data_SrPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPdPb
_chemical_formula_sum   'Sr1 Pd1 Pb1'
_cell_volume   97.68
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.83  0.83  0.83  1.0
  Pb  Pb0  1  0.48  0.48  0.48  1.0

data_SrPdPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrPdPb
_chemical_formula_sum   'Sr3 Pd3 Pb3'
_cell_volume   293.03
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.17  1.0
  Pb  Pb2  3  0.0  0.0  0.52  1.0

Sr Pd Pb
Sr Pd Pb 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 1 2 + o o 1 2 o + o 1 2 o o + 
SrPdPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted single-bond geometry to one Pd(1) and six equivalent Pb(1) atoms. The Sr(1)-Pd(1) bond length is 2.18 Å. There are three shorter (3.53 Å) and three longer (3.78 Å) Sr(1)-Pb(1) bond lengths. Pd(1) is bonded in a single-bond geometry to one Sr(1) and three equivalent Pb(1) atoms. All Pd(1)-Pb(1) bond lengths are 2.99 Å. Pb(1) is bonded in a 9-coordinate geometry to six equivalent Sr(1) and three equivalent Pd(1) atoms.