data_Hf2TlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlPb
_chemical_formula_sum   'Hf2 Tl1 Pb1'
_cell_volume   101.34
_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  Hf0  1  0.85  0.85  0.85  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.7  0.7  0.7  1.0
  Pb  Pb2  1  0.55  0.55  0.55  1.0

data_Hf2TlPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2TlPb
_chemical_formula_sum   'Hf6 Tl3 Pb3'
_cell_volume   304.02
_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  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.15  1.0
  Tl  Tl2  3  0.0  0.0  0.3  1.0
  Pb  Pb3  3  0.0  0.0  0.45  1.0

Hf Hf Tl Pb
Hf Hf Tl Pb 0 2 o o o 0 1 + + + 2 3 o o o 
Hf2TlPb crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one Hf(2), one Tl(1), and three equivalent Pb(1) atoms to form distorted HfHfTlPb3 trigonal bipyramids that share corners with six equivalent Hf(1)HfTlPb3 trigonal bipyramids and corners with three equivalent Hf(2)HfTl3 trigonal pyramids. The Hf(1)-Hf(2) bond length is 1.92 Å. The Hf(1)-Tl(1) bond length is 1.92 Å. All Hf(1)-Pb(1) bond lengths are 3.05 Å. In the second Hf site, Hf(2) is bonded to one Hf(1) and three equivalent Tl(1) atoms to form distorted HfHfTl3 trigonal pyramids that share corners with three equivalent Hf(1)HfTlPb3 trigonal bipyramids and corners with six equivalent Hf(2)HfTl3 trigonal pyramids. All Hf(2)-Tl(1) bond lengths are 3.05 Å. Tl(1) is bonded in a distorted linear geometry to one Hf(1), three equivalent Hf(2), and one Pb(1) atom. The Tl(1)-Pb(1) bond length is 1.92 Å. Pb(1) is bonded in a distorted single-bond geometry to three equivalent Hf(1) and one Tl(1) atom.