data_Mn2AlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   18.04
_cell_angle_beta   18.04
_cell_angle_gamma   18.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlHg
_chemical_formula_sum   'Mn2 Al1 Hg1'
_cell_volume   57.7
_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  0.4  1.0
  Mn  Mn3  1  0.0  0.0  0.67  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.03  1.0

data_Mn2AlHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   100.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2AlHg
_chemical_formula_sum   'Mn4 Al2 Hg2'
_cell_volume   115.41
_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  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Mn0  2  0.0  0.0  0.33  1.0
  Mn  Mn1  2  0.0  0.0  0.6  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.97  1.0

Mn Mn Al Hg
Mn2HgAl crystallizes in the monoclinic Cm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Mn(2), six equivalent Mn(1), and one Hg(1) atom to form distorted MnMn7Hg hexagonal bipyramids that share corners with six equivalent Mn(1)Mn7Hg hexagonal bipyramids, edges with six equivalent Mn(2)Mn7Al hexagonal bipyramids, and edges with twelve equivalent Mn(1)Mn7Hg hexagonal bipyramids. The Mn(1)-Mn(2) bond length is 2.38 Å. All Mn(1)-Mn(1) bond lengths are 2.77 Å. The Mn(1)-Hg(1) bond length is 3.23 Å. In the second Mn site, Mn(2) is bonded to one Mn(1), six equivalent Mn(2), and one Al(1) atom to form distorted MnMn7Al hexagonal bipyramids that share corners with six equivalent Mn(2)Mn7Al hexagonal bipyramids, edges with six equivalent Mn(1)Mn7Hg hexagonal bipyramids, and edges with twelve equivalent Mn(2)Mn7Al hexagonal bipyramids. All Mn(2)-Mn(2) bond lengths are 2.77 Å. The Mn(2)-Al(1) bond length is 2.95 Å. Hg(1) is bonded in a single-bond geometry to one Mn(1) and one Al(1) atom. The Hg(1)-Al(1) bond length is 0.28 Å. Al(1) is bonded in a single-bond geometry to one Mn(2) and one Hg(1) atom.