data_ScTe2Cl
_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   ScTe2Cl
_chemical_formula_sum   'Sc1 Te2 Cl1'
_cell_volume   99.3
_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
  Te  Te2  1  0.68  0.68  0.68  1.0
  Te  Te3  1  0.84  0.84  0.84  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScTe2Cl
_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   ScTe2Cl
_chemical_formula_sum   'Sc3 Te6 Cl3'
_cell_volume   297.9
_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  0.49  1.0
  Te  Te1  3  0.0  0.0  0.16  1.0
  Te  Te2  3  0.0  0.0  0.32  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Sc Te Te Cl
ScTe2Cl crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Te(1) and three equivalent Te(2) atoms to form distorted ScTe4 trigonal pyramids that share  a cornercorner with one Te(2)Sc3TeCl trigonal bipyramid, corners with three equivalent Te(1)ScTeCl3 trigonal bipyramids, corners with six equivalent Sc(1)Te4 trigonal pyramids, and edges with three equivalent Cl(1)Te4 trigonal pyramids. The Sc(1)-Te(1) bond length is 2.07 Å. All Sc(1)-Te(2) bond lengths are 3.00 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one Sc(1), one Te(2), and three equivalent Cl(1) atoms to form distorted TeScTeCl3 trigonal bipyramids that share corners with six equivalent Te(1)ScTeCl3 trigonal bipyramids,  a cornercorner with one Cl(1)Te4 trigonal pyramid, corners with three equivalent Sc(1)Te4 trigonal pyramids, and edges with three equivalent Te(2)Sc3TeCl trigonal bipyramids. The Te(1)-Te(2) bond length is 2.07 Å. All Te(1)-Cl(1) bond lengths are 3.00 Å. In the second Te site, Te(2) is bonded to three equivalent Sc(1), one Te(1), and one Cl(1) atom to form distorted TeSc3TeCl trigonal bipyramids that share corners with six equivalent Te(2)Sc3TeCl trigonal bipyramids,  a cornercorner with one Sc(1)Te4 trigonal pyramid, corners with three equivalent Cl(1)Te4 trigonal pyramids, and edges with three equivalent Te(1)ScTeCl3 trigonal bipyramids. The Te(2)-Cl(1) bond length is 2.07 Å. Cl(1) is bonded to one Te(2) and three equivalent Te(1) atoms to form distorted ClTe4 trigonal pyramids that share  a cornercorner with one Te(1)ScTeCl3 trigonal bipyramid, corners with three equivalent Te(2)Sc3TeCl trigonal bipyramids, corners with six equivalent Cl(1)Te4 trigonal pyramids, and edges with three equivalent Sc(1)Te4 trigonal pyramids.