data_MnHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgCl2
_chemical_formula_sum   'Mn1 Hg1 Cl2'
_cell_volume   89.84
_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  Mn3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.55  0.55  0.55  1.0
  Cl  Cl0  1  0.33  0.33  0.33  1.0
  Cl  Cl1  1  0.78  0.78  0.78  1.0

data_MnHgCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnHgCl2
_chemical_formula_sum   'Mn3 Hg3 Cl6'
_cell_volume   269.53
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.45  1.0
  Cl  Cl2  3  0.0  0.0  0.22  1.0
  Cl  Cl3  3  0.0  0.0  0.67  1.0

Mn Hg Cl Cl
Mn Hg Cl Cl 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
MnHgCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Cl(2) and three equivalent Cl(1) atoms to form distorted corner-sharing MnCl4 trigonal pyramids. The Mn(1)-Cl(2) bond length is 2.74 Å. All Mn(1)-Cl(1) bond lengths are 2.90 Å. Hg(1) is bonded in a distorted linear geometry to one Cl(1) and one Cl(2) atom. The Hg(1)-Cl(1) bond length is 2.74 Å. The Hg(1)-Cl(2) bond length is 2.74 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Mn(1) and one Hg(1) atom to form corner-sharing ClMn3Hg trigonal pyramids. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to one Mn(1) and one Hg(1) atom.