data_Al2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgMo
_chemical_formula_sum   'Al2 Hg1 Mo1'
_cell_volume   66.07
_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
  Al  Al0  1  0.81  0.81  0.81  1.0
  Al  Al1  1  0.6  0.6  0.6  1.0
  Hg  Hg2  1  0.21  0.21  0.21  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Al2HgMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2HgMo
_chemical_formula_sum   'Al6 Hg3 Mo3'
_cell_volume   198.21
_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
  Al  Al0  3  0.0  0.0  0.19  1.0
  Al  Al1  3  0.0  0.0  0.4  1.0
  Hg  Hg2  3  0.0  0.0  0.79  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Al Al Hg Mo
MoHgAl2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 1-coordinate geometry to one Hg(1), one Al(1), and three equivalent Al(2) atoms. The Mo(1)-Hg(1) bond length is 2.32 Å. The Mo(1)-Al(1) bond length is 2.08 Å. All Mo(1)-Al(2) bond lengths are 2.71 Å. Hg(1) is bonded in a 7-coordinate geometry to one Mo(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Hg(1)-Al(1) bond lengths are 2.71 Å. All Hg(1)-Al(2) bond lengths are 2.71 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Mo(1), three equivalent Hg(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.32 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Hg(1), and one Al(1) atom.