# 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  0.084107  0.875418  0.500000  1
  W  W3  1  -0.000000  0.499475  0.500000  1
  W  W4  1  0.083361  0.624224  0.500000  1
  W  W5  1  0.167459  0.750392  0.500000  1
  W  W6  1  0.250499  0.875281  0.500000  1
  W  W7  1  -0.000000  0.249842  0.500000  1
  W  W8  1  0.083345  0.374727  0.500000  1
  W  W9  1  0.166757  0.499569  0.500000  1
  W  W10  1  0.249955  0.625047  0.500000  1
  W  W11  1  0.333769  0.750191  0.500000  1
  W  W12  1  0.416834  0.875181  0.500000  1
  W  W13  1  -0.000000  -0.000068  0.500000  1
  W  W14  1  0.083357  0.124925  0.500000  1
  W  W15  1  0.166682  0.249880  0.500000  1
  W  W16  1  0.250022  0.374840  0.500000  1
  W  W17  1  0.333317  0.500005  0.500000  1
  W  W18  1  0.416670  0.625080  0.500000  1
  W  W19  1  0.500000  0.750161  0.500000  1
  W  W20  1  0.583166  0.875181  0.500000  1
  W  W21  1  0.167039  0.000266  0.500000  1
  W  W22  1  0.250124  0.125055  0.500000  1
  W  W23  1  0.333363  0.249973  0.500000  1
  W  W24  1  0.416660  0.374999  0.500000  1
  W  W25  1  0.500000  0.500037  0.500000  1
  W  W26  1  0.583330  0.625080  0.500000  1
  W  W27  1  0.666231  0.750191  0.500000  1
  W  W28  1  0.749501  0.875281  0.500000  1
  W  W29  1  0.333533  0.000150  0.500000  1
  W  W30  1  0.416714  0.125049  0.500000  1
  W  W31  1  0.500000  0.250008  0.500000  1
  W  W32  1  0.583340  0.374999  0.500000  1
  W  W33  1  0.666683  0.500005  0.500000  1
  W  W34  1  0.750045  0.625047  0.500000  1
  W  W35  1  0.832541  0.750392  0.500000  1
  W  W36  1  0.915893  0.875418  0.500000  1
  W  W37  1  0.500000  0.000118  0.500000  1
  W  W38  1  0.583286  0.125049  0.500000  1
  W  W39  1  0.666637  0.249973  0.500000  1
  W  W40  1  0.749978  0.374840  0.500000  1
  W  W41  1  0.833243  0.499569  0.500000  1
  W  W42  1  0.916639  0.624224  0.500000  1
  W  W43  1  0.666467  0.000150  0.500000  1
  W  W44  1  0.749876  0.125055  0.500000  1
  W  W45  1  0.833318  0.249880  0.500000  1
  W  W46  1  0.916655  0.374727  0.500000  1
  W  W47  1  0.832961  0.000266  0.500000  1
  W  W48  1  0.916643  0.124925  0.500000  1
  S  S49  1  0.085402  0.792710  0.387893  1
  S  S50  1  0.167227  0.917095  0.389210  1
  S  S51  1  0.083483  0.541028  0.389228  1
  S  S52  1  0.166527  0.666750  0.389598  1
  S  S53  1  0.250699  0.791897  0.389216  1
  S  S54  1  0.333606  0.916849  0.389173  1
  S  S55  1  0.083329  0.291490  0.389243  1
  S  S56  1  0.166701  0.416371  0.389201  1
  S  S57  1  0.249961  0.541668  0.389332  1
  S  S58  1  0.333325  0.666735  0.389323  1
  S  S59  1  0.416877  0.791840  0.389169  1
  S  S60  1  0.500000  0.916818  0.389182  1
  S  S61  1  0.083361  0.041602  0.389309  1
  S  S62  1  0.166679  0.166586  0.389268  1
  S  S63  1  0.250005  0.291563  0.389256  1
  S  S64  1  0.333312  0.416665  0.389296  1
  S  S65  1  0.416650  0.541724  0.389307  1
  S  S66  1  0.500000  0.666753  0.389296  1
  S  S67  1  0.583123  0.791840  0.389169  1
  S  S68  1  0.666394  0.916849  0.389173  1
  S  S69  1  0.250240  0.041822  0.389185  1
  S  S70  1  0.333392  0.166688  0.389240  1
  S  S71  1  0.416669  0.291674  0.389275  1
  S  S72  1  0.500000  0.416694  0.389296  1
  S  S73  1  0.583350  0.541724  0.389307  1
