data_Bi3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Pb
_chemical_formula_sum   'Bi6 Pb2'
_cell_volume   258.22
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.59  0.0  0.18  1.0
  Bi  Bi1  1  0.78  0.0  0.18  1.0
  Bi  Bi2  1  0.18  0.59  0.0  1.0
  Bi  Bi3  1  0.18  0.78  0.0  1.0
  Bi  Bi4  1  0.0  0.18  0.78  1.0
  Bi  Bi5  1  0.0  0.18  0.59  1.0
  Pb  Pb6  1  0.18  0.18  0.18  1.0
  Pb  Pb7  1  0.0  0.0  0.0  1.0

data_Bi3Pb
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Bi3Pb
_chemical_formula_sum   'Bi18 Pb6'
_cell_volume   774.67
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Bi  Bi0  9  0.0  0.41  0.59  1.0
  Bi  Bi1  9  0.01  0.21  0.99  1.0
  Pb  Pb2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.18  1.0

Bi Bi Bi Bi Bi Bi Pb Pb
PbBi3 crystallizes in the trigonal R3 space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted tetrahedral geometry to one Pb(2) and three equivalent Bi(1) atoms. The Pb(1)-Pb(2) bond length is 2.03 Å. All Pb(1)-Bi(1) bond lengths are 2.85 Å. In the second Pb site, Pb(2) is bonded in a distorted trigonal pyramidal geometry to one Pb(1) and three equivalent Bi(2) atoms. All Pb(2)-Bi(2) bond lengths are 1.85 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.17 Å. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to one Pb(2) and one Bi(1) atom.