# 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  0.000000  0.750062  0.500000  1
  W  W2  1  0.086689  0.877065  0.500000  1
  W  W3  1  -0.000000  0.497485  0.499999  1
  W  W4  1  0.083617  0.621355  0.500000  1
  W  W5  1  0.170263  0.751578  0.500000  1
  W  W6  1  0.252181  0.876301  0.500000  1
  W  W7  1  0.000000  0.249341  0.500000  1
  W  W8  1  0.083538  0.373714  0.500000  1
  W  W9  1  0.167412  0.498180  0.499999  1
  W  W10  1  0.249864  0.624983  0.500000  1
  W  W11  1  0.335045  0.750343  0.500000  1
  W  W12  1  0.417338  0.875665  0.500000  1
  W  W13  1  -0.000000  -0.000106  0.500000  1
  W  W14  1  0.083490  0.124926  0.500000  1
  W  W15  1  0.166949  0.249555  0.500000  1
  W  W16  1  0.250399  0.374266  0.500000  1
  W  W17  1  0.333468  0.499778  0.500000  1
  W  W18  1  0.416744  0.624958  0.500000  1
  W  W19  1  0.500000  0.750250  0.500000  1
  W  W20  1  0.582662  0.875665  0.500000  1
  W  W21  1  0.168011  0.001414  0.500000  1
  W  W22  1  0.250627  0.125506  0.500000  1
  W  W23  1  0.333694  0.250054  0.500000  1
  W  W24  1  0.416791  0.374994  0.500000  1
  W  W25  1  0.500000  0.499937  0.500000  1
  W  W26  1  0.583256  0.624958  0.500000  1
  W  W27  1  0.664955  0.750343  0.500000  1
  W  W28  1  0.747819  0.876301  0.500000  1
  W  W29  1  0.334225  0.000893  0.500000  1
  W  W30  1  0.416960  0.125541  0.500000  1
  W  W31  1  0.500000  0.250283  0.500000  1
  W  W32  1  0.583209  0.374994  0.500000  1
  W  W33  1  0.666532  0.499778  0.500000  1
  W  W34  1  0.750136  0.624983  0.500000  1
  W  W35  1  0.829737  0.751578  0.500000  1
  W  W36  1  0.913311  0.877065  0.500000  1
  W  W37  1  0.500000  0.000712  0.500000  1
  W  W38  1  0.583040  0.125541  0.500000  1
  W  W39  1  0.666306  0.250054  0.500000  1
  W  W40  1  0.749601  0.374266  0.500000  1
  W  W41  1  0.832588  0.498180  0.499999  1
  W  W42  1  0.916383  0.621355  0.500000  1
  W  W43  1  0.665775  0.000893  0.500000  1
  W  W44  1  0.749373  0.125506  0.500000  1
  W  W45  1  0.833051  0.249555  0.500000  1
  W  W46  1  0.916462  0.373714  0.500000  1
  W  W47  1  0.831989  0.001414  0.500000  1
  W  W48  1  0.916510  0.124926  0.500000  1
  S  S49  1  0.089530  0.794849  0.389777  1
  S  S50  1  0.169299  0.918766  0.389150  1
  S  S51  1  0.084017  0.538493  0.389223  1
  S  S52  1  0.166167  0.666888  0.390381  1
  S  S53  1  0.253154  0.792774  0.389159  1
  S  S54  1  0.334728  0.917738  0.388887  1
  S  S55  1  0.083467  0.290741  0.389121  1
  S  S56  1  0.167070  0.415239  0.389057  1
  S  S57  1  0.250131  0.541367  0.389404  1
  S  S58  1  0.333486  0.666660  0.389381  1
  S  S59  1  0.417537  0.792191  0.388961  1
  S  S60  1  0.500000  0.917437  0.389000  1
  S  S61  1  0.083507  0.041760  0.389330  1
  S  S62  1  0.166889  0.166501  0.389157  1
  S  S63  1  0.250309  0.291213  0.389115  1
  S  S64  1  0.333487  0.416468  0.389228  1
  S  S65  1  0.416700  0.541591  0.389285  1
  S  S66  1  0.500000  0.666667  0.389277  1
  S  S67  1  0.582463  0.792191  0.388961  1
  S  S68  1  0.665272  0.917738  0.388887  1
  S  S69  1  0.251071  0.042637  0.388957  1
  S  S70  1  0.333767  0.167036  0.389037  1
  S  S71  1  0.416816  0.291832  0.389116  1
  S  S72  1  0.500000  0.416698  0.389186  1
