data_MnHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2Te
_chemical_formula_sum   'Mn1 Hg2 Te1'
_cell_volume   99.01
_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  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.84  0.84  0.84  1.0
  Hg  Hg1  1  0.51  0.51  0.51  1.0
  Te  Te3  1  0.67  0.67  0.67  1.0

data_MnHg2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnHg2Te
_chemical_formula_sum   'Mn3 Hg6 Te3'
_cell_volume   297.02
_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  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  3  0.0  0.0  0.49  1.0
  Te  Te3  3  0.0  0.0  0.33  1.0

Mn Hg Hg Te
MnHg2Te crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Hg(1) and three equivalent Te(1) atoms to form distorted MnHgTe3 trigonal pyramids that share  a cornercorner with one Te(1)Mn3Hg2 trigonal bipyramid and corners with six equivalent Mn(1)HgTe3 trigonal pyramids. The Mn(1)-Hg(1) bond length is 2.09 Å. All Mn(1)-Te(1) bond lengths are 3.00 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Mn(1) and one Te(1) atom. The Hg(1)-Te(1) bond length is 2.09 Å. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Te(1) atom. The Hg(2)-Te(1) bond length is 2.09 Å. Te(1) is bonded to three equivalent Mn(1), one Hg(1), and one Hg(2) atom to form TeMn3Hg2 trigonal bipyramids that share corners with six equivalent Te(1)Mn3Hg2 trigonal bipyramids and  a cornercorner with one Mn(1)HgTe3 trigonal pyramid.