data_ZrTiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiHg2
_chemical_formula_sum   'Zr1 Ti1 Hg2'
_cell_volume   83.62
_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  0.14  0.0  0.34  1.0
  Ti  Ti2  1  0.0  0.0  0.42  1.0
  Hg  Hg0  1  0.0  0.0  0.04  1.0
  Hg  Hg1  1  0.14  0.0  0.5  1.0

data_ZrTiHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTiHg2
_chemical_formula_sum   'Zr1 Ti1 Hg2'
_cell_volume   83.67
_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
  Zr  Zr0  1  0.14  0.0  0.34  1.0
  Ti  Ti1  1  0.0  0.0  0.42  1.0
  Hg  Hg2  1  0.0  0.0  0.04  1.0
  Hg  Hg3  1  0.14  0.0  0.5  1.0

Zr Ti Hg Hg
ZrTiHg2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one ZrTiHg2 cluster. Zr(1) is bonded in a single-bond geometry to one Ti(1) and one Hg(1) atom. The Zr(1)-Ti(1) bond length is 0.77 Å. The Zr(1)-Hg(1) bond length is 2.72 Å. Ti(1) is bonded in a bent 120 degrees geometry to one Zr(1) and one Hg(2) atom. The Ti(1)-Hg(2) bond length is 0.81 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Ti(1) atom.