data_ScHg2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Pb
_chemical_formula_sum   'Sc1 Hg2 Pb1'
_cell_volume   99.34
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.51  0.51  0.51  1.0
  Hg  Hg1  1  0.68  0.68  0.68  1.0
  Pb  Pb2  1  0.84  0.84  0.84  1.0

data_ScHg2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScHg2Pb
_chemical_formula_sum   'Sc3 Hg6 Pb3'
_cell_volume   298.03
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.32  1.0
  Hg  Hg2  3  0.0  0.0  0.49  1.0
  Pb  Pb3  3  0.0  0.0  0.16  1.0

Sc Hg Hg Pb
Sc Hg Hg Pb 0 3 - - - 1 2 o o o 2 3 o o o 
ScHg2Pb crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Hg(2) and one Pb(1) atom. All Sc(1)-Hg(2) bond lengths are 3.00 Å. The Sc(1)-Pb(1) bond length is 2.06 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Hg(2) and three equivalent Pb(1) atoms to form HgHgPb3 trigonal pyramids that share corners with three equivalent Hg(2)Sc3HgPb trigonal bipyramids and corners with six equivalent Hg(1)HgPb3 trigonal pyramids. The Hg(1)-Hg(2) bond length is 2.06 Å. All Hg(1)-Pb(1) bond lengths are 3.00 Å. In the second Hg site, Hg(2) is bonded to three equivalent Sc(1), one Hg(1), and one Pb(1) atom to form distorted HgSc3HgPb trigonal bipyramids that share corners with six equivalent Hg(2)Sc3HgPb trigonal bipyramids and corners with three equivalent Hg(1)HgPb3 trigonal pyramids. The Hg(2)-Pb(1) bond length is 2.06 Å. Pb(1) is bonded in a distorted linear geometry to one Sc(1), one Hg(2), and three equivalent Hg(1) atoms.