data_MgTiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiHg3
_chemical_formula_sum   'Mg1 Ti1 Hg3'
_cell_volume   130.18
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.53  0.53  0.53  1.0
  Hg  Hg1  1  0.0  0.53  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.53  1.0
  Hg  Hg3  1  0.53  0.0  0.0  1.0

data_MgTiHg3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgTiHg3
_chemical_formula_sum   'Mg3 Ti3 Hg9'
_cell_volume   390.53
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.53  1.0
  Hg  Hg2  9  0.02  0.51  0.51  1.0

Mg Ti Hg Hg Hg
MgTiHg3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to six equivalent Hg(1) atoms to form corner-sharing MgHg6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.36 Å) and three longer (2.71 Å) Mg(1)-Hg(1) bond lengths. Ti(1) is bonded in a 9-coordinate geometry to nine equivalent Hg(1) atoms. There are three shorter (3.34 Å) and six longer (3.59 Å) Ti(1)-Hg(1) bond lengths. Hg(1) is bonded in a distorted linear geometry to two equivalent Mg(1) and three equivalent Ti(1) atoms.