data_ScNbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbPb2
_chemical_formula_sum   'Sc1 Nb1 Pb2'
_cell_volume   107.19
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.89  0.89  0.89  1.0
  Pb  Pb1  1  0.66  0.66  0.66  1.0
  Pb  Pb2  1  0.77  0.77  0.77  1.0

data_ScNbPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   13.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNbPb2
_chemical_formula_sum   'Sc3 Nb3 Pb6'
_cell_volume   321.56
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.11  1.0
  Pb  Pb2  3  0.0  0.0  0.23  1.0
  Pb  Pb3  3  0.0  0.0  0.34  1.0

Sc Nb Pb Pb
ScNbPb2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Nb(1) and three equivalent Pb(1) atoms. The Sc(1)-Nb(1) bond length is 1.50 Å. All Sc(1)-Pb(1) bond lengths are 3.08 Å. Nb(1) is bonded in a linear geometry to one Sc(1), one Pb(2), and three equivalent Pb(1) atoms. The Nb(1)-Pb(2) bond length is 1.50 Å. All Nb(1)-Pb(1) bond lengths are 3.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Nb(1), and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 1.50 Å. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Nb(1) and one Pb(1) atom.