data_GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS4
_chemical_formula_sum   'Ge4 S16'
_cell_volume   479.95
_cell_formula_units_Z   4
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
  Ge  Ge0  1  0.36  0.64  0.64  1.0
  Ge  Ge1  1  0.64  0.36  0.64  1.0
  Ge  Ge2  1  0.64  0.64  0.36  1.0
  Ge  Ge3  1  0.3  0.3  0.3  1.0
  S  S4  1  0.13  0.87  0.87  1.0
  S  S5  1  0.87  0.13  0.87  1.0
  S  S6  1  0.87  0.87  0.13  1.0
  S  S7  1  0.06  0.06  0.06  1.0
  S  S8  1  0.41  0.0  0.0  1.0
  S  S9  1  0.46  0.0  0.0  1.0
  S  S10  1  0.0  0.46  0.0  1.0
  S  S11  1  0.0  0.41  0.0  1.0
  S  S12  1  0.0  0.0  0.46  1.0
  S  S13  1  0.0  0.0  0.41  1.0
  S  S14  1  0.45  0.93  0.0  1.0
  S  S15  1  0.49  0.0  0.93  1.0
  S  S16  1  0.93  0.49  0.0  1.0
  S  S17  1  0.0  0.45  0.93  1.0
  S  S18  1  0.0  0.93  0.49  1.0
  S  S19  1  0.93  0.0  0.45  1.0

data_GeS4
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.95
_cell_length_b   13.95
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   GeS4
_chemical_formula_sum   'Ge12 S48'
_cell_volume   1439.86
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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
  Ge  Ge0  9  0.09  0.18  0.55  1.0
  Ge  Ge1  3  0.0  0.0  0.3  1.0
  S  S2  9  0.01  0.54  0.47  1.0
  S  S3  9  0.14  0.35  0.79  1.0
  S  S4  9  0.17  0.09  0.96  1.0
  S  S5  9  0.18  0.36  0.82  1.0
  S  S6  9  0.2  0.4  0.8  1.0
  S  S7  3  0.0  0.0  0.06  1.0

Ge Ge Ge Ge S S S S S S S S S S S S S S S S
GeS4 crystallizes in the trigonal R3 space group. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to one Ge(2), one S(5), and one S(6) atom. The Ge(1)-Ge(2) bond length is 3.03 Å. The Ge(1)-S(5) bond length is 2.96 Å. The Ge(1)-S(6) bond length is 2.84 Å. In the second Ge site, Ge(2) is bonded in a single-bond geometry to three equivalent Ge(1) and one S(2) atom. The Ge(2)-S(2) bond length is 2.00 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one S(2) and one S(3) atom. The S(1)-S(2) bond length is 2.30 Å. The S(1)-S(3) bond length is 1.92 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ge(2) and three equivalent S(1) atoms. In the third S site, S(3) is bonded in a single-bond geometry to one S(1) and one S(4) atom. The S(3)-S(4) bond length is 0.45 Å. In the fourth S site, S(4) is bonded in a distorted trigonal non-coplanar geometry to one S(3), one S(5), and one S(6) atom. The S(4)-S(5) bond length is 0.55 Å. The S(4)-S(6) bond length is 0.69 Å. In the fifth S site, S(5) is bonded in a single-bond geometry to one Ge(1) and one S(4) atom. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Ge(1) and one S(4) atom.