data_SnGeTeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnGeTeS
_chemical_formula_sum   'Sn1 Ge1 Te1 S1'
_cell_volume   90.73
_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
  Sn  Sn2  1  0.35  0.35  0.35  1.0
  Ge  Ge0  1  0.57  0.57  0.57  1.0
  Te  Te3  1  0.78  0.78  0.78  1.0
  S  S1  1  0.0  0.0  0.0  1.0

data_SnGeTeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnGeTeS
_chemical_formula_sum   'Sn3 Ge3 Te3 S3'
_cell_volume   272.19
_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
  Sn  Sn0  3  0.0  0.0  0.65  1.0
  Ge  Ge1  3  0.0  0.0  0.43  1.0
  Te  Te2  3  0.0  0.0  0.22  1.0
  S  S3  3  0.0  0.0  1.0  1.0

Sn Ge Te S
Sn Ge Te S 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
SnGeTeS crystallizes in the trigonal R3m space group. Sn(1) is bonded in a 4-coordinate geometry to one Ge(1) and three equivalent S(1) atoms. The Sn(1)-Ge(1) bond length is 2.68 Å. All Sn(1)-S(1) bond lengths are 2.92 Å. Ge(1) is bonded in a distorted linear geometry to one Sn(1) and one Te(1) atom. The Ge(1)-Te(1) bond length is 2.68 Å. Te(1) is bonded in a 2-coordinate geometry to one Ge(1) and one S(1) atom. The Te(1)-S(1) bond length is 2.68 Å. S(1) is bonded to three equivalent Sn(1) and one Te(1) atom to form corner-sharing SSn3Te trigonal pyramids.