data_Nb4SbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4SbPb
_chemical_formula_sum   'Nb4 Sb1 Pb1'
_cell_volume   123.97
_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  Nb0  1  0.95  0.95  0.97  1.0
  Nb  Nb1  1  0.95  0.97  0.95  1.0
  Nb  Nb2  1  0.97  0.95  0.95  1.0
  Nb  Nb3  1  0.97  0.97  0.97  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.94  0.94  0.94  1.0

data_Nb4SbPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   13.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb4SbPb
_chemical_formula_sum   'Nb12 Sb3 Pb3'
_cell_volume   371.91
_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  9  0.01  0.02  0.05  1.0
  Nb  Nb1  3  0.0  0.0  0.03  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.06  1.0

Nb Nb Nb Nb Sb Pb
Nb Nb Nb Nb Sb Pb 0 2 o o o 0 1 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 3 4 + + + 
Nb4PbSb is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Nb4PbSb clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Nb(2), two equivalent Nb(1), and one Pb(1) atom. The Nb(1)-Nb(2) bond length is 0.24 Å. Both Nb(1)-Nb(1) bond lengths are 0.14 Å. The Nb(1)-Pb(1) bond length is 0.25 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to three equivalent Nb(1) and one Sb(1) atom. The Nb(2)-Sb(1) bond length is 0.42 Å. Pb(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. Sb(1) is bonded in a single-bond geometry to one Nb(2) atom.