data_TiFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Hg
_chemical_formula_sum   'Ti1 Fe2 Hg1'
_cell_volume   58.87
_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
  Fe  Fe0  1  0.58  0.58  0.25  1.0
  Fe  Fe1  1  0.58  0.58  0.66  1.0
  Hg  Hg2  1  0.0  0.0  0.95  1.0

data_TiFe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFe2Hg
_chemical_formula_sum   'Ti2 Fe4 Hg2'
_cell_volume   117.75
_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
  Fe  Fe1  2  0.08  0.5  0.25  1.0
  Fe  Fe2  2  0.08  0.5  0.66  1.0
  Hg  Hg3  2  0.0  0.0  0.95  1.0

Ti Fe Fe Hg
TiFe2Hg crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to four equivalent Fe(1) and one Hg(1) atom. There are a spread of Ti(1)-Fe(1) bond distances ranging from 2.37-2.96 Å. The Ti(1)-Hg(1) bond length is 0.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 2.43 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Fe(1), four equivalent Fe(2), and four equivalent Hg(1) atoms. All Fe(2)-Fe(2) bond lengths are 3.16 Å. There are a spread of Fe(2)-Hg(1) bond distances ranging from 2.56-3.11 Å. In the third Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Fe(1), four equivalent Fe(2), and four equivalent Hg(1) atoms. The Fe(2)-Fe(1) bond length is 2.43 Å. There are a spread of Fe(2)-Hg(1) bond distances ranging from 2.56-3.11 Å. Hg(1) is bonded in a single-bond geometry to one Ti(1) and four Fe(2,2) atoms.