data_GeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.57
_cell_length_b   12.57
_cell_length_c   12.57
_cell_angle_alpha   124.61
_cell_angle_beta   124.61
_cell_angle_gamma   82.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS2
_chemical_formula_sum   'Ge16 S32'
_cell_volume   1293.65
_cell_formula_units_Z   16
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  0.47  0.95  0.69  1.0
  Ge  Ge1  1  0.37  0.9  0.22  1.0
  Ge  Ge2  1  0.79  0.53  0.96  1.0
  Ge  Ge3  1  0.9  0.47  0.96  1.0
  Ge  Ge4  1  0.53  0.79  0.52  1.0
  Ge  Ge5  1  0.47  0.9  0.52  1.0
  Ge  Ge6  1  0.9  0.37  0.25  1.0
  Ge  Ge7  1  0.95  0.47  0.78  1.0
  Ge  Ge8  1  0.37  0.05  0.52  1.0
  Ge  Ge9  1  0.31  0.95  0.52  1.0
  Ge  Ge10  1  0.05  0.47  0.25  1.0
  Ge  Ge11  1  0.79  0.37  0.78  1.0
  Ge  Ge12  1  0.63  0.9  0.69  1.0
  Ge  Ge13  1  0.22  0.95  0.22  1.0
  Ge  Ge14  1  0.95  0.31  0.96  1.0
  Ge  Ge15  1  0.05  0.37  0.96  1.0
  S  S16  1  0.0  0.84  0.1  1.0
  S  S17  1  0.0  0.0  0.31  1.0
  S  S18  1  0.0  0.0  0.11  1.0
  S  S19  1  0.84  0.0  0.38  1.0
  S  S20  1  0.0  0.0  0.64  1.0
  S  S21  1  0.0  0.84  0.38  1.0
  S  S22  1  0.84  0.0  0.1  1.0
  S  S23  1  0.0  0.0  0.83  1.0
  S  S24  1  0.06  0.92  0.63  1.0
  S  S25  1  0.79  0.92  0.11  1.0
  S  S26  1  0.08  0.63  0.84  1.0
  S  S27  1  0.76  0.21  0.37  1.0
  S  S28  1  0.63  0.92  0.11  1.0
  S  S29  1  0.21  0.92  0.63  1.0
  S  S30  1  0.92  0.21  0.84  1.0
  S  S31  1  0.92  0.63  0.37  1.0
  S  S32  1  0.31  0.39  0.72  1.0
  S  S33  1  0.37  0.61  0.72  1.0
  S  S34  1  0.23  0.37  0.98  1.0
  S  S35  1  0.61  0.47  0.46  1.0
  S  S36  1  0.53  0.08  0.02  1.0
  S  S37  1  0.31  0.77  0.49  1.0
  S  S38  1  0.61  0.37  0.76  1.0
  S  S39  1  0.39  0.31  0.76  1.0
  S  S40  1  0.53  0.61  0.49  1.0
  S  S41  1  0.31  0.23  0.02  1.0
  S  S42  1  0.45  0.47  0.76  1.0
  S  S43  1  0.23  0.53  0.76  1.0
  S  S44  1  0.47  0.45  0.72  1.0
  S  S45  1  0.53  0.23  0.72  1.0
  S  S46  1  0.23  0.31  0.46  1.0
  S  S47  1  0.61  0.53  0.98  1.0

data_GeS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   11.69
_cell_length_b   11.69
_cell_length_c   12.57
_cell_angle_alpha   117.7
_cell_angle_beta   117.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS2
_chemical_formula_sum   'Ge16 S32'
_cell_volume   1293.65
_cell_formula_units_Z   16
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  0.27  0.0  0.06  1.0
  Ge  Ge1  1  0.31  0.83  0.36  1.0
  Ge  Ge2  1  0.32  0.85  0.95  1.0
  Ge  Ge3  1  0.41  0.99  0.62  1.0
  Ge  Ge4  1  0.43  0.17  0.64  1.0
  Ge  Ge5  1  0.47  0.14  0.09  1.0
  Ge  Ge6  1  0.49  0.06  0.59  1.0
  Ge  Ge7  1  0.57  0.21  0.26  1.0
  Ge  Ge8  1  0.58  0.9  0.53  1.0
  Ge  Ge9  1  0.62  0.05  0.15  1.0
  Ge  Ge10  1  0.64  0.01  0.7  1.0
  Ge  Ge11  1  0.73  0.99  0.2  1.0
  Ge  Ge12  1  0.75  0.22  0.28  1.0
  Ge  Ge13  1  0.78  0.2  0.73  1.0
  Ge  Ge14  1  0.8  0.07  0.17  1.0
  Ge  Ge15  1  0.88  0.36  0.99  1.0
  S  S16  1  0.1  0.25  0.25  1.0
  S  S17  1  0.11  0.35  0.74  1.0
  S  S18  1  0.11  0.11  0.11  1.0
  S  S19  1  0.14  0.22  0.91  1.0
  S  S20  1  0.15  0.6  0.39  1.0
  S  S21  1  0.18  0.32  0.4  1.0
  S  S22  1  0.18  0.48  0.56  1.0
  S  S23  1  0.21  0.76  0.13  1.0
  S  S24  1  0.23  0.52  0.99  1.0
  S  S25  1  0.25  0.1  0.25  1.0
  S  S26  1  0.27  0.25  0.79  1.0
  S  S27  1  0.28  0.3  0.83  1.0
  S  S28  1  0.31  0.31  0.31  1.0
  S  S29  1  0.33  0.4  0.01  1.0
  S  S30  1  0.38  0.54  0.54  1.0
  S  S31  1  0.38  0.15  0.77  1.0
  S  S32  1  0.44  0.37  0.05  1.0
  S  S33  1  0.45  0.37  0.84  1.0
  S  S34  1  0.49  0.19  0.96  1.0
  S  S35  1  0.54  0.38  0.54  1.0
  S  S36  1  0.61  0.75  0.38  1.0
  S  S37  1  0.63  0.92  0.71  1.0
  S  S38  1  0.64  0.64  0.64  1.0
  S  S39  1  0.71  0.42  0.5  1.0
  S  S40  1  0.71  0.57  0.65  1.0
  S  S41  1  0.73  0.18  0.41  1.0
  S  S42  1  0.74  0.45  0.82  1.0
  S  S43  1  0.79  0.7  0.47  1.0
  S  S44  1  0.83  0.83  0.83  1.0
  S  S45  1  0.88  0.96  0.35  1.0
  S  S46  1  0.94  0.49  0.41  1.0
  S  S47  1  0.98  0.85  0.37  1.0

Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S