data_TiZnHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnHg3
_chemical_formula_sum   'Ti1 Zn1 Hg3'
_cell_volume   122.24
_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  Ti4  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.48  0.48  0.48  1.0
  Hg  Hg1  1  0.48  0.0  0.48  1.0
  Hg  Hg2  1  0.48  0.48  0.0  1.0
  Hg  Hg3  1  0.0  0.48  0.48  1.0

data_TiZnHg3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiZnHg3
_chemical_formula_sum   'Ti3 Zn3 Hg9'
_cell_volume   366.73
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.48  1.0
  Hg  Hg2  9  0.01  0.51  0.99  1.0

Ti Zn Hg Hg Hg
Ti Zn Hg Hg Hg 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 0 1 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
TiHg3Zn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded to twelve equivalent Hg(1) atoms to form distorted TiHg12 cuboctahedra that share corners with twelve equivalent Ti(1)Hg12 cuboctahedra, faces with six equivalent Ti(1)Hg12 cuboctahedra, and faces with eight equivalent Zn(1)Hg6 octahedra. There are a spread of Ti(1)-Hg(1) bond distances ranging from 3.38-3.64 Å. Hg(1) is bonded in a distorted linear geometry to four equivalent Ti(1) and two equivalent Zn(1) atoms. There is one shorter (2.39 Å) and one longer (2.57 Å) Hg(1)-Zn(1) bond length. Zn(1) is bonded to six equivalent Hg(1) atoms to form ZnHg6 octahedra that share corners with six equivalent Zn(1)Hg6 octahedra and faces with eight equivalent Ti(1)Hg12 cuboctahedra. The corner-sharing octahedra are not tilted.