# generated using pymatgen
data_SiW47S96
_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   SiW47S96
_chemical_formula_sum   'Si1 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
  Si  Si1  1  0.000000  0.750707  0.500000  1
  W  W2  1  0.083817  0.878026  0.500000  1
  W  W3  1  -0.000000  0.499271  0.500000  1
  W  W4  1  0.085191  0.621269  0.500000  1
  W  W5  1  0.170478  0.750754  0.500000  1
  W  W6  1  0.250533  0.875350  0.500000  1
  W  W7  1  0.000000  0.249603  0.500000  1
  W  W8  1  0.083576  0.374224  0.500000  1
  W  W9  1  0.166362  0.499033  0.500000  1
  W  W10  1  0.250363  0.624952  0.500000  1
  W  W11  1  0.333853  0.750653  0.500000  1
  W  W12  1  0.417093  0.875468  0.500000  1
  W  W13  1  0.000000  0.000444  0.500000  1
  W  W14  1  0.083548  0.125053  0.500000  1
  W  W15  1  0.166855  0.249725  0.500000  1
  W  W16  1  0.250200  0.374618  0.500000  1
  W  W17  1  0.333411  0.499727  0.500000  1
  W  W18  1  0.416797  0.625125  0.500000  1
  W  W19  1  0.500000  0.750295  0.500000  1
  W  W20  1  0.582907  0.875468  0.500000  1
  W  W21  1  0.167703  0.000199  0.500000  1
  W  W22  1  0.250354  0.125146  0.500000  1
  W  W23  1  0.333528  0.250000  0.500000  1
  W  W24  1  0.416712  0.374949  0.500000  1
  W  W25  1  0.500000  0.499997  0.500000  1
  W  W26  1  0.583203  0.625125  0.500000  1
  W  W27  1  0.666147  0.750653  0.500000  1
  W  W28  1  0.749467  0.875350  0.500000  1
  W  W29  1  0.333706  0.000593  0.500000  1
  W  W30  1  0.416863  0.125309  0.500000  1
  W  W31  1  0.500000  0.250139  0.500000  1
  W  W32  1  0.583288  0.374949  0.500000  1
  W  W33  1  0.666589  0.499727  0.500000  1
  W  W34  1  0.749637  0.624952  0.500000  1
  W  W35  1  0.829521  0.750755  0.500000  1
  W  W36  1  0.916184  0.878026  0.500000  1
  W  W37  1  0.500000  0.000419  0.500000  1
  W  W38  1  0.583137  0.125309  0.500000  1
  W  W39  1  0.666472  0.250000  0.500000  1
  W  W40  1  0.749800  0.374618  0.500000  1
  W  W41  1  0.833637  0.499033  0.500000  1
  W  W42  1  0.914810  0.621268  0.500000  1
  W  W43  1  0.666294  0.000593  0.500000  1
  W  W44  1  0.749646  0.125146  0.500000  1
  W  W45  1  0.833145  0.249725  0.500000  1
  W  W46  1  0.916425  0.374224  0.500000  1
  W  W47  1  0.832297  0.000199  0.500000  1
  W  W48  1  0.916452  0.125053  0.500000  1
  S  S49  1  0.081941  0.790643  0.395210  1
  S  S50  1  0.167515  0.917276  0.388515  1
  S  S51  1  0.083377  0.539862  0.387883  1
  S  S52  1  0.166713  0.666498  0.390199  1
  S  S53  1  0.251508  0.792563  0.388018  1
  S  S54  1  0.333801  0.917213  0.389404  1
  S  S55  1  0.083418  0.291113  0.389183  1
  S  S56  1  0.166848  0.415913  0.389162  1
  S  S57  1  0.250027  0.541343  0.389510  1
  S  S58  1  0.333630  0.666893  0.389346  1
  S  S59  1  0.417029  0.792092  0.389188  1
  S  S60  1  0.500000  0.917197  0.389017  1
  S  S61  1  0.083789  0.041851  0.389426  1
  S  S62  1  0.166885  0.166553  0.389205  1
  S  S63  1  0.250162  0.291410  0.389212  1
  S  S64  1  0.333405  0.416495  0.389209  1
  S  S65  1  0.416662  0.541669  0.389358  1
  S  S66  1  0.500000  0.666841  0.389275  1
  S  S67  1  0.582971  0.792092  0.389188  1
  S  S68  1  0.666199  0.917213  0.389404  1
  S  S69  1  0.250497  0.042044  0.389028  1
  S  S70  1  0.333571  0.166821  0.389173  1
  S  S71  1  0.416737  0.291728  0.389188  1