  S  S73  1  0.583300  0.541591  0.389285  1
  S  S74  1  0.666514  0.666660  0.389381  1
  S  S75  1  0.746846  0.792774  0.389159  1
  S  S76  1  0.830701  0.918766  0.389150  1
  S  S77  1  0.417112  0.042437  0.388981  1
  S  S78  1  0.500000  0.167176  0.389046  1
  S  S79  1  0.583184  0.291832  0.389116  1
  S  S80  1  0.666513  0.416468  0.389228  1
  S  S81  1  0.749869  0.541367  0.389404  1
  S  S82  1  0.833833  0.666888  0.390381  1
  S  S83  1  0.910470  0.794849  0.389777  1
  S  S84  1  0.000000  0.916231  0.390333  1
  S  S85  1  0.582888  0.042437  0.388981  1
  S  S86  1  0.666233  0.167036  0.389037  1
  S  S87  1  0.749691  0.291213  0.389115  1
  S  S88  1  0.832930  0.415238  0.389057  1
  S  S89  1  0.915983  0.538493  0.389223  1
  S  S90  1  -0.000000  0.660340  0.389900  1
  S  S91  1  0.748929  0.042637  0.388957  1
  S  S92  1  0.833111  0.166501  0.389157  1
  S  S93  1  0.916533  0.290741  0.389121  1
  S  S94  1  0.000000  0.414782  0.388976  1
  S  S95  1  0.916493  0.041760  0.389330  1
  S  S96  1  0.000000  0.166273  0.389187  1
  S  S97  1  0.089530  0.794849  0.610223  1
  S  S98  1  0.169299  0.918766  0.610850  1
  S  S99  1  0.084017  0.538493  0.610777  1
  S  S100  1  0.166167  0.666888  0.609620  1
  S  S101  1  0.253154  0.792774  0.610841  1
  S  S102  1  0.334728  0.917738  0.611113  1
  S  S103  1  0.083467  0.290741  0.610879  1
  S  S104  1  0.167070  0.415239  0.610943  1
  S  S105  1  0.250131  0.541367  0.610596  1
  S  S106  1  0.333486  0.666660  0.610619  1
  S  S107  1  0.417537  0.792191  0.611038  1
  S  S108  1  0.500000  0.917437  0.611000  1
  S  S109  1  0.083507  0.041760  0.610670  1
  S  S110  1  0.166889  0.166501  0.610844  1
  S  S111  1  0.250309  0.291213  0.610885  1
  S  S112  1  0.333487  0.416469  0.610772  1
  S  S113  1  0.416700  0.541591  0.610715  1
  S  S114  1  0.500000  0.666667  0.610723  1
  S  S115  1  0.582463  0.792191  0.611038  1
  S  S116  1  0.665272  0.917738  0.611113  1
  S  S117  1  0.251071  0.042636  0.611043  1
  S  S118  1  0.333767  0.167036  0.610963  1
  S  S119  1  0.416816  0.291832  0.610884  1
  S  S120  1  0.500000  0.416698  0.610814  1
  S  S121  1  0.583300  0.541591  0.610715  1
  S  S122  1  0.666514  0.666660  0.610619  1
  S  S123  1  0.746846  0.792774  0.610841  1
  S  S124  1  0.830701  0.918766  0.610850  1
  S  S125  1  0.417112  0.042437  0.611019  1
  S  S126  1  0.500000  0.167176  0.610954  1
  S  S127  1  0.583184  0.291832  0.610884  1
  S  S128  1  0.666513  0.416469  0.610772  1
  S  S129  1  0.749869  0.541367  0.610596  1
  S  S130  1  0.833833  0.666888  0.609619  1
  S  S131  1  0.910470  0.794849  0.610223  1
  S  S132  1  -0.000000  0.916231  0.609667  1
  S  S133  1  0.582888  0.042437  0.611019  1
  S  S134  1  0.666233  0.167036  0.610963  1
  S  S135  1  0.749691  0.291213  0.610885  1
  S  S136  1  0.832930  0.415239  0.610943  1
  S  S137  1  0.915983  0.538493  0.610777  1
  S  S138  1  -0.000000  0.660340  0.610101  1
  S  S139  1  0.748929  0.042636  0.611043  1
  S  S140  1  0.833111  0.166501  0.610844  1
  S  S141  1  0.916533  0.290741  0.610879  1
  S  S142  1  -0.000000  0.414782  0.611024  1
  S  S143  1  0.916493  0.041760  0.610670  1
  S  S144  1  -0.000000  0.166273  0.610814  1