  S  S74  1  0.666675  0.666735  0.389323  1
  S  S75  1  0.749301  0.791897  0.389217  1
  S  S76  1  0.832773  0.917095  0.389210  1
  S  S77  1  0.416741  0.041750  0.389209  1
  S  S78  1  0.500000  0.166692  0.389249  1
  S  S79  1  0.583331  0.291674  0.389275  1
  S  S80  1  0.666688  0.416665  0.389296  1
  S  S81  1  0.750039  0.541668  0.389332  1
  S  S82  1  0.833473  0.666750  0.389598  1
  S  S83  1  0.914598  0.792710  0.387893  1
  S  S84  1  0.000000  0.916518  0.389589  1
  S  S85  1  0.583259  0.041750  0.389209  1
  S  S86  1  0.666608  0.166688  0.389240  1
  S  S87  1  0.749995  0.291563  0.389256  1
  S  S88  1  0.833299  0.416371  0.389201  1
  S  S89  1  0.916517  0.541028  0.389228  1
  S  S90  1  -0.000000  0.664604  0.387905  1
  S  S91  1  0.749760  0.041822  0.389185  1
  S  S92  1  0.833321  0.166586  0.389268  1
  S  S93  1  0.916671  0.291490  0.389243  1
  S  S94  1  -0.000000  0.416332  0.389196  1
  S  S95  1  0.916639  0.041602  0.389309  1
  S  S96  1  -0.000000  0.166548  0.389273  1
  S  S97  1  0.085402  0.792710  0.612107  1
  S  S98  1  0.167227  0.917095  0.610790  1
  S  S99  1  0.083483  0.541028  0.610772  1
  S  S100  1  0.166527  0.666750  0.610402  1
  S  S101  1  0.250699  0.791897  0.610783  1
  S  S102  1  0.333606  0.916849  0.610827  1
  S  S103  1  0.083329  0.291490  0.610757  1
  S  S104  1  0.166701  0.416371  0.610799  1
  S  S105  1  0.249961  0.541668  0.610668  1
  S  S106  1  0.333325  0.666735  0.610677  1
  S  S107  1  0.416877  0.791840  0.610831  1
  S  S108  1  0.500000  0.916818  0.610818  1
  S  S109  1  0.083361  0.041602  0.610691  1
  S  S110  1  0.166679  0.166586  0.610732  1
  S  S111  1  0.250005  0.291563  0.610744  1
  S  S112  1  0.333312  0.416665  0.610704  1
  S  S113  1  0.416650  0.541724  0.610693  1
  S  S114  1  0.500000  0.666753  0.610704  1
  S  S115  1  0.583123  0.791840  0.610831  1
  S  S116  1  0.666394  0.916849  0.610827  1
  S  S117  1  0.250240  0.041822  0.610815  1
  S  S118  1  0.333392  0.166688  0.610760  1
  S  S119  1  0.416669  0.291674  0.610725  1
  S  S120  1  0.500000  0.416694  0.610704  1
  S  S121  1  0.583350  0.541724  0.610693  1
  S  S122  1  0.666675  0.666735  0.610677  1
  S  S123  1  0.749301  0.791897  0.610784  1
  S  S124  1  0.832773  0.917095  0.610790  1
  S  S125  1  0.416741  0.041750  0.610791  1
  S  S126  1  0.500000  0.166692  0.610751  1
  S  S127  1  0.583331  0.291674  0.610725  1
  S  S128  1  0.666688  0.416665  0.610704  1
  S  S129  1  0.750039  0.541668  0.610668  1
  S  S130  1  0.833473  0.666750  0.610402  1
  S  S131  1  0.914598  0.792710  0.612107  1
  S  S132  1  -0.000000  0.916518  0.610411  1
  S  S133  1  0.583259  0.041750  0.610791  1
  S  S134  1  0.666608  0.166688  0.610760  1
  S  S135  1  0.749995  0.291563  0.610744  1
  S  S136  1  0.833299  0.416371  0.610799  1
  S  S137  1  0.916517  0.541028  0.610772  1
  S  S138  1  -0.000000  0.664604  0.612095  1
  S  S139  1  0.749760  0.041822  0.610815  1
  S  S140  1  0.833321  0.166586  0.610732  1
  S  S141  1  0.916671  0.291490  0.610757  1
  S  S142  1  -0.000000  0.416332  0.610804  1
  S  S143  1  0.916639  0.041602  0.610691  1
  S  S144  1  -0.000000  0.166548  0.610727  1
