# generated using pymatgen
data_TaW47S96
_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   TaW47S96
_chemical_formula_sum   'Ta1 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
  Ta  Ta1  1  0.000000  0.750055  0.500000  1
  W  W2  1  0.084164  0.875791  0.500000  1
  W  W3  1  -0.000000  0.499337  0.500000  1
  W  W4  1  0.083679  0.623955  0.500000  1
  W  W5  1  0.167872  0.750256  0.500000  1
  W  W6  1  0.250618  0.875355  0.500000  1
  W  W7  1  0.000000  0.249874  0.500000  1
  W  W8  1  0.083399  0.374615  0.500000  1
  W  W9  1  0.166915  0.499414  0.500000  1
  W  W10  1  0.250114  0.624935  0.500000  1
  W  W11  1  0.333930  0.750117  0.500000  1
  W  W12  1  0.416920  0.875207  0.500000  1
  W  W13  1  -0.000000  0.000140  0.500000  1
  W  W14  1  0.083403  0.125105  0.500000  1
  W  W15  1  0.166739  0.249912  0.500000  1
  W  W16  1  0.250125  0.374760  0.500000  1
  W  W17  1  0.333444  0.499862  0.500000  1
  W  W18  1  0.416787  0.624962  0.500000  1
  W  W19  1  0.500000  0.750095  0.500000  1
  W  W20  1  0.583080  0.875207  0.500000  1
  W  W21  1  0.167121  0.000471  0.500000  1
  W  W22  1  0.250187  0.125182  0.500000  1
  W  W23  1  0.333422  0.249994  0.500000  1
  W  W24  1  0.416712  0.374951  0.500000  1
  W  W25  1  0.500000  0.499947  0.500000  1
  W  W26  1  0.583213  0.624962  0.500000  1
  W  W27  1  0.666070  0.750117  0.500000  1
  W  W28  1  0.749382  0.875355  0.500000  1
  W  W29  1  0.333638  0.000269  0.500000  1
  W  W30  1  0.416744  0.125121  0.500000  1
  W  W31  1  0.500000  0.250025  0.500000  1
  W  W32  1  0.583288  0.374951  0.500000  1
  W  W33  1  0.666556  0.499862  0.500000  1
  W  W34  1  0.749886  0.624935  0.500000  1
  W  W35  1  0.832128  0.750256  0.500000  1
  W  W36  1  0.915836  0.875791  0.500000  1
  W  W37  1  0.500000  0.000180  0.500000  1
  W  W38  1  0.583256  0.125121  0.500000  1
  W  W39  1  0.666578  0.249994  0.500000  1
  W  W40  1  0.749875  0.374760  0.500000  1
  W  W41  1  0.833085  0.499414  0.500000  1
  W  W42  1  0.916321  0.623955  0.500000  1
  W  W43  1  0.666362  0.000269  0.500000  1
  W  W44  1  0.749813  0.125182  0.500000  1
  W  W45  1  0.833261  0.249912  0.500000  1
  W  W46  1  0.916601  0.374615  0.500000  1
  W  W47  1  0.832879  0.000471  0.500000  1
  W  W48  1  0.916597  0.125105  0.500000  1
  S  S49  1  0.085236  0.792629  0.388761  1
  S  S50  1  0.167404  0.917298  0.389326  1
  S  S51  1  0.083585  0.540771  0.389335  1
  S  S52  1  0.166828  0.666585  0.389674  1
  S  S53  1  0.250961  0.791939  0.389323  1
  S  S54  1  0.333787  0.916974  0.389174  1
  S  S55  1  0.083365  0.291438  0.389186  1
  S  S56  1  0.166805  0.416200  0.389182  1
  S  S57  1  0.250115  0.541478  0.389329  1
  S  S58  1  0.333531  0.666663  0.389329  1
  S  S59  1  0.416990  0.791850  0.389145  1
  S  S60  1  0.500000  0.916893  0.389145  1
  S  S61  1  0.083456  0.041823  0.389317  1
  S  S62  1  0.166741  0.166688  0.389209  1
  S  S63  1  0.250074  0.291524  0.389190  1
  S  S64  1  0.333399  0.416559  0.389232  1
  S  S65  1  0.416713  0.541615  0.389252  1
  S  S66  1  0.500000  0.666678  0.389235  1
  S  S67  1  0.583010  0.791850  0.389145  1
  S  S68  1  0.666213  0.916974  0.389174  1
  S  S69  1  0.250373  0.041992  0.389169  1
  S  S70  1  0.333463  0.166764  0.389178  1
