# generated using pymatgen
data_NbW47S96
_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   NbW47S96
_chemical_formula_sum   'Nb1 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
  Nb  Nb1  1  -0.000000  0.750041  0.500000  1
  W  W2  1  0.084457  0.875757  0.500000  1
  W  W3  1  -0.000000  0.499134  0.500000  1
  W  W4  1  0.083486  0.623741  0.500000  1
  W  W5  1  0.167965  0.750483  0.500000  1
  W  W6  1  0.250816  0.875457  0.500000  1
  W  W7  1  -0.000000  0.249894  0.500000  1
  W  W8  1  0.083429  0.374545  0.500000  1
  W  W9  1  0.167028  0.499282  0.500000  1
  W  W10  1  0.250074  0.624936  0.500000  1
  W  W11  1  0.334073  0.750092  0.500000  1
  W  W12  1  0.416984  0.875235  0.500000  1
  W  W13  1  0.000000  0.000119  0.500000  1
  W  W14  1  0.083413  0.125147  0.500000  1
  W  W15  1  0.166761  0.249919  0.500000  1
  W  W16  1  0.250183  0.374710  0.500000  1
  W  W17  1  0.333466  0.499826  0.500000  1
  W  W18  1  0.416801  0.624915  0.500000  1
  W  W19  1  0.500000  0.750054  0.500000  1
  W  W20  1  0.583016  0.875235  0.500000  1
  W  W21  1  0.167202  0.000625  0.500000  1
  W  W22  1  0.250221  0.125261  0.500000  1
  W  W23  1  0.333454  0.250003  0.500000  1
  W  W24  1  0.416729  0.374928  0.500000  1
  W  W25  1  0.500000  0.499900  0.500000  1
  W  W26  1  0.583199  0.624915  0.500000  1
  W  W27  1  0.665927  0.750092  0.500000  1
  W  W28  1  0.749184  0.875457  0.500000  1
  W  W29  1  0.333707  0.000340  0.500000  1
  W  W30  1  0.416761  0.125163  0.500000  1
  W  W31  1  0.500000  0.250032  0.500000  1
  W  W32  1  0.583271  0.374928  0.500000  1
  W  W33  1  0.666534  0.499826  0.500000  1
  W  W34  1  0.749926  0.624936  0.500000  1
  W  W35  1  0.832035  0.750483  0.500000  1
  W  W36  1  0.915543  0.875757  0.500000  1
  W  W37  1  0.500000  0.000222  0.500000  1
  W  W38  1  0.583239  0.125163  0.500000  1
  W  W39  1  0.666546  0.250003  0.500000  1
  W  W40  1  0.749817  0.374710  0.500000  1
  W  W41  1  0.832972  0.499282  0.500000  1
  W  W42  1  0.916514  0.623741  0.500000  1
  W  W43  1  0.666293  0.000340  0.500000  1
  W  W44  1  0.749779  0.125261  0.500000  1
  W  W45  1  0.833239  0.249919  0.500000  1
  W  W46  1  0.916571  0.374545  0.500000  1
  W  W47  1  0.832798  0.000625  0.500000  1
  W  W48  1  0.916587  0.125147  0.500000  1
  S  S49  1  0.085765  0.792897  0.388649  1
  S  S50  1  0.167618  0.917460  0.389369  1
  S  S51  1  0.083627  0.540516  0.389372  1
  S  S52  1  0.166716  0.666625  0.389826  1
  S  S53  1  0.251200  0.792023  0.389359  1
  S  S54  1  0.333934  0.917066  0.389136  1
  S  S55  1  0.083384  0.291402  0.389138  1
  S  S56  1  0.166865  0.416097  0.389157  1
  S  S57  1  0.250155  0.541454  0.389333  1
  S  S58  1  0.333547  0.666620  0.389338  1
  S  S59  1  0.417071  0.791858  0.389128  1
  S  S60  1  0.500000  0.916944  0.389088  1
  S  S61  1  0.083448  0.041874  0.389323  1
  S  S62  1  0.166755  0.166725  0.389168  1
  S  S63  1  0.250110  0.291502  0.389141  1
  S  S64  1  0.333435  0.416525  0.389186  1
  S  S65  1  0.416730  0.541568  0.389228  1
  S  S66  1  0.500000  0.666626  0.389201  1
  S  S67  1  0.582929  0.791858  0.389128  1
  S  S68  1  0.666066  0.917066  0.389136  1
  S  S69  1  0.250459  0.042102  0.389141  1
  S  S70  1  0.333496  0.166802  0.389124  1
