data_Mn3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Hg
_chemical_formula_sum   'Mn6 Hg2'
_cell_volume   124.81
_cell_formula_units_Z   2
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  0.5  0.75  0.0  1.0
  Mn  Mn3  1  0.5  0.25  0.0  1.0
  Mn  Mn4  1  0.75  0.0  0.5  1.0
  Mn  Mn5  1  0.0  0.5  0.75  1.0
  Mn  Mn6  1  0.0  0.5  0.25  1.0
  Mn  Mn7  1  0.25  0.0  0.5  1.0
  Hg  Hg0  1  0.5  0.5  0.5  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0

data_Mn3Hg
_symmetry_space_group_name_H-M   Pm-3n
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   223
_chemical_formula_structural   Mn3Hg
_chemical_formula_sum   'Mn6 Hg2'
_cell_volume   124.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y+1/2, x+1/2, z+1/2'
  4  'y+1/2, -x+1/2, -z+1/2'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y+1/2, -x+1/2, z+1/2'
  8  '-y+1/2, x+1/2, -z+1/2'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y+1/2, -x+1/2, -z+1/2'
  12  'y+1/2, x+1/2, z+1/2'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y+1/2, x+1/2, -z+1/2'
  16  '-y+1/2, -x+1/2, z+1/2'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z+1/2, -y+1/2, x+1/2'
  20  '-z+1/2, y+1/2, -x+1/2'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z+1/2, y+1/2, -x+1/2'
  24  '-z+1/2, -y+1/2, x+1/2'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z+1/2, -y+1/2, -x+1/2'
  28  'z+1/2, y+1/2, x+1/2'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z+1/2, y+1/2, x+1/2'
  32  'z+1/2, -y+1/2, -x+1/2'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x+1/2, z+1/2, -y+1/2'
  36  '-x+1/2, -z+1/2, y+1/2'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x+1/2, z+1/2, y+1/2'
  40  'x+1/2, -z+1/2, -y+1/2'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x+1/2, -z+1/2, -y+1/2'
  44  'x+1/2, z+1/2, y+1/2'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x+1/2, -z+1/2, y+1/2'
  48  '-x+1/2, z+1/2, -y+1/2'
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  6  0.0  0.25  0.5  1.0
  Hg  Hg1  2  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Mn Mn Hg Hg
Mn3Hg crystallizes in the trigonal R3 space group. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two Mn(1,1); two equivalent Hg(1); and two equivalent Hg(2) atoms. The Mn(2)-Mn(1) bond length is 2.50 Å. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(2)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(2)-Hg(2) bond length. In the third Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. In the fourth Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. In the fifth Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. In the sixth Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. In the seventh Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Hg(1), and two equivalent Hg(2) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(1) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mn(1)-Hg(2) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to six Mn(1,1,1,1,1) and six equivalent Mn(2) atoms to form a mixture of edge and face-sharing HgMn12 cuboctahedra. In the second Hg site, Hg(2) is bonded to six Mn(1,1,1) and six equivalent Mn(2) atoms to form a mixture of edge and face-sharing HgMn12 cuboctahedra.