data_HfTl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   5.49
_cell_angle_alpha   109.04
_cell_angle_beta   109.04
_cell_angle_gamma   30.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Ag
_chemical_formula_sum   'Hf1 Tl2 Ag1'
_cell_volume   93.91
_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  0.54  0.0  0.94  1.0
  Tl  Tl2  1  0.01  0.0  0.45  1.0
  Tl  Tl3  1  0.56  0.0  0.5  1.0
  Ag  Ag0  1  0.53  0.0  0.86  1.0

data_HfTl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.49
_cell_length_c   6.02
_cell_angle_alpha   109.04
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Ag
_chemical_formula_sum   'Hf1 Tl2 Ag1'
_cell_volume   93.91
_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  0.94  0.54  1.0
  Tl  Tl1  1  0.0  0.45  0.01  1.0
  Tl  Tl2  1  0.0  0.5  0.56  1.0
  Ag  Ag3  1  0.0  0.86  0.53  1.0

Hf Tl Tl Ag
HfAgTl2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a single-bond geometry to one Ag(1) and one Tl(1) atom. The Hf(1)-Ag(1) bond length is 0.43 Å. The Hf(1)-Tl(1) bond length is 3.25 Å. Ag(1) is bonded in a distorted single-bond geometry to one Hf(1), one Tl(1), and one Tl(2) atom. The Ag(1)-Tl(1) bond length is 3.22 Å. The Ag(1)-Tl(2) bond length is 2.03 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Hf(1), one Ag(1), two equivalent Tl(1), and two equivalent Tl(2) atoms. Both Tl(1)-Tl(1) bond lengths are 3.13 Å. There is one shorter (2.81 Å) and one longer (3.22 Å) Tl(1)-Tl(2) bond length. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ag(1) and two equivalent Tl(1) atoms.