data_Nb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   18.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pb
_chemical_formula_sum   'Nb16 Pb8'
_cell_volume   507.3
_cell_formula_units_Z   8
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  0.0  0.26  0.49  1.0
  Nb  Nb1  1  0.82  0.63  0.91  1.0
  Nb  Nb2  1  0.82  0.63  0.29  1.0
  Nb  Nb3  1  0.0  0.26  0.1  1.0
  Nb  Nb4  1  0.41  0.44  0.2  1.0
  Nb  Nb5  1  0.82  0.0  0.2  1.0
  Nb  Nb6  1  0.59  0.44  0.2  1.0
  Nb  Nb7  1  0.41  0.44  0.0  1.0
  Nb  Nb8  1  0.82  0.0  0.0  1.0
  Nb  Nb9  1  0.59  0.44  0.0  1.0
  Nb  Nb10  1  0.62  0.06  0.8  1.0
  Nb  Nb11  1  0.0  0.66  0.8  1.0
  Nb  Nb12  1  0.38  0.06  0.8  1.0
  Nb  Nb13  1  0.21  0.83  0.6  1.0
  Nb  Nb14  1  0.82  0.23  0.6  1.0
  Nb  Nb15  1  0.44  0.83  0.6  1.0
  Pb  Pb16  1  0.0  0.0  0.93  1.0
  Pb  Pb17  1  0.0  0.0  0.47  1.0
  Pb  Pb18  1  0.0  0.0  0.73  1.0
  Pb  Pb19  1  0.0  0.0  0.67  1.0
  Pb  Pb20  1  0.0  0.26  0.36  1.0
  Pb  Pb21  1  0.82  0.63  0.03  1.0
  Pb  Pb22  1  0.82  0.63  0.56  1.0
  Pb  Pb23  1  0.0  0.26  0.84  1.0

data_Nb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   18.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pb
_chemical_formula_sum   'Nb16 Pb8'
_cell_volume   507.3
_cell_formula_units_Z   8
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  -0.0  0.26  0.1  1.0
  Nb  Nb1  1  -0.0  0.26  0.49  1.0
  Nb  Nb2  1  -0.0  0.66  0.8  1.0
  Nb  Nb3  1  0.21  0.83  0.6  1.0
  Nb  Nb4  1  0.38  0.06  0.8  1.0
  Nb  Nb5  1  0.41  0.44  0.0  1.0
  Nb  Nb6  1  0.41  0.44  0.2  1.0
  Nb  Nb7  1  0.44  0.83  0.6  1.0
  Nb  Nb8  1  0.59  0.44  0.0  1.0
  Nb  Nb9  1  0.59  0.44  0.2  1.0
  Nb  Nb10  1  0.62  0.06  0.8  1.0
  Nb  Nb11  1  0.82  0.0  -0.0  1.0
  Nb  Nb12  1  0.82  0.0  0.2  1.0
  Nb  Nb13  1  0.82  0.23  0.6  1.0
  Nb  Nb14  1  0.82  0.63  0.29  1.0
  Nb  Nb15  1  0.82  0.63  0.91  1.0
  Pb  Pb16  1  -0.0  0.26  0.36  1.0
  Pb  Pb17  1  -0.0  0.26  0.84  1.0
  Pb  Pb18  1  0.0  0.0  0.47  1.0
  Pb  Pb19  1  0.0  0.0  0.67  1.0
  Pb  Pb20  1  0.0  0.0  0.73  1.0
  Pb  Pb21  1  0.0  0.0  0.93  1.0
  Pb  Pb22  1  0.82  0.63  0.03  1.0
  Pb  Pb23  1  0.82  0.63  0.56  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Pb Pb Pb Pb Pb Pb Pb Pb
PbNb2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Nb(15), one Pb(2), and one Pb(5) atom. The Nb(1)-Nb(15) bond length is 2.21 Å. The Nb(1)-Pb(2) bond length is 1.50 Å. The Nb(1)-Pb(5) bond length is 2.37 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(12) and one Pb(1) atom. The Nb(2)-Nb(12) bond length is 2.21 Å. The Nb(2)-Pb(1) bond length is 1.85 Å. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one Nb(6), one Nb(7), one Pb(2), and two equivalent Pb(5) atoms. The Nb(3)-Nb(6) bond length is 2.73 Å. The Nb(3)-Nb(7) bond length is 2.12 Å. The Nb(3)-Pb(2) bond length is 3.73 Å. There is one shorter (3.02 Å) and one longer (3.41 Å) Nb(3)-Pb(5) bond length. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Nb(5), one Nb(6), one Nb(8), one Nb(9), and one Pb(6) atom. The Nb(4)-Nb(5) bond length is 2.66 Å. The Nb(4)-Nb(6) bond length is 2.17 Å. The Nb(4)-Nb(8) bond length is 2.76 Å. The Nb(4)-Nb(9) bond length is 2.29 Å. The Nb(4)-Pb(6) bond length is 3.02 Å. In the fifth Nb site, Nb(5) is bonded in a distorted single-bond geometry to one Nb(4), one Nb(7), two equivalent Nb(6), and one Pb(5) atom. The Nb(5)-Nb(7) bond length is 1.01 Å. There is one shorter (2.82 Å) and one longer (3.00 