# 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  0.749991  0.500000  1
  W  W2  1  0.087556  0.878678  0.500000  1
  W  W3  1  -0.000000  0.498144  0.500000  1
  W  W4  1  0.084683  0.619850  0.500000  1
  W  W5  1  0.172261  0.751496  0.500000  1
  W  W6  1  0.251538  0.875966  0.500000  1
  W  W7  1  0.000000  0.249637  0.500000  1
  W  W8  1  0.083683  0.373903  0.500000  1
  W  W9  1  0.167055  0.498343  0.500000  1
  W  W10  1  0.250296  0.624719  0.500000  1
  W  W11  1  0.334655  0.750509  0.500000  1
  W  W12  1  0.417415  0.875464  0.500000  1
  W  W13  1  -0.000000  0.000445  0.500000  1
  W  W14  1  0.083587  0.125177  0.500000  1
  W  W15  1  0.166930  0.249727  0.500000  1
  W  W16  1  0.250455  0.374368  0.500000  1
  W  W17  1  0.333524  0.499611  0.500000  1
  W  W18  1  0.416887  0.624893  0.500000  1
  W  W19  1  0.500000  0.750021  0.500000  1
  W  W20  1  0.582585  0.875464  0.500000  1
  W  W21  1  0.168083  0.001118  0.500000  1
  W  W22  1  0.250515  0.125557  0.500000  1
  W  W23  1  0.333687  0.250043  0.500000  1
  W  W24  1  0.416819  0.374896  0.500000  1
  W  W25  1  0.500000  0.499811  0.500000  1
  W  W26  1  0.583113  0.624893  0.500000  1
  W  W27  1  0.665345  0.750509  0.500000  1
  W  W28  1  0.748462  0.875966  0.500000  1
  W  W29  1  0.334101  0.000909  0.500000  1
  W  W30  1  0.416946  0.125433  0.500000  1
  W  W31  1  0.500000  0.250172  0.500000  1
  W  W32  1  0.583181  0.374896  0.500000  1
  W  W33  1  0.666476  0.499611  0.500000  1
  W  W34  1  0.749704  0.624719  0.500000  1
  W  W35  1  0.827739  0.751496  0.500000  1
  W  W36  1  0.912444  0.878678  0.500000  1
  W  W37  1  0.500000  0.000518  0.500000  1
  W  W38  1  0.583054  0.125433  0.500000  1
  W  W39  1  0.666313  0.250043  0.500000  1
  W  W40  1  0.749545  0.374368  0.500000  1
  W  W41  1  0.832945  0.498343  0.500000  1
  W  W42  1  0.915317  0.619850  0.500000  1
  W  W43  1  0.665899  0.000909  0.500000  1
  W  W44  1  0.749485  0.125557  0.500000  1
  W  W45  1  0.833070  0.249727  0.500000  1
  W  W46  1  0.916317  0.373903  0.500000  1
  W  W47  1  0.831917  0.001118  0.500000  1
  W  W48  1  0.916413  0.125177  0.500000  1
  S  S49  1  0.087204  0.793807  0.392522  1
  S  S50  1  0.169498  0.918768  0.387968  1
  S  S51  1  0.083876  0.538352  0.388017  1
  S  S52  1  0.166497  0.666683  0.390688  1
  S  S53  1  0.253145  0.792952  0.387914  1
  S  S54  1  0.334538  0.917568  0.389217  1
  S  S55  1  0.083485  0.290975  0.389082  1
  S  S56  1  0.167154  0.415376  0.389049  1
  S  S57  1  0.250251  0.541162  0.389356  1
  S  S58  1  0.333710  0.666629  0.389376  1
  S  S59  1  0.417488  0.792033  0.389031  1
  S  S60  1  0.500000  0.917290  0.388909  1
  S  S61  1  0.083656  0.042043  0.389327  1
  S  S62  1  0.166900  0.166702  0.389104  1
  S  S63  1  0.250323  0.291283  0.389122  1
  S  S64  1  0.333578  0.416383  0.389153  1
  S  S65  1  0.416745  0.541483  0.389288  1
  S  S66  1  0.500000  0.666550  0.389147  1
  S  S67  1  0.582512  0.792033  0.389031  1
  S  S68  1  0.665462  0.917568  0.389217  1
  S  S69  1  0.250981  0.042656  0.388980  1
  S  S70  1  0.333749  0.166997  0.389070  1
  S  S71  1  0.416827  0.291740  0.389098  1
  S  S72  1  0.500000  0.416574  0.389153  1
