data_TiSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Hg
_chemical_formula_sum   'Ti1 Si2 Hg1'
_cell_volume   68.73
_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
  Si  Si1  1  0.66  0.24  0.46  1.0
  Si  Si2  1  0.66  0.76  0.46  1.0
  Hg  Hg0  1  0.33  0.0  0.0  1.0

data_TiSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   93.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Hg
_chemical_formula_sum   'Ti1 Si2 Hg1'
_cell_volume   68.73
_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
  Si  Si1  1  0.46  0.66  0.76  1.0
  Si  Si2  1  0.46  0.66  0.24  1.0
  Hg  Hg3  1  0.0  0.33  0.0  1.0

Ti Si Si Hg
Ti Si Si Hg 0 3 o o o 0 1 - o o 0 1 - o - 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 2 3 o + o 2 3 o + + 
TiHgSi2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 1-coordinate geometry to one Hg(1), two equivalent Si(1), and two equivalent Si(2) atoms. The Ti(1)-Hg(1) bond length is 1.60 Å. There is one shorter (2.45 Å) and one longer (2.58 Å) Ti(1)-Si(1) bond length. There is one shorter (2.36 Å) and one longer (2.49 Å) Ti(1)-Si(2) bond length. Hg(1) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Si(1), and two equivalent Si(2) atoms. There is one shorter (2.36 Å) and one longer (2.49 Å) Hg(1)-Si(1) bond length. There is one shorter (2.45 Å) and one longer (2.58 Å) Hg(1)-Si(2) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Hg(1), and two equivalent Si(2) atoms. There is one shorter (2.30 Å) and one longer (2.55 Å) Si(1)-Si(2) bond length. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Hg(1), and two equivalent Si(1) atoms.