data_TiHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti1 Hg2 Br1'
_cell_volume   93.26
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.71  0.71  0.2  1.0
  Hg  Hg2  1  0.71  0.71  0.75  1.0
  Br  Br0  1  0.0  0.0  0.98  1.0

data_TiHg2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiHg2Br
_chemical_formula_sum   'Ti2 Hg4 Br2'
_cell_volume   186.51
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.21  0.5  0.2  1.0
  Hg  Hg2  2  0.21  0.5  0.75  1.0
  Br  Br3  2  0.0  0.0  0.98  1.0

Ti Hg Hg Br
Ti Hg Hg Br 0 3 o o - 0 1 - - o 0 2 - - - 1 3 + + - 2 3 + + o 
TiHg2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiHg2Br clusters. Ti(1) is bonded in a single-bond geometry to one Hg(1) and one Br(1) atom. The Ti(1)-Hg(1) bond length is 2.14 Å. The Ti(1)-Br(1) bond length is 0.17 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Br(1) atom. The Hg(2)-Br(1) bond length is 2.27 Å. Br(1) is bonded in a single-bond geometry to one Ti(1) and one Hg(2) atom.