# generated using pymatgen
data_GeW47S96
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeW47S96
_chemical_formula_sum   'Ge1 W47 S96'
_cell_volume   6009.86369232
_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
  Ge  Ge1  1  0.000000  0.749850  0.500000  1
  W  W2  1  0.086778  0.878147  0.500000  1
  W  W3  1  -0.000000  0.497809  0.500000  1
  W  W4  1  0.084757  0.620754  0.500000  1
  W  W5  1  0.171428  0.751042  0.500001  1
  W  W6  1  0.251848  0.876146  0.500000  1
  W  W7  1  -0.000000  0.249031  0.500000  1
  W  W8  1  0.083518  0.373448  0.500000  1
  W  W9  1  0.166417  0.498084  0.500000  1
  W  W10  1  0.249896  0.625035  0.500001  1
  W  W11  1  0.334667  0.751197  0.500001  1
  W  W12  1  0.417484  0.875912  0.500000  1
  W  W13  1  -0.000000  -0.000212  0.500000  1
  W  W14  1  0.083481  0.124714  0.500000  1
  W  W15  1  0.166833  0.249348  0.500000  1
  W  W16  1  0.250190  0.374348  0.500000  1
  W  W17  1  0.333443  0.499883  0.500001  1
  W  W18  1  0.416736  0.625175  0.500001  1
  W  W19  1  0.500000  0.750534  0.500000  1
  W  W20  1  0.582516  0.875912  0.500000  1
  W  W21  1  0.168589  0.000661  0.500000  1
  W  W22  1  0.250555  0.125269  0.500000  1
  W  W23  1  0.333656  0.250049  0.500000  1
  W  W24  1  0.416746  0.375097  0.500000  1
  W  W25  1  0.500000  0.500172  0.500000  1
  W  W26  1  0.583264  0.625175  0.500000  1
  W  W27  1  0.665333  0.751197  0.500000  1
  W  W28  1  0.748152  0.876146  0.500000  1
  W  W29  1  0.334311  0.000986  0.500000  1
  W  W30  1  0.417040  0.125519  0.500000  1
  W  W31  1  0.500000  0.250306  0.500000  1
  W  W32  1  0.583254  0.375097  0.500000  1
  W  W33  1  0.666557  0.499883  0.500000  1
  W  W34  1  0.750104  0.625035  0.500000  1
  W  W35  1  0.828572  0.751043  0.500000  1
  W  W36  1  0.913222  0.878147  0.500000  1
  W  W37  1  0.500000  0.000810  0.500000  1
  W  W38  1  0.582960  0.125519  0.500000  1
  W  W39  1  0.666344  0.250049  0.500000  1
  W  W40  1  0.749810  0.374348  0.500000  1
  W  W41  1  0.833583  0.498084  0.500000  1
  W  W42  1  0.915243  0.620754  0.500000  1
  W  W43  1  0.665689  0.000986  0.500000  1
  W  W44  1  0.749445  0.125269  0.500000  1
  W  W45  1  0.833167  0.249348  0.500000  1
  W  W46  1  0.916481  0.373448  0.500000  1
  W  W47  1  0.831411  0.000661  0.500000  1
  W  W48  1  0.916519  0.124714  0.500000  1
  S  S49  1  0.087887  0.794016  0.390993  1
  S  S50  1  0.169320  0.918235  0.388242  1
  S  S51  1  0.083505  0.538721  0.388350  1
  S  S52  1  0.166366  0.666801  0.390466  1
  S  S53  1  0.252668  0.793074  0.388249  1
  S  S54  1  0.334655  0.917765  0.388977  1
  S  S55  1  0.083380  0.290497  0.389101  1
  S  S56  1  0.166794  0.415238  0.389093  1
  S  S57  1  0.249791  0.541341  0.389695  1
  S  S58  1  0.333424  0.667043  0.389638  1
  S  S59  1  0.417443  0.792485  0.389043  1
  S  S60  1  0.500000  0.917672  0.388861  1
  S  S61  1  0.083735  0.041410  0.389576  1
  S  S62  1  0.166846  0.166287  0.389146  1
  S  S63  1  0.250176  0.291209  0.389283  1
  S  S64  1  0.333371  0.416565  0.389264  1
  S  S65  1  0.416639  0.541808  0.389327  1
  S  S66  1  0.500000  0.666929  0.389330  1
  S  S67  1  0.582557  0.792485  0.389043  1
  S  S68  1  0.665345  0.917765  0.388977  1
  S  S69  1  0.251108  0.042403  0.388946  1
  S  S70  1  0.333693  0.166943  0.389206  1