  S  S71  1  0.416719  0.291659  0.389160  1
  S  S72  1  0.500000  0.416592  0.389186  1
  S  S73  1  0.583270  0.541568  0.389228  1
  S  S74  1  0.666453  0.666620  0.389338  1
  S  S75  1  0.748800  0.792023  0.389359  1
  S  S76  1  0.832382  0.917460  0.389369  1
  S  S77  1  0.416850  0.041917  0.389102  1
  S  S78  1  0.500000  0.166775  0.389139  1
  S  S79  1  0.583281  0.291659  0.389160  1
  S  S80  1  0.666565  0.416525  0.389186  1
  S  S81  1  0.749845  0.541454  0.389333  1
  S  S82  1  0.833284  0.666625  0.389826  1
  S  S83  1  0.914235  0.792897  0.388649  1
  S  S84  1  -0.000000  0.916756  0.389814  1
  S  S85  1  0.583150  0.041917  0.389102  1
  S  S86  1  0.666504  0.166802  0.389124  1
  S  S87  1  0.749890  0.291502  0.389141  1
  S  S88  1  0.833135  0.416097  0.389156  1
  S  S89  1  0.916373  0.540516  0.389372  1
  S  S90  1  -0.000000  0.664232  0.388683  1
  S  S91  1  0.749541  0.042102  0.389142  1
  S  S92  1  0.833245  0.166725  0.389168  1
  S  S93  1  0.916616  0.291402  0.389138  1
  S  S94  1  0.000000  0.415964  0.389161  1
  S  S95  1  0.916552  0.041874  0.389323  1
  S  S96  1  -0.000000  0.166681  0.389196  1
  S  S97  1  0.085765  0.792897  0.611351  1
  S  S98  1  0.167618  0.917460  0.610631  1
  S  S99  1  0.083627  0.540516  0.610628  1
  S  S100  1  0.166716  0.666625  0.610174  1
  S  S101  1  0.251200  0.792023  0.610641  1
  S  S102  1  0.333934  0.917066  0.610864  1
  S  S103  1  0.083384  0.291402  0.610862  1
  S  S104  1  0.166865  0.416097  0.610844  1
  S  S105  1  0.250155  0.541454  0.610667  1
  S  S106  1  0.333547  0.666620  0.610662  1
  S  S107  1  0.417071  0.791858  0.610872  1
  S  S108  1  0.500000  0.916944  0.610912  1
  S  S109  1  0.083448  0.041874  0.610677  1
  S  S110  1  0.166755  0.166725  0.610832  1
  S  S111  1  0.250110  0.291502  0.610859  1
  S  S112  1  0.333435  0.416525  0.610814  1
  S  S113  1  0.416730  0.541568  0.610772  1
  S  S114  1  0.500000  0.666626  0.610799  1
  S  S115  1  0.582929  0.791858  0.610872  1
  S  S116  1  0.666066  0.917066  0.610864  1
  S  S117  1  0.250459  0.042102  0.610858  1
  S  S118  1  0.333496  0.166802  0.610876  1
  S  S119  1  0.416719  0.291659  0.610840  1
  S  S120  1  0.500000  0.416592  0.610814  1
  S  S121  1  0.583270  0.541568  0.610772  1
  S  S122  1  0.666453  0.666620  0.610662  1
  S  S123  1  0.748800  0.792023  0.610641  1
  S  S124  1  0.832382  0.917460  0.610631  1
  S  S125  1  0.416850  0.041917  0.610898  1
  S  S126  1  0.500000  0.166775  0.610861  1
  S  S127  1  0.583281  0.291659  0.610840  1
  S  S128  1  0.666565  0.416525  0.610814  1
  S  S129  1  0.749845  0.541454  0.610667  1
  S  S130  1  0.833283  0.666625  0.610175  1
  S  S131  1  0.914235  0.792897  0.611351  1
  S  S132  1  0.000000  0.916756  0.610186  1
  S  S133  1  0.583150  0.041917  0.610898  1
  S  S134  1  0.666504  0.166802  0.610876  1
  S  S135  1  0.749890  0.291502  0.610859  1
  S  S136  1  0.833135  0.416097  0.610843  1
  S  S137  1  0.916373  0.540516  0.610628  1
  S  S138  1  0.000000  0.664232  0.611317  1
  S  S139  1  0.749541  0.042102  0.610858  1
  S  S140  1  0.833245  0.166725  0.610832  1
  S  S141  1  0.916616  0.291402  0.610862  1
  S  S142  1  -0.000000  0.415964  0.610839  1
  S  S143  1  0.916552  0.041874  0.610677  1
  S  S144  1  0.000000  0.166681  0.610804  1
