data_NbV3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV3Pb
_chemical_formula_sum   'Nb1 V3 Pb1'
_cell_volume   122.03
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.48  0.0  0.48  1.0
  V  V3  1  0.48  0.48  0.0  1.0
  V  V4  1  0.0  0.48  0.48  1.0
  Pb  Pb0  1  0.48  0.48  0.48  1.0

data_NbV3Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbV3Pb
_chemical_formula_sum   'Nb3 V9 Pb3'
_cell_volume   366.1
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  V  V1  9  0.01  0.51  0.99  1.0
  Pb  Pb2  3  0.0  0.0  0.48  1.0

Nb V V V Pb
NbV3Pb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded to twelve equivalent V(1) atoms to form NbV12 cuboctahedra that share corners with twelve equivalent Nb(1)V12 cuboctahedra, faces with six equivalent Nb(1)V12 cuboctahedra, and faces with eight equivalent Pb(1)V6 octahedra. There are a spread of Nb(1)-V(1) bond distances ranging from 3.37-3.65 Å. V(1) is bonded in a linear geometry to four equivalent Nb(1) and two equivalent Pb(1) atoms. There is one shorter (2.38 Å) and one longer (2.58 Å) V(1)-Pb(1) bond length. Pb(1) is bonded to six equivalent V(1) atoms to form PbV6 octahedra that share corners with six equivalent Pb(1)V6 octahedra and faces with eight equivalent Nb(1)V12 cuboctahedra. The corner-sharing octahedra are not tilted.