  S  S71  1  0.416703  0.291666  0.389216  1
  S  S72  1  0.500000  0.416632  0.389235  1
  S  S73  1  0.583287  0.541615  0.389252  1
  S  S74  1  0.666469  0.666663  0.389329  1
  S  S75  1  0.749039  0.791939  0.389323  1
  S  S76  1  0.832596  0.917298  0.389326  1
  S  S77  1  0.416804  0.041854  0.389154  1
  S  S78  1  0.500000  0.166748  0.389191  1
  S  S79  1  0.583297  0.291666  0.389216  1
  S  S80  1  0.666601  0.416559  0.389232  1
  S  S81  1  0.749885  0.541478  0.389329  1
  S  S82  1  0.833172  0.666585  0.389674  1
  S  S83  1  0.914764  0.792629  0.388761  1
  S  S84  1  0.000000  0.916851  0.389655  1
  S  S85  1  0.583196  0.041854  0.389154  1
  S  S86  1  0.666537  0.166764  0.389178  1
  S  S87  1  0.749926  0.291524  0.389190  1
  S  S88  1  0.833195  0.416200  0.389182  1
  S  S89  1  0.916415  0.540771  0.389335  1
  S  S90  1  0.000000  0.664766  0.388797  1
  S  S91  1  0.749627  0.041992  0.389169  1
  S  S92  1  0.833259  0.166688  0.389209  1
  S  S93  1  0.916635  0.291438  0.389186  1
  S  S94  1  -0.000000  0.416123  0.389201  1
  S  S95  1  0.916544  0.041823  0.389317  1
  S  S96  1  -0.000000  0.166646  0.389221  1
  S  S97  1  0.085236  0.792629  0.611239  1
  S  S98  1  0.167404  0.917298  0.610674  1
  S  S99  1  0.083585  0.540771  0.610665  1
  S  S100  1  0.166828  0.666585  0.610326  1
  S  S101  1  0.250961  0.791939  0.610677  1
  S  S102  1  0.333787  0.916974  0.610826  1
  S  S103  1  0.083365  0.291438  0.610814  1
  S  S104  1  0.166805  0.416200  0.610818  1
  S  S105  1  0.250115  0.541478  0.610671  1
  S  S106  1  0.333531  0.666663  0.610671  1
  S  S107  1  0.416990  0.791850  0.610855  1
  S  S108  1  0.500000  0.916893  0.610855  1
  S  S109  1  0.083456  0.041823  0.610683  1
  S  S110  1  0.166741  0.166688  0.610792  1
  S  S111  1  0.250074  0.291524  0.610810  1
  S  S112  1  0.333399  0.416559  0.610768  1
  S  S113  1  0.416713  0.541615  0.610748  1
  S  S114  1  0.500000  0.666678  0.610765  1
  S  S115  1  0.583010  0.791850  0.610855  1
  S  S116  1  0.666213  0.916974  0.610826  1
  S  S117  1  0.250373  0.041992  0.610831  1
  S  S118  1  0.333463  0.166764  0.610822  1
  S  S119  1  0.416703  0.291666  0.610784  1
  S  S120  1  0.500000  0.416632  0.610765  1
  S  S121  1  0.583287  0.541615  0.610748  1
  S  S122  1  0.666469  0.666663  0.610671  1
  S  S123  1  0.749039  0.791939  0.610677  1
  S  S124  1  0.832596  0.917298  0.610674  1
  S  S125  1  0.416804  0.041854  0.610846  1
  S  S126  1  0.500000  0.166748  0.610809  1
  S  S127  1  0.583297  0.291666  0.610784  1
  S  S128  1  0.666601  0.416559  0.610768  1
  S  S129  1  0.749885  0.541478  0.610671  1
  S  S130  1  0.833172  0.666585  0.610326  1
  S  S131  1  0.914764  0.792629  0.611239  1
  S  S132  1  -0.000000  0.916851  0.610345  1
  S  S133  1  0.583196  0.041854  0.610846  1
  S  S134  1  0.666537  0.166764  0.610822  1
  S  S135  1  0.749926  0.291524  0.610810  1
  S  S136  1  0.833195  0.416200  0.610818  1
  S  S137  1  0.916415  0.540771  0.610665  1
  S  S138  1  -0.000000  0.664766  0.611203  1
  S  S139  1  0.749627  0.041992  0.610831  1
  S  S140  1  0.833259  0.166688  0.610792  1
  S  S141  1  0.916635  0.291438  0.610814  1
  S  S142  1  0.000000  0.416123  0.610799  1
  S  S143  1  0.916544  0.041823  0.610683  1
  S  S144  1  0.000000  0.166646  0.610779  1
