data_CaHfAgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfAgPb
_chemical_formula_sum   'Ca1 Hf1 Ag1 Pb1'
_cell_volume   100.32
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.53  0.53  0.53  1.0
  Ag  Ag0  1  0.69  0.69  0.69  1.0
  Pb  Pb3  1  0.84  0.84  0.84  1.0

data_CaHfAgPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfAgPb
_chemical_formula_sum   'Ca3 Hf3 Ag3 Pb3'
_cell_volume   300.95
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.47  1.0
  Ag  Ag2  3  0.0  0.0  0.31  1.0
  Pb  Pb3  3  0.0  0.0  0.16  1.0

Ca Hf Ag Pb
CaHfAgPb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ag(1) and one Pb(1) atom. All Ca(1)-Ag(1) bond lengths are 3.02 Å. The Ca(1)-Pb(1) bond length is 1.99 Å. Hf(1) is bonded to one Ag(1) and three equivalent Pb(1) atoms to form distorted HfAgPb3 trigonal pyramids that share corners with three equivalent Ag(1)Ca3HfPb trigonal bipyramids and corners with six equivalent Hf(1)AgPb3 trigonal pyramids. The Hf(1)-Ag(1) bond length is 1.99 Å. All Hf(1)-Pb(1) bond lengths are 3.02 Å. Ag(1) is bonded to three equivalent Ca(1), one Hf(1), and one Pb(1) atom to form distorted AgCa3HfPb trigonal bipyramids that share corners with six equivalent Ag(1)Ca3HfPb trigonal bipyramids and corners with three equivalent Hf(1)AgPb3 trigonal pyramids. The Ag(1)-Pb(1) bond length is 1.99 Å. Pb(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Hf(1), and one Ag(1) atom.