data_HfTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2As
_chemical_formula_sum   'Hf1 Tl2 As1'
_cell_volume   102.72
_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  0.04  0.0  0.72  1.0
  Tl  Tl2  1  0.0  0.0  0.28  1.0
  Tl  Tl3  1  0.04  0.0  0.11  1.0
  As  As0  1  0.0  0.0  0.36  1.0

data_HfTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2As
_chemical_formula_sum   'Hf1 Tl2 As1'
_cell_volume   102.72
_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  0.04  0.0  0.72  1.0
  Tl  Tl1  1  0.0  0.0  0.28  1.0
  Tl  Tl2  1  0.04  0.0  0.11  1.0
  As  As3  1  0.0  0.0  0.36  1.0

Hf Tl Tl As
HfTl2As crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 6-coordinate geometry to four equivalent Hf(1), one Tl(2), and one As(1) atom. All Hf(1)-Hf(1) bond lengths are 3.31 Å. The Hf(1)-Tl(2) bond length is 3.70 Å. The Hf(1)-As(1) bond length is 3.53 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Tl(2) and one As(1) atom. The Tl(1)-Tl(2) bond length is 1.71 Å. The Tl(1)-As(1) bond length is 0.72 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Hf(1) and one Tl(1) atom. As(1) is bonded in a single-bond geometry to one Hf(1) and one Tl(1) atom.