data_Sc2HgPb
_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   Sc2HgPb
_chemical_formula_sum   'Sc2 Hg1 Pb1'
_cell_volume   99.39
_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  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.84  0.84  0.84  1.0
  Hg  Hg0  1  0.68  0.68  0.68  1.0
  Pb  Pb1  1  0.51  0.51  0.51  1.0

data_Sc2HgPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2HgPb
_chemical_formula_sum   'Sc6 Hg3 Pb3'
_cell_volume   298.17
_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
  Sc  Sc1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  3  0.0  0.0  0.32  1.0
  Pb  Pb3  3  0.0  0.0  0.49  1.0

Sc Sc Hg Pb
Sc Sc Hg Pb 0 1 - - - 1 2 o o o 2 3 o o o 
Sc2HgPb crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Sc(2) and three equivalent Hg(1) atoms to form distorted ScScHg3 trigonal pyramids that share  a cornercorner with one Hg(1)Sc4Pb trigonal bipyramid, corners with six equivalent Sc(1)ScHg3 trigonal pyramids, and edges with three equivalent Pb(1)Sc3Hg trigonal pyramids. The Sc(1)-Sc(2) bond length is 2.06 Å. All Sc(1)-Hg(1) bond lengths are 3.00 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Sc(1), one Hg(1), and three equivalent Pb(1) atoms. The Sc(2)-Hg(1) bond length is 2.06 Å. All Sc(2)-Pb(1) bond lengths are 3.00 Å. Hg(1) is bonded to one Sc(2), three equivalent Sc(1), and one Pb(1) atom to form distorted HgSc4Pb trigonal bipyramids that share corners with six equivalent Hg(1)Sc4Pb trigonal bipyramids,  a cornercorner with one Sc(1)ScHg3 trigonal pyramid, and corners with three equivalent Pb(1)Sc3Hg trigonal pyramids. The Hg(1)-Pb(1) bond length is 2.06 Å. Pb(1) is bonded to three equivalent Sc(2) and one Hg(1) atom to form distorted PbSc3Hg trigonal pyramids that share corners with three equivalent Hg(1)Sc4Pb trigonal bipyramids, corners with six equivalent Pb(1)Sc3Hg trigonal pyramids, and edges with three equivalent Sc(1)ScHg3 trigonal pyramids.