data_TiRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   146.24
_cell_angle_beta   130.66
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Hg
_chemical_formula_sum   'Ti1 Re2 Hg1'
_cell_volume   66.16
_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
  Re  Re1  1  0.0  0.26  0.5  1.0
  Re  Re2  1  0.57  0.0  0.16  1.0
  Hg  Hg0  1  0.0  0.0  0.66  1.0

data_TiRe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.52
_cell_length_c   5.41
_cell_angle_alpha   114.67
_cell_angle_beta   106.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Hg
_chemical_formula_sum   'Ti1 Re2 Hg1'
_cell_volume   66.16
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.16  0.59  1.0
  Re  Re2  1  0.74  0.24  0.24  1.0
  Hg  Hg3  1  0.0  0.66  0.66  1.0

Ti Re Re Hg
Ti Re Re Hg 0 1 o o o 0 3 o o - 1 2 - o o 1 3 o o o 2 3 o o - 2 3 + o o 
TiRe2Hg crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 3-coordinate geometry to one Re(2), two equivalent Re(1), and one Hg(1) atom. The Ti(1)-Re(2) bond length is 2.60 Å. There is one shorter (1.71 Å) and one longer (2.31 Å) Ti(1)-Re(1) bond length. The Ti(1)-Hg(1) bond length is 1.84 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Re(2), and one Hg(1) atom. The Re(1)-Re(2) bond length is 2.02 Å. The Re(1)-Hg(1) bond length is 2.19 Å. In the second Re site, Re(2) is bonded in a 4-coordinate geometry to one Ti(1), one Re(1), and two equivalent Hg(1) atoms. There is one shorter (2.12 Å) and one longer (2.45 Å) Re(2)-Hg(1) bond length. Hg(1) is bonded in a 1-coordinate geometry to one Ti(1), one Re(1), and two equivalent Re(2) atoms.