data_HfTl4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl4Bi
_chemical_formula_sum   'Hf1 Tl4 Bi1'
_cell_volume   169.53
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.49  0.49  0.29  1.0
  Tl  Tl3  1  0.49  0.29  0.49  1.0
  Tl  Tl4  1  0.29  0.49  0.49  1.0
  Tl  Tl5  1  0.29  0.29  0.29  1.0
  Bi  Bi0  1  0.59  0.59  0.59  1.0

data_HfTl4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTl4Bi
_chemical_formula_sum   'Hf3 Tl12 Bi3'
_cell_volume   508.59
_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
  Tl  Tl1  9  0.14  0.07  0.57  1.0
  Tl  Tl2  3  0.0  0.0  0.71  1.0
  Bi  Bi3  3  0.0  0.0  0.41  1.0

Hf Tl Tl Tl Tl Bi
HfTl4Bi crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Tl(2), six equivalent Tl(1), and three equivalent Bi(1) atoms to form distorted face-sharing HfTl9Bi3 cuboctahedra. All Hf(1)-Tl(2) bond lengths are 3.64 Å. All Hf(1)-Tl(1) bond lengths are 3.58 Å. All Hf(1)-Bi(1) bond lengths are 3.78 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), one Tl(2), two equivalent Tl(1), and one Bi(1) atom. The Tl(1)-Tl(2) bond length is 2.20 Å. Both Tl(1)-Tl(1) bond lengths are 1.27 Å. The Tl(1)-Bi(1) bond length is 2.58 Å. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to three equivalent Hf(1), three equivalent Tl(1), and three equivalent Bi(1) atoms. All Tl(2)-Bi(1) bond lengths are 3.63 Å. Bi(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1), three equivalent Tl(1), and three equivalent Tl(2) atoms.