data_MgHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   6.29
_cell_angle_alpha   104.81
_cell_angle_beta   104.81
_cell_angle_gamma   34.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBi2
_chemical_formula_sum   'Mg1 Hg1 Bi2'
_cell_volume   112.63
_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
  Mg  Mg3  1  0.34  0.0  0.45  1.0
  Hg  Hg2  1  0.82  0.0  0.15  1.0
  Bi  Bi0  1  0.95  0.0  0.91  1.0
  Bi  Bi1  1  0.93  0.0  0.65  1.0

data_MgHgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.71
_cell_length_c   6.29
_cell_angle_alpha   104.81
_cell_angle_beta   90.0
_cell_angle_gamma   107.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBi2
_chemical_formula_sum   'Mg1 Hg1 Bi2'
_cell_volume   112.63
_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
  Mg  Mg0  1  0.0  0.66  0.55  1.0
  Hg  Hg1  1  0.0  0.18  0.85  1.0
  Bi  Bi2  1  0.0  0.05  0.09  1.0
  Bi  Bi3  1  0.0  0.07  0.35  1.0

Mg Hg Bi Bi
Mg Hg Bi Bi 0 1 o - o 0 1 - o o 0 1 o o o 0 2 - o - 0 0 + - o 0 3 - o o 0 3 o o o 1 2 o o - 2 3 o o o 
MgHgBi2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Bi(2) atoms. The Mg(1)-Hg(1) bond length is 3.08 Å. There is one shorter (2.96 Å) and one longer (3.28 Å) Mg(1)-Bi(2) bond length. Hg(1) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(1), and one Bi(2) atom. The Hg(1)-Bi(1) bond length is 1.83 Å. The Hg(1)-Bi(2) bond length is 3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted bent 150 degrees geometry to one Hg(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.64 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Hg(1), one Bi(1), and two equivalent Bi(2) atoms. Both Bi(2)-Bi(2) bond lengths are 3.41 Å.