data_Ti2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   150.51
_cell_angle_beta   134.41
_cell_angle_gamma   55.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgBr
_chemical_formula_sum   'Ti2 Hg1 Br1'
_cell_volume   81.51
_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  Ti2  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.0  0.38  0.6  1.0
  Hg  Hg1  1  0.57  0.0  0.95  1.0
  Br  Br0  1  0.0  0.0  0.89  1.0

data_Ti2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.77
_cell_length_c   6.16
_cell_angle_alpha   112.79
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgBr
_chemical_formula_sum   'Ti2 Hg1 Br1'
_cell_volume   81.51
_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  Ti0  1  0.4  0.78  0.78  1.0
  Ti  Ti1  1  0.63  0.63  0.63  1.0
  Hg  Hg2  1  0.62  0.05  0.62  1.0
  Br  Br3  1  0.11  0.11  0.11  1.0

Ti Ti Hg Br
Ti2HgBr is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to two equivalent Ti(2), two equivalent Hg(1), and one Br(1) atom. There is one shorter (1.33 Å) and one longer (2.35 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.04 Å) and one longer (2.73 Å) Ti(1)-Hg(1) bond length. The Ti(1)-Br(1) bond length is 3.22 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Hg(1), and two equivalent Br(1) atoms. The Ti(2)-Hg(1) bond length is 2.12 Å. There is one shorter (2.40 Å) and one longer (2.58 Å) Ti(2)-Br(1) bond length. Hg(1) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(1) atoms. Br(1) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms.