data_ZnHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnHg2Sb
_chemical_formula_sum   'Zn1 Hg2 Sb1'
_cell_volume   97.19
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.47  0.47  0.47  1.0
  Hg  Hg1  1  0.65  0.65  0.65  1.0
  Sb  Sb2  1  0.82  0.82  0.82  1.0

data_ZnHg2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnHg2Sb
_chemical_formula_sum   'Zn3 Hg6 Sb3'
_cell_volume   291.58
_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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.35  1.0
  Hg  Hg2  3  0.0  0.0  0.53  1.0
  Sb  Sb3  3  0.0  0.0  0.18  1.0

Zn Hg Hg Sb
Zn Hg Hg Sb 0 3 - - - 1 2 o o o 2 3 o o o 
Hg2ZnSb crystallizes in the trigonal R3m space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Hg(2) and three equivalent Sb(1) atoms to form HgHgSb3 trigonal pyramids that share corners with three equivalent Hg(2)Zn3HgSb trigonal bipyramids, corners with six equivalent Hg(1)HgSb3 trigonal pyramids, and edges with three equivalent Zn(1)Hg3Sb trigonal pyramids. The Hg(1)-Hg(2) bond length is 2.22 Å. All Hg(1)-Sb(1) bond lengths are 2.99 Å. In the second Hg site, Hg(2) is bonded to one Hg(1), three equivalent Zn(1), and one Sb(1) atom to form HgZn3HgSb trigonal bipyramids that share corners with six equivalent Hg(2)Zn3HgSb trigonal bipyramids,  a cornercorner with one Zn(1)Hg3Sb trigonal pyramid, and corners with three equivalent Hg(1)HgSb3 trigonal pyramids. All Hg(2)-Zn(1) bond lengths are 2.99 Å. The Hg(2)-Sb(1) bond length is 2.22 Å. Zn(1) is bonded to three equivalent Hg(2) and one Sb(1) atom to form distorted ZnHg3Sb trigonal pyramids that share  a cornercorner with one Hg(2)Zn3HgSb trigonal bipyramid, corners with six equivalent Zn(1)Hg3Sb trigonal pyramids, and edges with three equivalent Hg(1)HgSb3 trigonal pyramids. The Zn(1)-Sb(1) bond length is 2.22 Å. Sb(1) is bonded in a distorted linear geometry to one Hg(2), three equivalent Hg(1), and one Zn(1) atom.