data_YSnHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSnHg4
_chemical_formula_sum   'Y1 Sn1 Hg4'
_cell_volume   154.45
_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
  Y  Y5  1  0.0  0.0  0.0  1.0
  Sn  Sn4  1  0.39  0.39  0.39  1.0
  Hg  Hg0  1  0.32  0.32  0.19  1.0
  Hg  Hg1  1  0.32  0.19  0.32  1.0
  Hg  Hg2  1  0.19  0.32  0.32  1.0
  Hg  Hg3  1  0.19  0.19  0.19  1.0

data_YSnHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   14.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YSnHg4
_chemical_formula_sum   'Y3 Sn3 Hg12'
_cell_volume   463.36
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.61  1.0
  Hg  Hg2  9  0.09  0.04  0.72  1.0
  Hg  Hg3  3  0.0  0.0  0.81  1.0

Y Sn Hg Hg Hg Hg
YHg4Sn crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted single-bond geometry to one Hg(2) and three equivalent Sn(1) atoms. The Y(1)-Hg(2) bond length is 2.86 Å. All Y(1)-Sn(1) bond lengths are 3.57 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Y(1) and three equivalent Hg(1) atoms. All Hg(2)-Hg(1) bond lengths are 1.35 Å. In the second Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Hg(2), two equivalent Hg(1), and one Sn(1) atom. Both Hg(1)-Hg(1) bond lengths are 0.78 Å. The Hg(1)-Sn(1) bond length is 1.65 Å. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Hg(1) atoms.