  S  S73  1  0.583255  0.541483  0.389288  1
  S  S74  1  0.666290  0.666629  0.389376  1
  S  S75  1  0.746855  0.792952  0.387914  1
  S  S76  1  0.830502  0.918768  0.387968  1
  S  S77  1  0.417082  0.042305  0.389001  1
  S  S78  1  0.500000  0.167038  0.389041  1
  S  S79  1  0.583173  0.291740  0.389098  1
  S  S80  1  0.666422  0.416383  0.389153  1
  S  S81  1  0.749749  0.541162  0.389356  1
  S  S82  1  0.833503  0.666683  0.390688  1
  S  S83  1  0.912796  0.793807  0.392522  1
  S  S84  1  -0.000000  0.916722  0.390630  1
  S  S85  1  0.582918  0.042305  0.389001  1
  S  S86  1  0.666251  0.166997  0.389070  1
  S  S87  1  0.749677  0.291283  0.389122  1
  S  S88  1  0.832846  0.415376  0.389049  1
  S  S89  1  0.916124  0.538352  0.388017  1
  S  S90  1  -0.000000  0.662421  0.392460  1
  S  S91  1  0.749019  0.042656  0.388980  1
  S  S92  1  0.833100  0.166702  0.389104  1
  S  S93  1  0.916515  0.290975  0.389082  1
  S  S94  1  0.000000  0.415078  0.389252  1
  S  S95  1  0.916344  0.042043  0.389327  1
  S  S96  1  -0.000000  0.166519  0.389240  1
  S  S97  1  0.087204  0.793807  0.607478  1
  S  S98  1  0.169498  0.918768  0.612032  1
  S  S99  1  0.083876  0.538352  0.611983  1
  S  S100  1  0.166497  0.666683  0.609312  1
  S  S101  1  0.253145  0.792952  0.612086  1
  S  S102  1  0.334538  0.917568  0.610783  1
  S  S103  1  0.083485  0.290975  0.610918  1
  S  S104  1  0.167154  0.415376  0.610951  1
  S  S105  1  0.250251  0.541162  0.610644  1
  S  S106  1  0.333710  0.666629  0.610624  1
  S  S107  1  0.417488  0.792033  0.610969  1
  S  S108  1  0.500000  0.917290  0.611091  1
  S  S109  1  0.083656  0.042043  0.610673  1
  S  S110  1  0.166900  0.166702  0.610896  1
  S  S111  1  0.250323  0.291283  0.610878  1
  S  S112  1  0.333578  0.416383  0.610847  1
  S  S113  1  0.416745  0.541483  0.610712  1
  S  S114  1  0.500000  0.666550  0.610853  1
  S  S115  1  0.582512  0.792033  0.610969  1
  S  S116  1  0.665462  0.917568  0.610783  1
  S  S117  1  0.250981  0.042656  0.611020  1
  S  S118  1  0.333749  0.166997  0.610930  1
  S  S119  1  0.416827  0.291740  0.610902  1
  S  S120  1  0.500000  0.416574  0.610847  1
  S  S121  1  0.583255  0.541483  0.610712  1
  S  S122  1  0.666290  0.666629  0.610624  1
  S  S123  1  0.746855  0.792952  0.612086  1
  S  S124  1  0.830502  0.918768  0.612032  1
  S  S125  1  0.417082  0.042305  0.610999  1
  S  S126  1  0.500000  0.167038  0.610959  1
  S  S127  1  0.583173  0.291740  0.610902  1
  S  S128  1  0.666422  0.416383  0.610847  1
  S  S129  1  0.749749  0.541162  0.610644  1
  S  S130  1  0.833503  0.666683  0.609312  1
  S  S131  1  0.912796  0.793807  0.607478  1
  S  S132  1  0.000000  0.916722  0.609370  1
  S  S133  1  0.582918  0.042305  0.610999  1
  S  S134  1  0.666251  0.166997  0.610930  1
  S  S135  1  0.749677  0.291283  0.610878  1
  S  S136  1  0.832846  0.415376  0.610951  1
  S  S137  1  0.916124  0.538352  0.611983  1
  S  S138  1  -0.000000  0.662421  0.607540  1
  S  S139  1  0.749019  0.042656  0.611020  1
  S  S140  1  0.833100  0.166702  0.610896  1
  S  S141  1  0.916515  0.290975  0.610918  1
  S  S142  1  -0.000000  0.415078  0.610748  1
  S  S143  1  0.916344  0.042043  0.610673  1
  S  S144  1  0.000000  0.166519  0.610760  1
