data_SnHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   9.53
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg3
_chemical_formula_sum   'Sn4 Hg12'
_cell_volume   434.27
_cell_formula_units_Z   4
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
  Sn  Sn12  1  0.72  0.15  0.1  1.0
  Sn  Sn13  1  0.05  0.38  0.93  1.0
  Sn  Sn14  1  0.13  0.15  0.42  1.0
  Sn  Sn15  1  0.46  0.38  0.24  1.0
  Hg  Hg0  1  0.16  0.15  0.89  1.0
  Hg  Hg1  1  0.61  0.38  0.06  1.0
  Hg  Hg2  1  0.57  0.15  0.28  1.0
  Hg  Hg3  1  0.02  0.38  0.45  1.0
  Hg  Hg4  1  0.63  0.47  0.9  1.0
  Hg  Hg5  1  0.96  0.06  0.73  1.0
  Hg  Hg6  1  0.22  0.83  0.61  1.0
  Hg  Hg7  1  0.55  0.71  0.44  1.0
  Hg  Hg8  1  0.55  0.06  0.44  1.0
  Hg  Hg9  1  0.22  0.47  0.61  1.0
  Hg  Hg10  1  0.96  0.71  0.73  1.0
  Hg  Hg11  1  0.63  0.83  0.9  1.0

data_SnHg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.34
_cell_length_b   7.18
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnHg3
_chemical_formula_sum   'Sn4 Hg12'
_cell_volume   434.27
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sn  Sn0  2  0.07  0.37  0.12  1.0
  Sn  Sn1  2  0.24  0.04  0.88  1.0
  Hg  Hg2  2  0.11  0.48  0.88  1.0
  Hg  Hg3  2  0.27  0.46  0.79  1.0
  Hg  Hg4  2  0.27  0.46  0.44  1.0
  Hg  Hg5  2  0.28  0.93  0.12  1.0
  Hg  Hg6  2  0.44  0.13  0.21  1.0
  Hg  Hg7  2  0.44  0.13  0.56  1.0

Sn Sn Sn Sn Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Hg3Sn crystallizes in the triclinic P-1 space group. There are six inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted water-like geometry to one Hg(4) and one Sn(2) atom. The Hg(1)-Hg(4) bond length is 1.94 Å. The Hg(1)-Sn(2) bond length is 2.38 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to one Hg(3) and two equivalent Sn(1) atoms. The Hg(2)-Hg(3) bond length is 1.31 Å. There is one shorter (1.60 Å) and one longer (2.38 Å) Hg(2)-Sn(1) bond length. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Hg(2) atom. In the fourth Hg site, Hg(4) is bonded in a 4-coordinate geometry to one Hg(1), one Hg(5), one Sn(1), and one Sn(2) atom. The Hg(4)-Hg(5) bond length is 3.01 Å. The Hg(4)-Sn(1) bond length is 3.00 Å. The Hg(4)-Sn(2) bond length is 2.50 Å. In the fifth Hg site, Hg(5) is bonded in a 4-coordinate geometry to one Hg(4), one Hg(5), one Hg(6), and one Sn(2) atom. The Hg(5)-Hg(5) bond length is 2.33 Å. The Hg(5)-Hg(6) bond length is 2.87 Å. The Hg(5)-Sn(2) bond length is 3.37 Å. In the sixth Hg site, Hg(6) is bonded in a 3-coordinate geometry to one Hg(5), one Hg(6), and one Sn(1) atom. The Hg(6)-Hg(6) bond length is 3.22 Å. The Hg(6)-Sn(1) bond length is 3.37 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Hg(4), one Hg(6), and two equivalent Hg(2) atoms. In the second Sn site, Sn(2) is bonded in a 2-coordinate geometry to one Hg(1), one Hg(4), and one Hg(5) atom.