data_Sc6Pb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18
_cell_length_b   11.18
_cell_length_c   11.18
_cell_angle_alpha   132.43
_cell_angle_beta   58.75
_cell_angle_gamma   147.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Pb5
_chemical_formula_sum   'Sc12 Pb10'
_cell_volume   549.18
_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
  Sc  Sc0  1  0.51  0.19  0.56  1.0
  Sc  Sc1  1  0.5  0.96  0.0  1.0
  Sc  Sc2  1  0.62  0.17  0.0  1.0
  Sc  Sc3  1  0.52  0.96  0.12  1.0
  Sc  Sc4  1  0.99  0.78  0.0  1.0
  Sc  Sc5  1  0.11  0.57  0.0  1.0
  Sc  Sc6  1  0.4  0.17  0.12  1.0
  Sc  Sc7  1  0.0  0.55  0.56  1.0
  Sc  Sc8  1  0.89  0.57  0.12  1.0
  Sc  Sc9  1  0.51  0.81  0.56  1.0
  Sc  Sc10  1  0.01  0.78  0.12  1.0
  Sc  Sc11  1  0.0  0.94  0.56  1.0
  Pb  Pb12  1  0.59  0.54  0.12  1.0
  Pb  Pb13  1  0.73  0.28  0.12  1.0
  Pb  Pb14  1  0.92  0.28  0.12  1.0
  Pb  Pb15  1  0.0  0.0  0.56  1.0
  Pb  Pb16  1  0.78  0.03  0.12  1.0
  Pb  Pb17  1  0.92  0.21  0.0  1.0
  Pb  Pb18  1  0.73  0.72  0.0  1.0
  Pb  Pb19  1  0.78  0.46  0.0  1.0
  Pb  Pb20  1  0.59  0.46  0.0  1.0
  Pb  Pb21  1  0.0  0.0  0.69  1.0

data_Sc6Pb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.25
_cell_length_b   9.02
_cell_length_c   11.18
_cell_angle_alpha   113.78
_cell_angle_beta   106.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Pb5
_chemical_formula_sum   'Sc12 Pb10'
_cell_volume   549.18
_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
  Sc  Sc0  1  0.05  0.88  0.65  1.0
  Sc  Sc1  1  0.17  0.0  0.55  1.0
  Sc  Sc2  1  0.25  0.44  0.74  1.0
  Sc  Sc3  1  0.38  0.44  0.38  1.0
  Sc  Sc4  1  0.45  0.88  0.56  1.0
  Sc  Sc5  1  0.57  0.0  0.46  1.0
  Sc  Sc6  1  0.63  0.44  0.12  1.0
  Sc  Sc7  1  0.66  0.88  0.65  1.0
  Sc  Sc8  1  0.78  0.0  0.79  1.0
  Sc  Sc9  1  0.84  0.88  0.33  1.0
  Sc  Sc10  1  0.96  0.0  0.46  1.0
  Sc  Sc11  1  0.99  0.44  0.99  1.0
  Pb  Pb12  1  0.16  0.88  0.43  1.0
  Pb  Pb13  1  0.16  0.88  0.24  1.0
  Pb  Pb14  1  0.21  0.0  0.29  1.0
  Pb  Pb15  1  0.31  0.31  0.31  1.0
  Pb  Pb16  1  0.41  0.88  0.82  1.0
  Pb  Pb17  1  0.44  0.44  0.44  1.0
  Pb  Pb18  1  0.46  0.0  0.87  1.0
  Pb  Pb19  1  0.46  0.0  0.69  1.0
  Pb  Pb20  1  0.72  0.0  0.99  1.0
  Pb  Pb21  1  0.9  0.88  0.12  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb 0 21 o o o 0 15 o o o 0 11 o - o 0 7 o - o 0 7 + o o 0 20 o o + 0 18 o o + 0 3 o - o 0 9 o - o 1 2 o + o 1 13 o + o 1 3 o o o 1 5 o o o 1 6 o + o 1 9 o o - 2 13 o o o 2 6 o o o 2 9 o - - 3 5 o o o 4 10 + o o 4 6 + + o 4 7 + o - 5 19 - o o 5 13 - o o 5 10 o o o 5 8 - o o 5 17 - o o 6 10 o - o 6 12 o o o 6 19 o o o 6 13 o o o 6 9 o o o 7 16 - o o 7 14 - o o 7 9 o o o 8 19 o o o 8 10 + o o 9 19 o + + 9 12 o o o 9 21 + + o 9 15 + + o 9 11 + o o 10 19 - o o 11 15 o + o 11 21 o + o 12 20 o o o 14 17 o o o 14 16 o o o 18 20 o o o 
Sc6Pb5 crystallizes in the triclinic P1 space group. There are eleven inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one Sc(12), one Sc(4), two equivalent Sc(8), one Pb(10), one Pb(7), and one Pb(9) atom. The Sc(1)-Sc(12) bond length is 3.64 Å. The Sc(1)-Sc(4) bond length is 3.69 Å. There is one shorter (3.00 Å) and one longer (3.84 Å) Sc(1)-Sc(8) bond length. The Sc(1)-Pb(10) bond length is 3.77 Å. The Sc(1)-Pb(7) bond length is 3.72 Å. The Sc(1)-Pb(9) bond length is 3.74 Å. In the second Sc