data_ScTiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiPb
_chemical_formula_sum   'Sc1 Ti1 Pb1'
_cell_volume   77.43
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.38  0.38  0.38  1.0
  Pb  Pb0  1  0.69  0.69  0.69  1.0

data_ScTiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTiPb
_chemical_formula_sum   'Sc3 Ti3 Pb3'
_cell_volume   232.3
_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
  Ti  Ti1  3  0.0  0.0  0.62  1.0
  Pb  Pb2  3  0.0  0.0  0.31  1.0

Sc Ti Pb
ScTiPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to three equivalent Ti(1) and four equivalent Pb(1) atoms to form distorted ScTi3Pb4 hexagonal pyramids that share corners with six equivalent Pb(1)Sc4Ti4 hexagonal bipyramids, corners with four equivalent Ti(1)Sc3Pb4 hexagonal pyramids, corners with six equivalent Sc(1)Ti3Pb4 hexagonal pyramids, edges with three equivalent Pb(1)Sc4Ti4 hexagonal bipyramids, edges with six equivalent Sc(1)Ti3Pb4 hexagonal pyramids, and edges with six equivalent Ti(1)Sc3Pb4 hexagonal pyramids. All Sc(1)-Ti(1) bond lengths are 2.82 Å. There are three shorter (2.78 Å) and one longer (3.62 Å) Sc(1)-Pb(1) bond length. Ti(1) is bonded to three equivalent Sc(1) and four equivalent Pb(1) atoms to form distorted TiSc3Pb4 hexagonal pyramids that share corners with six equivalent Pb(1)Sc4Ti4 hexagonal bipyramids, corners with four equivalent Sc(1)Ti3Pb4 hexagonal pyramids, corners with six equivalent Ti(1)Sc3Pb4 hexagonal pyramids, edges with three equivalent Pb(1)Sc4Ti4 hexagonal bipyramids, edges with six equivalent Sc(1)Ti3Pb4 hexagonal pyramids, and edges with six equivalent Ti(1)Sc3Pb4 hexagonal pyramids. There are three shorter (2.78 Å) and one longer (3.62 Å) Ti(1)-Pb(1) bond length. Pb(1) is bonded to four equivalent Sc(1) and four equivalent Ti(1) atoms to form PbSc4Ti4 hexagonal bipyramids that share corners with six equivalent Sc(1)Ti3Pb4 hexagonal pyramids, corners with six equivalent Ti(1)Sc3Pb4 hexagonal pyramids, edges with twelve equivalent Pb(1)Sc4Ti4 hexagonal bipyramids, edges with three equivalent Sc(1)Ti3Pb4 hexagonal pyramids, and edges with three equivalent Ti(1)Sc3Pb4 hexagonal pyramids.