# generated using pymatgen
data_ScW47S96
_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   ScW47S96
_chemical_formula_sum   'Sc1 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
  Sc  Sc1  1  -0.000002  0.750116  0.500000  1
  W  W2  1  0.087868  0.877325  0.500000  1
  W  W3  1  0.000001  0.497556  0.500000  1
  W  W4  1  0.083550  0.621450  0.500000  1
  W  W5  1  0.170641  0.751304  0.500000  1
  W  W6  1  0.252010  0.876270  0.500000  1
  W  W7  1  -0.000000  0.249527  0.500000  1
  W  W8  1  0.083550  0.373876  0.500000  1
  W  W9  1  0.167629  0.498245  0.500000  1
  W  W10  1  0.249881  0.624779  0.500000  1
  W  W11  1  0.335089  0.750207  0.500000  1
  W  W12  1  0.417333  0.875507  0.500000  1
  W  W13  1  -0.000003  -0.000066  0.500000  1
  W  W14  1  0.083563  0.125074  0.500000  1
  W  W15  1  0.166935  0.249685  0.500000  1
  W  W16  1  0.250438  0.374276  0.500000  1
  W  W17  1  0.333524  0.499710  0.500000  1
  W  W18  1  0.416852  0.624834  0.500000  1
  W  W19  1  0.500000  0.750048  0.500000  1
  W  W20  1  0.582668  0.875507  0.500000  1
  W  W21  1  0.167800  0.001481  0.500001  1
  W  W22  1  0.250568  0.125612  0.500000  1
  W  W23  1  0.333704  0.250075  0.500000  1
  W  W24  1  0.416833  0.374949  0.500000  1
  W  W25  1  0.500000  0.499794  0.500000  1
  W  W26  1  0.583148  0.624832  0.500000  1
  W  W27  1  0.664908  0.750207  0.500000  1
  W  W28  1  0.747986  0.876273  0.500000  1
  W  W29  1  0.334228  0.000868  0.500000  1
  W  W30  1  0.416925  0.125486  0.500000  1
  W  W31  1  0.500000  0.250223  0.500000  1
  W  W32  1  0.583167  0.374948  0.500000  1
  W  W33  1  0.666475  0.499711  0.500000  1
  W  W34  1  0.750116  0.624781  0.500000  1
  W  W35  1  0.829378  0.751289  0.500000  1
  W  W36  1  0.912134  0.877314  0.500000  1
  W  W37  1  0.499999  0.000605  0.500000  1
  W  W38  1  0.583075  0.125486  0.500000  1
  W  W39  1  0.666296  0.250075  0.500000  1
  W  W40  1  0.749563  0.374276  0.500000  1
  W  W41  1  0.832373  0.498242  0.500000  1
  W  W42  1  0.916435  0.621468  0.500000  1
  W  W43  1  0.665772  0.000867  0.500000  1
  W  W44  1  0.749431  0.125612  0.500000  1
  W  W45  1  0.833066  0.249685  0.500000  1
  W  W46  1  0.916450  0.373877  0.500000  1
  W  W47  1  0.832202  0.001483  0.500000  1
  W  W48  1  0.916437  0.125073  0.500000  1
  S  S49  1  0.089544  0.795035  0.389742  1
  S  S50  1  0.169675  0.919031  0.388705  1
  S  S51  1  0.084116  0.538505  0.389277  1
  S  S52  1  0.166441  0.666884  0.390258  1
  S  S53  1  0.253249  0.792691  0.389116  1
  S  S54  1  0.334713  0.917668  0.388927  1
  S  S55  1  0.083471  0.290901  0.389098  1
  S  S56  1  0.167143  0.415285  0.389025  1
  S  S57  1  0.250272  0.541226  0.389250  1
  S  S58  1  0.333568  0.666493  0.389397  1
  S  S59  1  0.417599  0.792065  0.388918  1
  S  S60  1  0.500000  0.917307  0.388997  1
  S  S61  1  0.083400  0.041910  0.389256  1
  S  S62  1  0.166897  0.166655  0.389091  1
  S  S63  1  0.250338  0.291253  0.389071  1
  S  S64  1  0.333548  0.416411  0.389187  1
  S  S65  1  0.416763  0.541479  0.389237  1
  S  S66  1  0.500000  0.666517  0.389161  1
  S  S67  1  0.582401  0.792065  0.388917  1
  S  S68  1  0.665285  0.917668  0.388925  1
  S  S69  1  0.251034  0.042712  0.389022  1
  S  S70  1  0.333753  0.167055  0.389020  1
