data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   3.19
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   93.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf6 Tl2'
_cell_volume   182.92
_cell_formula_units_Z   2
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  0.92  0.39  0.0  1.0
  Hf  Hf1  1  0.36  0.39  0.1  1.0
  Hf  Hf2  1  0.23  0.8  0.05  1.0
  Hf  Hf3  1  0.22  0.8  0.6  1.0
  Hf  Hf4  1  0.78  0.8  0.51  1.0
  Hf  Hf5  1  0.91  0.39  0.55  1.0
  Tl  Tl6  1  0.37  0.8  0.35  1.0
  Tl  Tl7  1  0.76  0.39  0.26  1.0

data_Hf3Tl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.19
_cell_length_b   7.55
_cell_length_c   7.62
_cell_angle_alpha   93.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf6 Tl2'
_cell_volume   182.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.21  0.71  1.0
  Hf  Hf1  2  0.2  0.65  0.8  1.0
  Hf  Hf2  2  0.2  0.66  0.25  1.0
  Tl  Tl3  2  0.2  0.8  0.55  1.0

Hf Hf Hf Hf Hf Hf Tl Tl
Hf Hf Hf Hf Hf Hf Tl Tl 0 7 o o o 0 2 + o o 1 2 o o o 1 6 o o o 1 6 o - o 2 6 o o o 3 5 - o o 3 6 o o o 4 5 o o o 4 7 o + o 4 7 o o o 5 7 o o o 
Hf3Tl crystallizes in the triclinic P-1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to three equivalent Hf(3) and one Tl(1) atom. There are a spread of Hf(1)-Hf(3) bond distances ranging from 2.69-3.41 Å. The Hf(1)-Tl(1) bond length is 2.31 Å. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to two equivalent Hf(3) and three equivalent Tl(1) atoms. There is one shorter (1.68 Å) and one longer (2.17 Å) Hf(2)-Hf(3) bond length. There are a spread of Hf(2)-Tl(1) bond distances ranging from 2.32-3.20 Å. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to two equivalent Hf(2), three equivalent Hf(1), and one Tl(1) atom. The Hf(3)-Tl(1) bond length is 2.47 Å. Tl(1) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(3), and three equivalent Hf(2) atoms.