data_ZrTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   148.28
_cell_angle_beta   130.85
_cell_angle_gamma   59.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Hg
_chemical_formula_sum   'Zr1 Tl2 Hg1'
_cell_volume   100.62
_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
  Zr  Zr3  1  0.0  0.0  0.59  1.0
  Tl  Tl1  1  0.0  0.0  0.92  1.0
  Tl  Tl2  1  0.73  0.0  0.92  1.0
  Hg  Hg0  1  0.0  0.64  0.57  1.0

data_ZrTl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.28
_cell_length_c   6.34
_cell_angle_alpha   114.57
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Hg
_chemical_formula_sum   'Zr1 Tl2 Hg1'
_cell_volume   100.62
_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
  Zr  Zr0  1  0.0  0.59  0.59  1.0
  Tl  Tl1  1  0.0  0.92  0.19  1.0
  Tl  Tl2  1  0.0  0.92  0.92  1.0
  Hg  Hg3  1  0.36  0.93  0.93  1.0

Zr Tl Tl Hg
ZrHgTl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 2-coordinate geometry to one Hg(1), one Tl(1), and two equivalent Tl(2) atoms. The Zr(1)-Hg(1) bond length is 2.18 Å. The Zr(1)-Tl(1) bond length is 2.09 Å. There is one shorter (3.41 Å) and one longer (3.65 Å) Zr(1)-Tl(2) bond length. Hg(1) is bonded in a distorted single-bond geometry to one Zr(1), one Tl(1), and two equivalent Tl(2) atoms. The Hg(1)-Tl(1) bond length is 1.24 Å. There is one shorter (2.32 Å) and one longer (2.37 Å) Hg(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Zr(1), one Hg(1), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.69 Å. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Hg(1), and one Tl(1) atom.