  S  S72  1  0.500000  0.416675  0.389269  1
  S  S73  1  0.583338  0.541669  0.389358  1
  S  S74  1  0.666370  0.666893  0.389346  1
  S  S75  1  0.748492  0.792563  0.388017  1
  S  S76  1  0.832485  0.917276  0.388515  1
  S  S77  1  0.416879  0.042106  0.389131  1
  S  S78  1  0.500000  0.166948  0.389119  1
  S  S79  1  0.583263  0.291728  0.389188  1
  S  S80  1  0.666595  0.416495  0.389209  1
  S  S81  1  0.749973  0.541343  0.389509  1
  S  S82  1  0.833288  0.666499  0.390200  1
  S  S83  1  0.918058  0.790643  0.395209  1
  S  S84  1  -0.000000  0.917666  0.388989  1
  S  S85  1  0.583121  0.042106  0.389131  1
  S  S86  1  0.666429  0.166821  0.389172  1
  S  S87  1  0.749838  0.291410  0.389211  1
  S  S88  1  0.833152  0.415913  0.389162  1
  S  S89  1  0.916624  0.539862  0.387883  1
  S  S90  1  -0.000000  0.667723  0.395494  1
  S  S91  1  0.749503  0.042044  0.389028  1
  S  S92  1  0.833115  0.166553  0.389205  1
  S  S93  1  0.916582  0.291113  0.389183  1
  S  S94  1  0.000000  0.415780  0.389525  1
  S  S95  1  0.916211  0.041851  0.389426  1
  S  S96  1  -0.000000  0.166401  0.389247  1
  S  S97  1  0.081941  0.790643  0.604790  1
  S  S98  1  0.167515  0.917276  0.611485  1
  S  S99  1  0.083377  0.539862  0.612117  1
  S  S100  1  0.166713  0.666498  0.609801  1
  S  S101  1  0.251508  0.792563  0.611982  1
  S  S102  1  0.333801  0.917213  0.610595  1
  S  S103  1  0.083418  0.291113  0.610817  1
  S  S104  1  0.166848  0.415913  0.610837  1
  S  S105  1  0.250027  0.541343  0.610490  1
  S  S106  1  0.333630  0.666893  0.610654  1
  S  S107  1  0.417029  0.792092  0.610812  1
  S  S108  1  0.500000  0.917196  0.610982  1
  S  S109  1  0.083789  0.041851  0.610574  1
  S  S110  1  0.166885  0.166553  0.610795  1
  S  S111  1  0.250162  0.291410  0.610788  1
  S  S112  1  0.333405  0.416495  0.610790  1
  S  S113  1  0.416662  0.541669  0.610642  1
  S  S114  1  0.500000  0.666841  0.610725  1
  S  S115  1  0.582971  0.792092  0.610812  1
  S  S116  1  0.666199  0.917213  0.610595  1
  S  S117  1  0.250497  0.042044  0.610971  1
  S  S118  1  0.333571  0.166821  0.610827  1
  S  S119  1  0.416737  0.291728  0.610812  1
  S  S120  1  0.500000  0.416675  0.610731  1
  S  S121  1  0.583338  0.541669  0.610642  1
  S  S122  1  0.666370  0.666893  0.610654  1
  S  S123  1  0.748492  0.792563  0.611982  1
  S  S124  1  0.832485  0.917276  0.611485  1
  S  S125  1  0.416879  0.042106  0.610869  1
  S  S126  1  0.500000  0.166948  0.610880  1
  S  S127  1  0.583263  0.291728  0.610812  1
  S  S128  1  0.666595  0.416495  0.610790  1
  S  S129  1  0.749973  0.541343  0.610490  1
  S  S130  1  0.833288  0.666499  0.609800  1
  S  S131  1  0.918058  0.790643  0.604790  1
  S  S132  1  -0.000000  0.917666  0.611011  1
  S  S133  1  0.583121  0.042106  0.610869  1
  S  S134  1  0.666429  0.166821  0.610827  1
  S  S135  1  0.749838  0.291410  0.610788  1
  S  S136  1  0.833152  0.415913  0.610837  1
  S  S137  1  0.916624  0.539862  0.612117  1
  S  S138  1  -0.000000  0.667723  0.604506  1
  S  S139  1  0.749503  0.042044  0.610971  1
  S  S140  1  0.833115  0.166553  0.610795  1
  S  S141  1  0.916582  0.291113  0.610817  1
  S  S142  1  0.000000  0.415780  0.610475  1
  S  S143  1  0.916211  0.041851  0.610574  1
  S  S144  1  -0.000000  0.166401  0.610753  1
