data_Ti3MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3MnHg
_chemical_formula_sum   'Ti3 Mn1 Hg1'
_cell_volume   118.71
_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  0.46  0.0  0.46  1.0
  Ti  Ti3  1  0.46  0.46  0.0  1.0
  Ti  Ti4  1  0.0  0.46  0.46  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.46  0.46  0.46  1.0

data_Ti3MnHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti3MnHg
_chemical_formula_sum   'Ti9 Mn3 Hg3'
_cell_volume   356.13
_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  9  0.03  0.51  0.97  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.46  1.0

Ti Ti Ti Mn Hg
Ti3MnHg is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted linear geometry to four equivalent Mn(1) and two equivalent Hg(1) atoms. There are a spread of Ti(1)-Mn(1) bond distances ranging from 3.18-3.77 Å. There is one shorter (2.25 Å) and one longer (2.67 Å) Ti(1)-Hg(1) bond length. Mn(1) is bonded to twelve equivalent Ti(1) atoms to form distorted MnTi12 cuboctahedra that share corners with twelve equivalent Mn(1)Ti12 cuboctahedra, faces with six equivalent Mn(1)Ti12 cuboctahedra, and faces with eight equivalent Hg(1)Ti6 octahedra. Hg(1) is bonded to six equivalent Ti(1) atoms to form HgTi6 octahedra that share corners with six equivalent Hg(1)Ti6 octahedra and faces with eight equivalent Mn(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.