data_ZrSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Hg
_chemical_formula_sum   'Zr1 Sn2 Hg1'
_cell_volume   93.98
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.8  0.8  0.8  1.0
  Sn  Sn2  1  0.41  0.41  0.41  1.0
  Hg  Hg0  1  0.61  0.61  0.61  1.0

data_ZrSn2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrSn2Hg
_chemical_formula_sum   'Zr3 Sn6 Hg3'
_cell_volume   281.95
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.2  1.0
  Sn  Sn2  3  0.0  0.0  0.59  1.0
  Hg  Hg3  3  0.0  0.0  0.39  1.0

Zr Sn Sn Hg
ZrHgSn2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to three equivalent Hg(1), one Sn(1), and three equivalent Sn(2) atoms. All Zr(1)-Hg(1) bond lengths are 3.03 Å. The Zr(1)-Sn(1) bond length is 2.45 Å. All Zr(1)-Sn(2) bond lengths are 3.11 Å. Hg(1) is bonded to three equivalent Zr(1), one Sn(1), and one Sn(2) atom to form distorted HgZr3Sn2 trigonal bipyramids that share corners with three equivalent Sn(2)Zr3Hg tetrahedra, corners with six equivalent Hg(1)Zr3Sn2 trigonal bipyramids, and edges with three equivalent Sn(2)Zr3Hg tetrahedra. The Hg(1)-Sn(1) bond length is 2.45 Å. The Hg(1)-Sn(2) bond length is 2.45 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted linear geometry to one Zr(1) and one Hg(1) atom. In the second Sn site, Sn(2) is bonded to three equivalent Zr(1) and one Hg(1) atom to form distorted SnZr3Hg tetrahedra that share corners with six equivalent Sn(2)Zr3Hg tetrahedra, corners with three equivalent Hg(1)Zr3Sn2 trigonal bipyramids, and edges with three equivalent Hg(1)Zr3Sn2 trigonal bipyramids.