data_Al2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeHg
_chemical_formula_sum   'Al2 Fe1 Hg1'
_cell_volume   61.37
_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  0.4  0.28  0.59  1.0
  Al  Al1  1  0.4  0.72  0.59  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.81  0.0  0.0  1.0

data_Al2FeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   101.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeHg
_chemical_formula_sum   'Al2 Fe1 Hg1'
_cell_volume   61.37
_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  0.59  0.4  0.72  1.0
  Al  Al1  1  0.59  0.4  0.28  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  -0.0  0.81  0.0  1.0

Al Al Fe Hg
Al Al Fe Hg 0 2 o o + 0 1 o o o 0 1 o - o 1 3 o + + 2 3 - o o 
FeHgAl2 crystallizes in the triclinic P1 space group. Fe(1) is bonded in a distorted single-bond geometry to one Hg(1), two equivalent Al(1), and two equivalent Al(2) atoms. The Fe(1)-Hg(1) bond length is 0.86 Å. There is one shorter (2.35 Å) and one longer (2.70 Å) Fe(1)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (3.01 Å) Fe(1)-Al(2) bond length. Hg(1) is bonded in a distorted single-bond geometry to one Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.71 Å) and one longer (3.01 Å) Hg(1)-Al(1) bond length. There is one shorter (2.35 Å) and one longer (2.70 Å) Hg(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent Hg(1), and two equivalent Al(2) atoms. There is one shorter (1.98 Å) and one longer (2.46 Å) Al(1)-Al(2) bond length. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent Hg(1), and two equivalent Al(1) atoms.