data_Ti2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeHg
_chemical_formula_sum   'Ti2 Fe1 Hg1'
_cell_volume   63.22
_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  0.42  0.2  0.55  1.0
  Ti  Ti3  1  0.42  0.8  0.55  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.84  0.0  0.0  1.0

data_Ti2FeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeHg
_chemical_formula_sum   'Ti2 Fe1 Hg1'
_cell_volume   63.22
_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  0.55  0.42  0.2  1.0
  Ti  Ti1  1  0.55  0.42  0.8  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  -0.0  0.84  0.0  1.0

Ti Ti Fe Hg
Ti Ti Fe Hg 0 1 o - o 2 3 - o o 
Ti2FeHg crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Fe(1), and two equivalent Hg(1) atoms. There is one shorter (1.83 Å) and one longer (2.75 Å) Ti(1)-Ti(2) bond length. There is one shorter (2.38 Å) and one longer (2.56 Å) Ti(1)-Fe(1) bond length. There is one shorter (2.71 Å) and one longer (2.87 Å) Ti(1)-Hg(1) bond length. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and two equivalent Hg(1) atoms. There is one shorter (2.38 Å) and one longer (2.56 Å) Ti(2)-Hg(1) bond length. Fe(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Hg(1) atom. The Fe(1)-Hg(1) bond length is 0.74 Å. Hg(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1), two equivalent Ti(2), and one Fe(1) atom.