivalent Ga(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(1)VGa3Pb trigonal bipyramids.