data_TiCd2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Hg
_chemical_formula_sum   'Ti1 Cd2 Hg1'
_cell_volume   82.98
_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
  Cd  Cd0  1  0.55  0.55  0.03  1.0
  Cd  Cd1  1  0.55  0.55  0.64  1.0
  Hg  Hg2  1  0.0  0.0  0.33  1.0

data_TiCd2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCd2Hg
_chemical_formula_sum   'Ti2 Cd4 Hg2'
_cell_volume   165.96
_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
  Cd  Cd1  2  0.05  0.5  0.03  1.0
  Cd  Cd2  2  0.05  0.5  0.64  1.0
  Hg  Hg3  2  0.0  0.0  0.33  1.0

Ti Cd Cd Hg
Ti Cd Cd Hg 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - - 0 3 o o o 1 2 o o - 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
TiHgCd2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded to one Hg(1) and four equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing TiCd4Hg square pyramids. The Ti(1)-Hg(1) bond length is 2.89 Å. There are a spread of Ti(1)-Cd(1) bond distances ranging from 2.00-2.41 Å. Hg(1) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Cd(2) atoms. There is one shorter (3.31 Å) and two longer (3.44 Å) Hg(1)-Cd(2) bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted square co-planar geometry to four equivalent Ti(1) and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 3.37 Å. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to three equivalent Hg(1), one Cd(1), and four equivalent Cd(2) atoms. All Cd(2)-Cd(2) bond lengths are 3.09 Å.