data_ScPb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38
_cell_length_b   9.38
_cell_length_c   9.38
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPb4
_chemical_formula_sum   'Sc4 Pb16'
_cell_volume   635.16
_cell_formula_units_Z   4
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  Sc16  1  0.68  0.68  0.68  1.0
  Sc  Sc17  1  0.27  0.73  0.73  1.0
  Sc  Sc18  1  0.73  0.27  0.73  1.0
  Sc  Sc19  1  0.73  0.73  0.27  1.0
  Pb  Pb0  1  0.45  0.45  0.45  1.0
  Pb  Pb1  1  0.03  0.97  0.97  1.0
  Pb  Pb2  1  0.97  0.03  0.97  1.0
  Pb  Pb3  1  0.97  0.97  0.03  1.0
  Pb  Pb4  1  0.0  0.0  0.32  1.0
  Pb  Pb5  1  0.0  0.0  0.51  1.0
  Pb  Pb6  1  0.0  0.32  0.0  1.0
  Pb  Pb7  1  0.0  0.51  0.0  1.0
  Pb  Pb8  1  0.32  0.0  0.0  1.0
  Pb  Pb9  1  0.51  0.0  0.0  1.0
  Pb  Pb10  1  0.42  0.0  0.71  1.0
  Pb  Pb11  1  0.0  0.42  0.71  1.0
  Pb  Pb12  1  0.0  0.71  0.42  1.0
  Pb  Pb13  1  0.42  0.71  0.0  1.0
  Pb  Pb14  1  0.71  0.42  0.0  1.0
  Pb  Pb15  1  0.71  0.0  0.42  1.0

data_ScPb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.32
_cell_length_b   15.32
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScPb4
_chemical_formula_sum   'Sc12 Pb48'
_cell_volume   1905.47
_cell_formula_units_Z   12
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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Sc  Sc0  9  0.02  0.51  0.24  1.0
  Sc  Sc1  3  0.0  0.0  0.68  1.0
  Pb  Pb2  18  0.0  0.29  0.71  1.0
  Pb  Pb3  9  0.0  0.5  0.5  1.0
  Pb  Pb4  9  0.04  0.02  0.99  1.0
  Pb  Pb5  9  0.22  0.11  0.11  1.0
  Pb  Pb6  3  0.0  0.0  0.45  1.0

Sc Sc Sc Sc Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb
ScPb4 crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Pb(1) and three equivalent Pb(2) atoms. The Sc(1)-Pb(1) bond length is 2.20 Å. All Sc(1)-Pb(2) bond lengths are 2.94 Å. In the second Sc site, Sc(2) is bonded in a distorted hexagonal planar geometry to one Pb(3), one Pb(4), and four equivalent Pb(5) atoms. The Sc(2)-Pb(3) bond length is 2.60 Å. The Sc(2)-Pb(4) bond length is 2.42 Å. There are two shorter (2.56 Å) and two longer (3.06 Å) Sc(2)-Pb(5) bond lengths. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Sc(1) atom. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one Sc(1), one Pb(3), and two equivalent Pb(2) atoms. The Pb(2)-Pb(3) bond length is 2.57 Å. Both Pb(2)-Pb(2) bond lengths are 0.97 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one Sc(2), one Pb(2), and one Pb(4) atom. The Pb(3)-Pb(4) bond length is 1.69 Å. In the fourth Pb site, Pb(4) is bonded in a 2-coordinate geometry to one Sc(2) and one Pb(3) atom. In the fifth Pb site, Pb(5) is bonded in a 2-coordinate geometry to two equivalent Sc(2) atoms.