site, Sc(2) is bonded in a 1-coordinate geometry to one Sc(4) and one Pb(2) atom. The Sc(2)-Sc(4) bond length is 1.45 Å. The Sc(2)-Pb(2) bond length is 1.66 Å. In the third Sc site, Sc(3,9) is bonded in a distorted single-bond geometry to one Pb(2) atom. The Sc(3,9)-Pb(2) bond length is 1.37 Å. In the fourth Sc site, Sc(4) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one Pb(2), one Pb(3), and one Pb(5) atom. The Sc(4)-Pb(2) bond length is 1.98 Å. The Sc(4)-Pb(3) bond length is 2.42 Å. The Sc(4)-Pb(5) bond length is 2.41 Å. In the fifth Sc site, Sc(5) is bonded in a 4-coordinate geometry to one Sc(11), one Sc(8), one Pb(7), one Pb(8), and one Pb(9) atom. The Sc(5)-Sc(11) bond length is 1.45 Å. The Sc(5)-Sc(8) bond length is 3.69 Å. The Sc(5)-Pb(7) bond length is 2.41 Å. The Sc(5)-Pb(8) bond length is 1.98 Å. The Sc(5)-Pb(9) bond length is 2.42 Å. In the sixth Sc site, Sc(6) is bonded in a 1-coordinate geometry to one Pb(6) atom. The Sc(6)-Pb(6) bond length is 2.52 Å. In the seventh Sc site, Sc(7) is bonded in a 1-coordinate geometry to one Pb(1) atom. The Sc(7)-Pb(1) bond length is 2.52 Å. In the eighth Sc site, Sc(8) is bonded in a distorted hexagonal planar geometry to one Sc(10), one Sc(5), two equivalent Sc(1), one Pb(3), and one Pb(5) atom. The Sc(8)-Sc(10) bond length is 3.64 Å. The Sc(8)-Pb(3) bond length is 3.74 Å. The Sc(8)-Pb(5) bond length is 3.72 Å. In the ninth Sc site, Sc(10) is bonded in a 2-coordinate geometry to one Sc(8), one Pb(1), and one Pb(4) atom. The Sc(10)-Pb(1) bond length is 3.75 Å. The Sc(10)-Pb(4) bond length is 3.84 Å. In the tenth Sc site, Sc(11) is bonded in a 1-coordinate geometry to one Sc(5) and one Pb(8) atom. The Sc(11)-Pb(8) bond length is 1.66 Å. In the eleventh Sc site, Sc(12) is bonded in a water-like geometry to one Sc(1), one Pb(10), and one Pb(4) atom. The Sc(12)-Pb(10) bond length is 1.05 Å. The Sc(12)-Pb(4) bond length is 0.70 Å. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Sc(10), one Sc(7), one Pb(7), and one Pb(9) atom. The Pb(1)-Pb(7) bond length is 2.20 Å. The Pb(1)-Pb(9) bond length is 1.03 Å. In the second Pb site, Pb(2) is bonded in a 1-coordinate geometry to one Sc(2); one Sc(3,9); and one Sc(4) atom. In the third Pb site, Pb(3) is bonded in a distorted single-bond geometry to one Sc(4), one Sc(8), one Pb(5), and one Pb(6) atom. The Pb(3)-Pb(5) bond length is 1.76 Å. The Pb(3)-Pb(6) bond length is 1.03 Å. In the fourth Pb site, Pb(4) is bonded in a single-bond geometry to one Sc(10) and one Sc(12) atom. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one Sc(4), one Sc(8), one Pb(3), one Pb(6), and one Pb(7) atom. The Pb(5)-Pb(6) bond length is 2.20 Å. The Pb(5)-Pb(7) bond length is 2.28 Å. In the sixth Pb site, Pb(6) is bonded in a distorted water-like geometry to one Sc(6), one Pb(3), and one Pb(5) atom. In the seventh Pb site, Pb(7) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(5), one Pb(1), one Pb(5), and one Pb(9) atom. The Pb(7)-Pb(9) bond length is 1.76 Å. In the eighth Pb site, Pb(8) is bonded in a 1-coordinate geometry to one Sc(11); one Sc(3,9); and one Sc(5) atom. The Pb(8)-Sc(3,9) bond length is 1.37 Å. In the ninth Pb site, Pb(9) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(5), one Pb(1), and one Pb(7) atom. In the tenth Pb site, Pb(10) is bonded in a single-bond geometry to one Sc(1) and one Sc(12) atom.