data_GeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99
_cell_length_b   8.44
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS
_chemical_formula_sum   'Ge12 S12'
_cell_volume   548.22
_cell_formula_units_Z   12
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  0.04  0.22  0.63  1.0
  Ge  Ge1  1  0.95  0.23  0.88  1.0
  Ge  Ge2  1  0.95  0.44  0.63  1.0
  Ge  Ge3  1  0.04  0.01  0.88  1.0
  Ge  Ge4  1  0.34  0.09  0.63  1.0
  Ge  Ge5  1  0.65  0.35  0.88  1.0
  Ge  Ge6  1  0.65  0.31  0.63  1.0
  Ge  Ge7  1  0.34  0.13  0.88  1.0
  Ge  Ge8  1  0.77  0.33  0.0  1.0
  Ge  Ge9  1  0.21  0.11  0.25  1.0
  Ge  Ge10  1  0.21  0.11  0.0  1.0
  Ge  Ge11  1  0.77  0.33  0.25  1.0
  S  S12  1  0.65  0.18  0.63  1.0
  S  S13  1  0.34  0.26  0.88  1.0
  S  S14  1  0.34  0.4  0.63  1.0
  S  S15  1  0.65  0.04  0.88  1.0
  S  S16  1  0.16  0.28  0.63  1.0
  S  S17  1  0.82  0.16  0.88  1.0
  S  S18  1  0.82  0.06  0.63  1.0
  S  S19  1  0.16  0.38  0.88  1.0
  S  S20  1  0.59  0.33  0.0  1.0
  S  S21  1  0.4  0.11  0.25  1.0
  S  S22  1  0.4  0.11  0.0  1.0
  S  S23  1  0.59  0.33  0.25  1.0

data_GeS
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.5
_cell_length_b   8.44
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS
_chemical_formula_sum   'Ge12 S12'
_cell_volume   548.22
_cell_formula_units_Z   12
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  -0.0  0.89  0.79  1.0
  Ge  Ge1  1  -0.0  0.67  0.23  1.0
  Ge  Ge2  1  0.12  0.65  0.35  1.0
  Ge  Ge3  1  0.12  0.77  0.05  1.0
  Ge  Ge4  1  0.12  0.87  0.66  1.0
  Ge  Ge5  1  0.12  0.99  0.96  1.0
  Ge  Ge6  1  0.37  0.56  0.05  1.0
  Ge  Ge7  1  0.37  0.69  0.35  1.0
  Ge  Ge8  1  0.37  0.78  0.96  1.0
  Ge  Ge9  1  0.37  0.91  0.66  1.0
  Ge  Ge10  1  0.75  0.67  0.23  1.0
  Ge  Ge11  1  0.75  0.89  0.79  1.0
  S  S12  1  -0.0  0.67  0.41  1.0
  S  S13  1  -0.0  0.89  0.6  1.0
  S  S14  1  0.12  0.62  0.84  1.0
  S  S15  1  0.12  0.74  0.66  1.0
  S  S16  1  0.12  0.84  0.18  1.0
  S  S17  1  0.12  0.96  0.35  1.0
  S  S18  1  0.37  0.6  0.66  1.0
  S  S19  1  0.37  0.72  0.84  1.0
  S  S20  1  0.37  0.82  0.35  1.0
  S  S21  1  0.37  0.94  0.18  1.0
  S  S22  1  0.75  0.67  0.41  1.0
  S  S23  1  0.75  0.89  0.6  1.0

Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge S S S S S S S S S S S S
Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge S S S S S S S S S S S S 0 16 o o o 0 2 - o o 0 3 o o o 1 17 o o o 1 2 o o o 1 3 + o o 2 16 + o o 3 17 - o o 3 10 o o + 4 7 o o o 5 20 o o + 5 8 o o + 6 12 o o o 7 13 o o o 7 22 o o + 7 10 o o + 8 20 o o o 8 17 o o - 8 11 o o o 9 10 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 15 o o o 12 18 o o o 13 14 o o o 13 19 o o o 14 19 o o o 14 16 o o o 15 18 o o o 15 17 o o o 16 19 o o o 17 18 o o o 20 23 o o o 21 22 o o o 