data_NbBi4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi4Pb
_chemical_formula_sum   'Nb1 Bi4 Pb1'
_cell_volume   184.9
_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  Nb4  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.39  0.39  0.66  1.0
  Bi  Bi1  1  0.39  0.66  0.39  1.0
  Bi  Bi2  1  0.66  0.39  0.39  1.0
  Bi  Bi3  1  0.66  0.66  0.66  1.0
  Pb  Pb5  1  0.26  0.26  0.26  1.0

data_NbBi4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   15.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbBi4Pb
_chemical_formula_sum   'Nb3 Bi12 Pb3'
_cell_volume   554.69
_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
  Bi  Bi1  9  0.09  0.18  0.52  1.0
  Bi  Bi2  3  0.0  0.0  0.34  1.0
  Pb  Pb3  3  0.0  0.0  0.74  1.0

Nb Bi Bi Bi Bi Pb
Nb Bi Bi Bi Bi Pb 0 4 - - o 0 4 - o - 0 4 o - - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 3 - o o 0 2 o - o 0 1 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
NbPbBi4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Bi(1) and three equivalent Bi(2) atoms. All Nb(1)-Bi(1) bond lengths are 3.51 Å. All Nb(1)-Bi(2) bond lengths are 3.70 Å. Pb(1) is bonded in a 3-coordinate geometry to six equivalent Bi(1) atoms. There are three shorter (3.26 Å) and three longer (3.53 Å) Pb(1)-Bi(1) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Pb(1), one Bi(2), and two equivalent Bi(1) atoms. The Bi(1)-Bi(2) bond length is 2.98 Å. Both Bi(1)-Bi(1) bond lengths are 1.72 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Bi(1) atoms.