  S  S71  1  0.416839  0.291794  0.389084  1
  S  S72  1  0.500000  0.416597  0.389101  1
  S  S73  1  0.583237  0.541478  0.389235  1
  S  S74  1  0.666429  0.666494  0.389396  1
  S  S75  1  0.746757  0.792688  0.389125  1
  S  S76  1  0.830325  0.919030  0.388708  1
  S  S77  1  0.417113  0.042380  0.388956  1
  S  S78  1  0.500000  0.167106  0.389044  1
  S  S79  1  0.583161  0.291794  0.389083  1
  S  S80  1  0.666453  0.416411  0.389187  1
  S  S81  1  0.749728  0.541225  0.389252  1
  S  S82  1  0.833551  0.666877  0.390247  1
  S  S83  1  0.910461  0.795036  0.389741  1
  S  S84  1  0.000003  0.915934  0.390821  1
  S  S85  1  0.582886  0.042380  0.388956  1
  S  S86  1  0.666246  0.167056  0.389019  1
  S  S87  1  0.749662  0.291253  0.389072  1
  S  S88  1  0.832857  0.415284  0.389023  1
  S  S89  1  0.915883  0.538511  0.389283  1
  S  S90  1  0.000004  0.660467  0.389813  1
  S  S91  1  0.748965  0.042711  0.389023  1
  S  S92  1  0.833102  0.166654  0.389091  1
  S  S93  1  0.916528  0.290901  0.389098  1
  S  S94  1  -0.000000  0.414875  0.388902  1
  S  S95  1  0.916598  0.041911  0.389253  1
  S  S96  1  0.000000  0.166442  0.389228  1
  S  S97  1  0.089544  0.795035  0.610258  1
  S  S98  1  0.169675  0.919031  0.611296  1
  S  S99  1  0.084116  0.538505  0.610723  1
  S  S100  1  0.166441  0.666884  0.609742  1
  S  S101  1  0.253249  0.792691  0.610884  1
  S  S102  1  0.334713  0.917668  0.611073  1
  S  S103  1  0.083471  0.290901  0.610902  1
  S  S104  1  0.167143  0.415285  0.610975  1
  S  S105  1  0.250272  0.541226  0.610750  1
  S  S106  1  0.333568  0.666493  0.610603  1
  S  S107  1  0.417599  0.792065  0.611082  1
  S  S108  1  0.500000  0.917307  0.611003  1
  S  S109  1  0.083400  0.041910  0.610744  1
  S  S110  1  0.166897  0.166655  0.610909  1
  S  S111  1  0.250338  0.291253  0.610929  1
  S  S112  1  0.333548  0.416411  0.610813  1
  S  S113  1  0.416763  0.541479  0.610763  1
  S  S114  1  0.500000  0.666517  0.610839  1
  S  S115  1  0.582401  0.792065  0.611083  1
  S  S116  1  0.665285  0.917668  0.611075  1
  S  S117  1  0.251034  0.042712  0.610978  1
  S  S118  1  0.333753  0.167055  0.610980  1
  S  S119  1  0.416839  0.291794  0.610916  1
  S  S120  1  0.500000  0.416597  0.610899  1
  S  S121  1  0.583237  0.541478  0.610765  1
  S  S122  1  0.666430  0.666494  0.610603  1
  S  S123  1  0.746757  0.792688  0.610875  1
  S  S124  1  0.830325  0.919030  0.611292  1
  S  S125  1  0.417113  0.042380  0.611044  1
  S  S126  1  0.500000  0.167106  0.610956  1
  S  S127  1  0.583161  0.291794  0.610917  1
  S  S128  1  0.666453  0.416411  0.610813  1
  S  S129  1  0.749728  0.541225  0.610748  1
  S  S130  1  0.833551  0.666877  0.609753  1
  S  S131  1  0.910461  0.795036  0.610259  1
  S  S132  1  0.000003  0.915934  0.609179  1
  S  S133  1  0.582886  0.042380  0.611043  1
  S  S134  1  0.666246  0.167056  0.610981  1
  S  S135  1  0.749662  0.291253  0.610928  1
  S  S136  1  0.832857  0.415284  0.610977  1
  S  S137  1  0.915883  0.538511  0.610717  1
  S  S138  1  0.000004  0.660467  0.610186  1
  S  S139  1  0.748965  0.042711  0.610977  1
  S  S140  1  0.833102  0.166654  0.610909  1
  S  S141  1  0.916528  0.290901  0.610902  1
  S  S142  1  -0.000000  0.414875  0.611097  1
  S  S143  1  0.916598  0.041911  0.610747  1
  S  S144  1  0.000000  0.166442  0.610772  1