Å) Nb(5)-Nb(6) bond length. The Nb(5)-Pb(5) bond length is 3.62 Å. In the sixth Nb site, Nb(6) is bonded in a 8-coordinate geometry to one Nb(3), one Nb(4), two equivalent Nb(5), two equivalent Nb(7), one Pb(5), and one Pb(6) atom. There is one shorter (2.73 Å) and one longer (3.36 Å) Nb(6)-Nb(7) bond length. The Nb(6)-Pb(5) bond length is 3.27 Å. The Nb(6)-Pb(6) bond length is 3.66 Å. In the seventh Nb site, Nb(7) is bonded in a distorted single-bond geometry to one Nb(3), one Nb(5), and two equivalent Nb(6) atoms. In the eighth Nb site, Nb(8) is bonded in a 1-coordinate geometry to one Nb(10) and one Nb(4) atom. The Nb(8)-Nb(10) bond length is 1.01 Å. In the ninth Nb site, Nb(9) is bonded in a 2-coordinate geometry to one Nb(4), one Pb(1), and one Pb(6) atom. The Nb(9)-Pb(1) bond length is 1.71 Å. The Nb(9)-Pb(6) bond length is 2.18 Å. In the tenth Nb site, Nb(10) is bonded in a distorted single-bond geometry to one Nb(8) and one Pb(6) atom. The Nb(10)-Pb(6) bond length is 1.35 Å. In the eleventh Nb site, Nb(11) is bonded in a 3-coordinate geometry to one Nb(13), one Pb(3), and one Pb(8) atom. The Nb(11)-Nb(13) bond length is 1.30 Å. The Nb(11)-Pb(3) bond length is 2.67 Å. The Nb(11)-Pb(8) bond length is 2.02 Å. In the twelfth Nb site, Nb(12) is bonded in a 4-coordinate geometry to one Nb(13), one Nb(2), one Pb(3), and one Pb(8) atom. The Nb(12)-Nb(13) bond length is 2.21 Å. The Nb(12)-Pb(3) bond length is 2.30 Å. The Nb(12)-Pb(8) bond length is 2.38 Å. In the thirteenth Nb site, Nb(13) is bonded in a 5-coordinate geometry to one Nb(11), one Nb(12), one Pb(1), one Pb(3), and one Pb(8) atom. The Nb(13)-Pb(1) bond length is 3.12 Å. The Nb(13)-Pb(3) bond length is 2.39 Å. The Nb(13)-Pb(8) bond length is 3.00 Å. In the fourteenth Nb site, Nb(14) is bonded in a 3-coordinate geometry to one Nb(16), one Pb(4), and one Pb(7) atom. The Nb(14)-Nb(16) bond length is 1.30 Å. The Nb(14)-Pb(4) bond length is 2.23 Å. The Nb(14)-Pb(7) bond length is 2.02 Å. In the fifteenth Nb site, Nb(15) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(16), one Pb(4), and one Pb(7) atom. The Nb(15)-Nb(16) bond length is 2.21 Å. The Nb(15)-Pb(4) bond length is 2.36 Å. The Nb(15)-Pb(7) bond length is 2.38 Å. In the sixteenth Nb site, Nb(16) is bonded in a 3-coordinate geometry to one Nb(14), one Nb(15), and one Pb(7) atom. The Nb(16)-Pb(7) bond length is 3.00 Å. There are eight inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted water-like geometry to one Nb(13), one Nb(2), and one Nb(9) atom. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Nb(1), one Nb(3), and one Pb(5) atom. The Pb(2)-Pb(5) bond length is 2.47 Å. In the third Pb site, Pb(3) is bonded in a 5-coordinate geometry to one Nb(11), one Nb(12), one Nb(13), one Pb(4), and one Pb(8) atom. The Pb(3)-Pb(4) bond length is 1.11 Å. The Pb(3)-Pb(8) bond length is 2.47 Å. In the fourth Pb site, Pb(4) is bonded in a distorted trigonal planar geometry to one Nb(14), one Nb(15), and one Pb(3) atom. In the fifth Pb site, Pb(5) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(5), one Nb(6), two equivalent Nb(3), and one Pb(2) atom. In the sixth Pb site, Pb(6) is bonded in a distorted single-bond geometry to one Nb(10), one Nb(4), one Nb(6), and one Nb(9) atom. In the seventh Pb site, Pb(7) is bonded in a 2-coordinate geometry to one Nb(14), one Nb(15), and one Nb(16) atom. In the eighth Pb site, Pb(8) is bonded in a 2-coordinate geometry to one Nb(11), one Nb(12), one Nb(13), and one Pb(3) atom.