data_Sc2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgTe
_chemical_formula_sum   'Sc2 Hg1 Te1'
_cell_volume   99.14
_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  Sc1  1  0.51  0.51  0.51  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.84  0.84  0.84  1.0
  Te  Te3  1  0.67  0.67  0.67  1.0

data_Sc2HgTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_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   Sc2HgTe
_chemical_formula_sum   'Sc6 Hg3 Te3'
_cell_volume   297.41
_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  0.49  1.0
  Hg  Hg2  3  0.0  0.0  0.16  1.0
  Te  Te3  3  0.0  0.0  0.33  1.0

Sc Sc Hg Te
Sc2HgTe crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Hg(1) and one Te(1) atom to form distorted ScHg3Te trigonal pyramids that share  a cornercorner with one Hg(1)Sc4Te trigonal bipyramid, corners with three equivalent Te(1)Sc4Hg trigonal bipyramids, corners with six equivalent Sc(1)Hg3Te trigonal pyramids, and edges with three equivalent Sc(2)HgTe3 trigonal pyramids. All Sc(1)-Hg(1) bond lengths are 3.00 Å. The Sc(1)-Te(1) bond length is 2.08 Å. In the second Sc site, Sc(2) is bonded to one Hg(1) and three equivalent Te(1) atoms to form distorted ScHgTe3 trigonal pyramids that share  a cornercorner with one Te(1)Sc4Hg trigonal bipyramid, corners with three equivalent Hg(1)Sc4Te trigonal bipyramids, corners with six equivalent Sc(2)HgTe3 trigonal pyramids, and edges with three equivalent Sc(1)Hg3Te trigonal pyramids. The Sc(2)-Hg(1) bond length is 2.08 Å. All Sc(2)-Te(1) bond lengths are 3.00 Å. Hg(1) is bonded to one Sc(2), three equivalent Sc(1), and one Te(1) atom to form distorted HgSc4Te trigonal bipyramids that share corners with six equivalent Hg(1)Sc4Te trigonal bipyramids,  a cornercorner with one Sc(1)Hg3Te trigonal pyramid, corners with three equivalent Sc(2)HgTe3 trigonal pyramids, and edges with three equivalent Te(1)Sc4Hg trigonal bipyramids. The Hg(1)-Te(1) bond length is 2.08 Å. Te(1) is bonded to one Sc(1), three equivalent Sc(2), and one Hg(1) atom to form distorted TeSc4Hg trigonal bipyramids that share corners with six equivalent Te(1)Sc4Hg trigonal bipyramids,  a cornercorner with one Sc(2)HgTe3 trigonal pyramid, corners with three equivalent Sc(1)Hg3Te trigonal pyramids, and edges with three equivalent Hg(1)Sc4Te trigonal bipyramids.