data_ScGeTe2
_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   ScGeTe2
_chemical_formula_sum   'Sc1 Ge1 Te2'
_cell_volume   99.58
_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  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.84  0.84  0.84  1.0
  Te  Te2  1  0.52  0.52  0.52  1.0
  Te  Te3  1  0.68  0.68  0.68  1.0

data_ScGeTe2
_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   ScGeTe2
_chemical_formula_sum   'Sc3 Ge3 Te6'
_cell_volume   298.73
_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
  Ge  Ge1  3  0.0  0.0  0.16  1.0
  Te  Te2  3  0.0  0.0  0.32  1.0
  Te  Te3  3  0.0  0.0  0.48  1.0

Sc Ge Te Te
ScGeTe2 crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Ge(1) and three equivalent Te(2) atoms to form distorted ScGeTe3 trigonal pyramids that share  a cornercorner with one Te(2)Sc3GeTe trigonal bipyramid, corners with six equivalent Sc(1)GeTe3 trigonal pyramids, and edges with three equivalent Te(1)Ge3Te trigonal pyramids. The Sc(1)-Ge(1) bond length is 2.05 Å. All Sc(1)-Te(2) bond lengths are 3.01 Å. Ge(1) is bonded in a distorted linear geometry to one Sc(1), one Te(2), and three equivalent Te(1) atoms. The Ge(1)-Te(2) bond length is 2.05 Å. All Ge(1)-Te(1) bond lengths are 3.01 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ge(1) and one Te(2) atom to form distorted TeGe3Te trigonal pyramids that share corners with three equivalent Te(2)Sc3GeTe trigonal bipyramids, corners with six equivalent Te(1)Ge3Te trigonal pyramids, and edges with three equivalent Sc(1)GeTe3 trigonal pyramids. The Te(1)-Te(2) bond length is 2.05 Å. In the second Te site, Te(2) is bonded to three equivalent Sc(1), one Ge(1), and one Te(1) atom to form TeSc3GeTe trigonal bipyramids that share corners with six equivalent Te(2)Sc3GeTe trigonal bipyramids,  a cornercorner with one Sc(1)GeTe3 trigonal pyramid, and corners with three equivalent Te(1)Ge3Te trigonal pyramids.