  S  S71  1  0.416802  0.291891  0.389229  1
  S  S72  1  0.500000  0.416866  0.389281  1
  S  S73  1  0.583361  0.541808  0.389327  1
  S  S74  1  0.666576  0.667043  0.389638  1
  S  S75  1  0.747332  0.793074  0.388250  1
  S  S76  1  0.830680  0.918235  0.388242  1
  S  S77  1  0.417137  0.042472  0.388952  1
  S  S78  1  0.500000  0.167200  0.389006  1
  S  S79  1  0.583198  0.291891  0.389229  1
  S  S80  1  0.666629  0.416565  0.389264  1
  S  S81  1  0.750209  0.541341  0.389695  1
  S  S82  1  0.833634  0.666801  0.390467  1
  S  S83  1  0.912113  0.794016  0.390993  1
  S  S84  1  -0.000000  0.916313  0.390435  1
  S  S85  1  0.582863  0.042472  0.388952  1
  S  S86  1  0.666307  0.166943  0.389206  1
  S  S87  1  0.749823  0.291209  0.389283  1
  S  S88  1  0.833206  0.415239  0.389093  1
  S  S89  1  0.916495  0.538721  0.388350  1
  S  S90  1  -0.000000  0.661950  0.391008  1
  S  S91  1  0.748892  0.042403  0.388946  1
  S  S92  1  0.833154  0.166287  0.389146  1
  S  S93  1  0.916620  0.290497  0.389101  1
  S  S94  1  -0.000000  0.414762  0.389106  1
  S  S95  1  0.916265  0.041410  0.389576  1
  S  S96  1  -0.000000  0.165951  0.389185  1
  S  S97  1  0.087887  0.794016  0.609007  1
  S  S98  1  0.169320  0.918235  0.611758  1
  S  S99  1  0.083505  0.538722  0.611650  1
  S  S100  1  0.166366  0.666801  0.609533  1
  S  S101  1  0.252668  0.793074  0.611750  1
  S  S102  1  0.334655  0.917765  0.611023  1
  S  S103  1  0.083380  0.290497  0.610899  1
  S  S104  1  0.166794  0.415239  0.610907  1
  S  S105  1  0.249791  0.541341  0.610304  1
  S  S106  1  0.333424  0.667043  0.610361  1
  S  S107  1  0.417443  0.792485  0.610957  1
  S  S108  1  0.500000  0.917672  0.611139  1
  S  S109  1  0.083735  0.041410  0.610424  1
  S  S110  1  0.166846  0.166287  0.610854  1
  S  S111  1  0.250176  0.291209  0.610717  1
  S  S112  1  0.333371  0.416565  0.610736  1
  S  S113  1  0.416639  0.541808  0.610672  1
  S  S114  1  0.500000  0.666929  0.610669  1
  S  S115  1  0.582557  0.792485  0.610957  1
  S  S116  1  0.665345  0.917765  0.611023  1
  S  S117  1  0.251108  0.042403  0.611054  1
  S  S118  1  0.333693  0.166943  0.610794  1
  S  S119  1  0.416802  0.291891  0.610771  1
  S  S120  1  0.500000  0.416866  0.610719  1
  S  S121  1  0.583361  0.541808  0.610673  1
  S  S122  1  0.666576  0.667043  0.610362  1
  S  S123  1  0.747332  0.793074  0.611750  1
  S  S124  1  0.830680  0.918235  0.611758  1
  S  S125  1  0.417137  0.042472  0.611048  1
  S  S126  1  0.500000  0.167200  0.610994  1
  S  S127  1  0.583198  0.291891  0.610771  1
  S  S128  1  0.666629  0.416565  0.610736  1
  S  S129  1  0.750209  0.541341  0.610305  1
  S  S130  1  0.833634  0.666801  0.609533  1
  S  S131  1  0.912113  0.794016  0.609007  1
  S  S132  1  -0.000000  0.916313  0.609565  1
  S  S133  1  0.582863  0.042472  0.611048  1
  S  S134  1  0.666307  0.166943  0.610794  1
  S  S135  1  0.749823  0.291209  0.610717  1
  S  S136  1  0.833206  0.415238  0.610907  1
  S  S137  1  0.916495  0.538721  0.611650  1
  S  S138  1  0.000000  0.661950  0.608992  1
  S  S139  1  0.748892  0.042403  0.611054  1
  S  S140  1  0.833154  0.166287  0.610854  1
  S  S141  1  0.916620  0.290497  0.610899  1
  S  S142  1  -0.000000  0.414762  0.610894  1
  S  S143  1  0.916265  0.041410  0.610424  1
  S  S144  1  -0.000000  0.165951  0.610815  1
