# 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  0.750012  0.500000  1
  W  W2  1  0.084060  0.875343  0.500000  1
  W  W3  1  0.000000  0.499592  0.500000  1
  W  W4  1  0.083320  0.624300  0.500000  1
  W  W5  1  0.167379  0.750378  0.500000  1
  W  W6  1  0.250414  0.875201  0.500000  1
  W  W7  1  -0.000000  0.249898  0.500000  1
  W  W8  1  0.083335  0.374837  0.500000  1
  W  W9  1  0.166716  0.499669  0.500000  1
  W  W10  1  0.249902  0.625080  0.500000  1
  W  W11  1  0.333693  0.750147  0.500000  1
  W  W12  1  0.416791  0.875092  0.500000  1
  W  W13  1  -0.000000  -0.000125  0.500000  1
  W  W14  1  0.083338  0.124904  0.500000  1
  W  W15  1  0.166656  0.249924  0.500000  1
  W  W16  1  0.249984  0.374919  0.500000  1
  W  W17  1  0.333283  0.500060  0.500000  1
  W  W18  1  0.416638  0.625089  0.500000  1
  W  W19  1  0.500000  0.750118  0.500000  1
  W  W20  1  0.583209  0.875092  0.500000  1
  W  W21  1  0.166981  0.000188  0.500000  1
  W  W22  1  0.250077  0.125009  0.500000  1
  W  W23  1  0.333335  0.249992  0.500000  1
  W  W24  1  0.416644  0.375035  0.500000  1
  W  W25  1  0.500000  0.500080  0.500000  1
  W  W26  1  0.583362  0.625089  0.500000  1
  W  W27  1  0.666307  0.750147  0.500000  1
  W  W28  1  0.749586  0.875201  0.500000  1
  W  W29  1  0.333464  0.000068  0.500000  1
  W  W30  1  0.416694  0.124999  0.500000  1
  W  W31  1  0.500000  0.250010  0.500000  1
  W  W32  1  0.583356  0.375035  0.500000  1
  W  W33  1  0.666717  0.500060  0.500000  1
  W  W34  1  0.750098  0.625080  0.500000  1
  W  W35  1  0.832621  0.750378  0.500000  1
  W  W36  1  0.915940  0.875343  0.500000  1
  W  W37  1  0.500000  0.000023  0.500000  1
  W  W38  1  0.583306  0.124999  0.500000  1
  W  W39  1  0.666665  0.249992  0.500000  1
  W  W40  1  0.750016  0.374919  0.500000  1
  W  W41  1  0.833284  0.499669  0.500000  1
  W  W42  1  0.916680  0.624300  0.500000  1
  W  W43  1  0.666536  0.000068  0.500000  1
  W  W44  1  0.749923  0.125009  0.500000  1
  W  W45  1  0.833344  0.249924  0.500000  1
  W  W46  1  0.916665  0.374837  0.500000  1
  W  W47  1  0.833019  0.000188  0.500000  1
  W  W48  1  0.916662  0.124904  0.500000  1
  S  S49  1  0.085347  0.792672  0.387954  1
  S  S50  1  0.167170  0.917030  0.389310  1
  S  S51  1  0.083466  0.541117  0.389315  1
  S  S52  1  0.166489  0.666765  0.389678  1
  S  S53  1  0.250632  0.791851  0.389311  1
  S  S54  1  0.333544  0.916773  0.389310  1
  S  S55  1  0.083315  0.291558  0.389408  1
  S  S56  1  0.166688  0.416459  0.389345  1
  S  S57  1  0.249935  0.541718  0.389448  1
  S  S58  1  0.333283  0.666720  0.389431  1
  S  S59  1  0.416847  0.791774  0.389300  1
  S  S60  1  0.500000  0.916740  0.389337  1
  S  S61  1  0.083336  0.041572  0.389439  1
  S  S62  1  0.166661  0.166593  0.389433  1
  S  S63  1  0.249985  0.291617  0.389428  1
  S  S64  1  0.333290  0.416703  0.389452  1
  S  S65  1  0.416642  0.541736  0.389452  1
  S  S66  1  0.500000  0.666733  0.389424  1
  S  S67  1  0.583153  0.791774  0.389300  1
  S  S68  1  0.666456  0.916773  0.389310  1
  S  S69  1  0.250186  0.041776  0.389330  1
  S  S70  1  0.333360  0.166670  0.389425  1
  S  S71  1  0.416666  0.291683  0.389459  1
  S  S72  1  0.500000  0.416725  0.389473  1
