data_ZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2
_chemical_formula_sum   'Zn4 Hg8'
_cell_volume   304.46
_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
  Zn  Zn8  1  0.0  0.0  0.0  1.0
  Zn  Zn9  1  0.36  0.36  0.0  1.0
  Zn  Zn10  1  0.36  0.0  0.36  1.0
  Zn  Zn11  1  0.0  0.36  0.36  1.0
  Hg  Hg0  1  0.42  0.42  0.42  1.0
  Hg  Hg1  1  0.31  0.31  0.31  1.0
  Hg  Hg2  1  0.78  0.95  0.31  1.0
  Hg  Hg3  1  0.95  0.78  0.42  1.0
  Hg  Hg4  1  0.31  0.78  0.95  1.0
  Hg  Hg5  1  0.42  0.95  0.78  1.0
  Hg  Hg6  1  0.95  0.31  0.78  1.0
  Hg  Hg7  1  0.78  0.42  0.95  1.0

data_ZnHg2
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.51
_cell_length_b   9.51
_cell_length_c   11.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZnHg2
_chemical_formula_sum   'Zn12 Hg24'
_cell_volume   913.38
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Zn  Zn0  9  0.09  0.55  0.91  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  9  0.04  0.6  0.38  1.0
  Hg  Hg3  9  0.1  0.37  0.68  1.0
  Hg  Hg4  3  0.0  0.0  0.31  1.0
  Hg  Hg5  3  0.0  0.0  0.42  1.0

Zn Zn Zn Zn Hg Hg Hg Hg Hg Hg Hg Hg
Hg2Zn crystallizes in the trigonal R3 space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Hg(2) atom. The Hg(1)-Hg(2) bond length is 1.26 Å. In the second Hg site, Hg(2) is bonded in a tetrahedral geometry to one Hg(1) and three equivalent Zn(2) atoms. All Hg(2)-Zn(2) bond lengths are 2.15 Å. In the third Hg site, Hg(3) is bonded in a 4-coordinate geometry to one Hg(4), one Zn(1), and two equivalent Zn(2) atoms. The Hg(3)-Hg(4) bond length is 1.73 Å. The Hg(3)-Zn(1) bond length is 2.58 Å. There is one shorter (2.86 Å) and one longer (3.19 Å) Hg(3)-Zn(2) bond length. In the fourth Hg site, Hg(4) is bonded in a 3-coordinate geometry to one Hg(3) and two equivalent Zn(2) atoms. There is one shorter (2.86 Å) and one longer (3.19 Å) Hg(4)-Zn(2) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent Hg(3) atoms. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to one Hg(2), two equivalent Hg(3), and two equivalent Hg(4) atoms.