data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf3 Tl1'
_cell_volume   91.22
_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  0.19  0.0  0.01  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.19  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0

data_Hf3Tl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf3 Tl1'
_cell_volume   91.27
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.19  0.0  0.01  1.0
  Hf  Hf2  1  0.19  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0

Hf Hf Hf Tl
Hf3Tl crystallizes in the monoclinic Pm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Hf(3) atom. The Hf(1)-Hf(2) bond length is 0.60 Å. The Hf(1)-Hf(3) bond length is 1.82 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) and one Tl(1) atom. The Hf(2)-Tl(1) bond length is 3.57 Å. In the third Hf site, Hf(3) is bonded in a distorted single-bond geometry to one Hf(1) and one Tl(1) atom. The Hf(3)-Tl(1) bond length is 3.75 Å. Tl(1) is bonded to one Hf(2), one Hf(3), and four equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing TlHf2Tl4 octahedra. The corner-sharing octahedra are not tilted. All Tl(1)-Tl(1) bond lengths are 3.15 Å.