  S  S73  1  0.583358  0.541736  0.389452  1
  S  S74  1  0.666717  0.666720  0.389431  1
  S  S75  1  0.749368  0.791851  0.389311  1
  S  S76  1  0.832830  0.917030  0.389310  1
  S  S77  1  0.416725  0.041683  0.389386  1
  S  S78  1  0.500000  0.166673  0.389431  1
  S  S79  1  0.583334  0.291683  0.389459  1
  S  S80  1  0.666710  0.416703  0.389452  1
  S  S81  1  0.750065  0.541718  0.389448  1
  S  S82  1  0.833511  0.666765  0.389678  1
  S  S83  1  0.914653  0.792672  0.387954  1
  S  S84  1  0.000000  0.916477  0.389683  1
  S  S85  1  0.583275  0.041683  0.389386  1
  S  S86  1  0.666640  0.166670  0.389425  1
  S  S87  1  0.750015  0.291617  0.389428  1
  S  S88  1  0.833312  0.416459  0.389345  1
  S  S89  1  0.916534  0.541117  0.389315  1
  S  S90  1  0.000000  0.664674  0.387968  1
  S  S91  1  0.749814  0.041776  0.389330  1
  S  S92  1  0.833339  0.166593  0.389433  1
  S  S93  1  0.916685  0.291558  0.389408  1
  S  S94  1  -0.000000  0.416444  0.389336  1
  S  S95  1  0.916664  0.041572  0.389439  1
  S  S96  1  0.000000  0.166573  0.389437  1
  S  S97  1  0.085347  0.792672  0.612046  1
  S  S98  1  0.167170  0.917030  0.610690  1
  S  S99  1  0.083466  0.541117  0.610685  1
  S  S100  1  0.166489  0.666765  0.610322  1
  S  S101  1  0.250632  0.791851  0.610689  1
  S  S102  1  0.333544  0.916773  0.610690  1
  S  S103  1  0.083315  0.291558  0.610592  1
  S  S104  1  0.166688  0.416459  0.610655  1
  S  S105  1  0.249935  0.541718  0.610552  1
  S  S106  1  0.333283  0.666720  0.610569  1
  S  S107  1  0.416847  0.791774  0.610700  1
  S  S108  1  0.500000  0.916740  0.610663  1
  S  S109  1  0.083336  0.041572  0.610561  1
  S  S110  1  0.166661  0.166593  0.610567  1
  S  S111  1  0.249985  0.291617  0.610572  1
  S  S112  1  0.333290  0.416703  0.610548  1
  S  S113  1  0.416642  0.541736  0.610548  1
  S  S114  1  0.500000  0.666733  0.610576  1
  S  S115  1  0.583153  0.791774  0.610700  1
  S  S116  1  0.666456  0.916773  0.610690  1
  S  S117  1  0.250186  0.041776  0.610670  1
  S  S118  1  0.333360  0.166670  0.610575  1
  S  S119  1  0.416666  0.291683  0.610541  1
  S  S120  1  0.500000  0.416725  0.610527  1
  S  S121  1  0.583358  0.541736  0.610548  1
  S  S122  1  0.666717  0.666720  0.610569  1
  S  S123  1  0.749368  0.791851  0.610689  1
  S  S124  1  0.832830  0.917030  0.610690  1
  S  S125  1  0.416725  0.041683  0.610614  1
  S  S126  1  0.500000  0.166673  0.610569  1
  S  S127  1  0.583334  0.291683  0.610541  1
  S  S128  1  0.666710  0.416703  0.610548  1
  S  S129  1  0.750065  0.541718  0.610552  1
  S  S130  1  0.833511  0.666765  0.610322  1
  S  S131  1  0.914653  0.792672  0.612046  1
  S  S132  1  -0.000000  0.916477  0.610317  1
  S  S133  1  0.583275  0.041683  0.610614  1
  S  S134  1  0.666640  0.166670  0.610575  1
  S  S135  1  0.750015  0.291617  0.610572  1
  S  S136  1  0.833312  0.416459  0.610655  1
  S  S137  1  0.916534  0.541117  0.610685  1
  S  S138  1  0.000000  0.664674  0.612032  1
  S  S139  1  0.749814  0.041776  0.610670  1
  S  S140  1  0.833339  0.166593  0.610567  1
  S  S141  1  0.916685  0.291558  0.610592  1
  S  S142  1  -0.000000  0.416444  0.610664  1
  S  S143  1  0.916664  0.041572  0.610561  1
  S  S144  1  -0.000000  0.166573  0.610563  1
