data_ScIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Pb
_chemical_formula_sum   'Sc1 Ir2 Pb1'
_cell_volume   76.49
_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  0.35  1.0
  Ir  Ir0  1  0.55  0.55  0.01  1.0
  Ir  Ir1  1  0.0  0.0  0.85  1.0
  Pb  Pb2  1  0.55  0.55  0.67  1.0

data_ScIr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIr2Pb
_chemical_formula_sum   'Sc2 Ir4 Pb2'
_cell_volume   152.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.35  1.0
  Ir  Ir1  2  0.0  0.0  0.85  1.0
  Ir  Ir2  2  0.05  0.5  0.01  1.0
  Pb  Pb3  2  0.05  0.5  0.67  1.0

Sc Ir Ir Pb
ScIr2Pb crystallizes in the monoclinic Cm space group. Sc(1) is bonded to four equivalent Sc(1), four equivalent Ir(1), and four equivalent Pb(1) atoms to form a mixture of distorted corner and face-sharing ScSc4Ir4Pb4 cuboctahedra. All Sc(1)-Sc(1) bond lengths are 3.11 Å. There are a spread of Sc(1)-Ir(1) bond distances ranging from 3.31-3.62 Å. There are a spread of Sc(1)-Pb(1) bond distances ranging from 3.20-3.52 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 13-coordinate geometry to four equivalent Sc(1), four equivalent Ir(1), four equivalent Ir(2), and one Pb(1) atom. All Ir(1)-Ir(1) bond lengths are 3.11 Å. There are a spread of Ir(1)-Ir(2) bond distances ranging from 2.34-2.76 Å. The Ir(1)-Pb(1) bond length is 2.71 Å. In the second Ir site, Ir(2) is bonded in a 8-coordinate geometry to four equivalent Ir(1) and four equivalent Pb(1) atoms. There are a spread of Ir(2)-Pb(1) bond distances ranging from 2.42-2.82 Å. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Sc(1), one Ir(1), and four equivalent Ir(2) atoms.