data_HfTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.7
_cell_length_b   10.7
_cell_length_c   10.7
_cell_angle_alpha   17.43
_cell_angle_beta   17.43
_cell_angle_gamma   17.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaTl2
_chemical_formula_sum   'Hf1 Ta1 Tl2'
_cell_volume   96.1
_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  0.0  0.0  0.57  1.0
  Ta  Ta1  1  0.0  0.0  0.9  1.0
  Tl  Tl2  1  0.0  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.74  1.0

data_HfTaTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   3.24
_cell_length_c   10.7
_cell_angle_alpha   90.0
_cell_angle_beta   100.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaTl2
_chemical_formula_sum   'Hf2 Ta2 Tl4'
_cell_volume   192.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.43  1.0
  Ta  Ta1  2  0.0  0.0  0.1  1.0
  Tl  Tl2  2  0.0  0.0  0.26  1.0
  Tl  Tl3  2  0.0  0.0  0.79  1.0

Hf Ta Tl Tl
Hf Ta Tl Tl 0 3 o o o 1 3 o o o 1 2 o o + 2 2 o + - 2 2 + - o 2 2 + o - 
HfTaTl2 crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to one Tl(1) and one Tl(2) atom. The Hf(1)-Tl(1) bond length is 3.89 Å. The Hf(1)-Tl(2) bond length is 1.84 Å. Ta(1) is bonded in a single-bond geometry to one Tl(1) and one Tl(2) atom. The Ta(1)-Tl(1) bond length is 3.26 Å. The Ta(1)-Tl(2) bond length is 1.71 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Hf(1), one Ta(1), and six equivalent Tl(1) atoms to form a mixture of distorted corner and edge-sharing TlHfTaTl6 hexagonal bipyramids. All Tl(1)-Tl(1) bond lengths are 3.24 Å. In the second Tl site, Tl(2) is bonded in a linear geometry to one Hf(1) and one Ta(1) atom.