data_Mn3TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3TlHg
_chemical_formula_sum   'Mn3 Tl1 Hg1'
_cell_volume   132.56
_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
  Mn  Mn1  1  0.0  0.55  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.55  1.0
  Mn  Mn3  1  0.55  0.0  0.0  1.0
  Tl  Tl0  1  0.55  0.55  0.55  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0

data_Mn3TlHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn3TlHg
_chemical_formula_sum   'Mn9 Tl3 Hg3'
_cell_volume   397.67
_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
  Mn  Mn0  9  0.03  0.52  0.52  1.0
  Tl  Tl1  3  0.0  0.0  0.55  1.0
  Hg  Hg2  3  0.0  0.0  0.0  1.0

Mn Mn Mn Tl Hg
Mn3HgTl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted linear geometry to two equivalent Hg(1) and three equivalent Tl(1) atoms. There is one shorter (2.30 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (3.25 Å) and two longer (3.62 Å) Mn(1)-Tl(1) bond lengths. Hg(1) is bonded to six equivalent Mn(1) atoms to form corner-sharing HgMn6 octahedra. The corner-sharing octahedra are not tilted. Tl(1) is bonded in a 9-coordinate geometry to nine equivalent Mn(1) atoms.