data_Sc2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgCl
_chemical_formula_sum   'Sc2 Hg1 Cl1'
_cell_volume   98.49
_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  0.67  0.67  0.67  1.0
  Sc  Sc3  1  0.5  0.5  0.5  1.0
  Hg  Hg1  1  0.83  0.83  0.83  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sc2HgCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2HgCl
_chemical_formula_sum   'Sc6 Hg3 Cl3'
_cell_volume   295.46
_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  0.33  1.0
  Sc  Sc1  3  0.0  0.0  0.5  1.0
  Hg  Hg2  3  0.0  0.0  0.17  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Sc Sc Hg Cl
Sc2HgCl 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), one Hg(1), and three equivalent Cl(1) atoms to form distorted ScScHgCl3 trigonal bipyramids that share corners with six equivalent Sc(1)ScHgCl3 trigonal bipyramids,  a cornercorner with one Cl(1)Sc3Hg trigonal pyramid, corners with three equivalent Sc(2)ScHg3 trigonal pyramids, and edges with three equivalent Hg(1)Sc4Cl trigonal bipyramids. The Sc(1)-Sc(2) bond length is 2.12 Å. The Sc(1)-Hg(1) bond length is 2.12 Å. All Sc(1)-Cl(1) bond lengths are 2.99 Å. In the second Sc site, Sc(2) is bonded to one Sc(1) and three equivalent Hg(1) atoms to form ScScHg3 trigonal pyramids that share  a cornercorner with one Hg(1)Sc4Cl trigonal bipyramid, corners with three equivalent Sc(1)ScHgCl3 trigonal bipyramids, corners with six equivalent Sc(2)ScHg3 trigonal pyramids, and edges with three equivalent Cl(1)Sc3Hg trigonal pyramids. All Sc(2)-Hg(1) bond lengths are 2.99 Å. Hg(1) is bonded to one Sc(1), three equivalent Sc(2), and one Cl(1) atom to form distorted HgSc4Cl trigonal bipyramids that share corners with six equivalent Hg(1)Sc4Cl trigonal bipyramids,  a cornercorner with one Sc(2)ScHg3 trigonal pyramid, corners with three equivalent Cl(1)Sc3Hg trigonal pyramids, and edges with three equivalent Sc(1)ScHgCl3 trigonal bipyramids. The Hg(1)-Cl(1) bond length is 2.12 Å. Cl(1) is bonded to three equivalent Sc(1) and one Hg(1) atom to form ClSc3Hg trigonal pyramids that share  a cornercorner with one Sc(1)ScHgCl3 trigonal bipyramid, corners with three equivalent Hg(1)Sc4Cl trigonal bipyramids, corners with six equivalent Cl(1)Sc3Hg trigonal pyramids, and edges with three equivalent Sc(2)ScHg3 trigonal pyramids.