data_HfAgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAgPb
_chemical_formula_sum   'Hf1 Ag1 Pb1'
_cell_volume   75.64
_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
  Hf  Hf1  1  0.36  0.36  0.36  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.68  0.68  0.68  1.0

data_HfAgPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfAgPb
_chemical_formula_sum   'Hf3 Ag3 Pb3'
_cell_volume   226.93
_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
  Hf  Hf0  3  0.0  0.0  0.64  1.0
  Ag  Ag1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.32  1.0

Hf Ag Pb
Hf Ag Pb 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
HfAgPb is half-Heusler structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Ag(1) and four equivalent Pb(1) atoms to form HfAg3Pb4 hexagonal pyramids that share corners with three equivalent Pb(1)Hf4Ag3 hexagonal pyramids, corners with six equivalent Hf(1)Ag3Pb4 hexagonal pyramids, edges with three equivalent Pb(1)Hf4Ag3 hexagonal pyramids, and edges with six equivalent Hf(1)Ag3Pb4 hexagonal pyramids. All Hf(1)-Ag(1) bond lengths are 2.75 Å. There are three shorter (2.74 Å) and one longer (3.74 Å) Hf(1)-Pb(1) bond length. Ag(1) is bonded in a hexagonal planar geometry to three equivalent Hf(1) and three equivalent Pb(1) atoms. All Ag(1)-Pb(1) bond lengths are 2.74 Å. Pb(1) is bonded to four equivalent Hf(1) and three equivalent Ag(1) atoms to form distorted PbHf4Ag3 hexagonal pyramids that share corners with three equivalent Hf(1)Ag3Pb4 hexagonal pyramids, corners with six equivalent Pb(1)Hf4Ag3 hexagonal pyramids, edges with three equivalent Hf(1)Ag3Pb4 hexagonal pyramids, and edges with six equivalent Pb(1)Hf4Ag3 hexagonal pyramids.