# 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  0.750010  0.500000  1
  W  W2  1  0.083885  0.875554  0.500000  1
  W  W3  1  -0.000000  0.499609  0.500000  1
  W  W4  1  0.083605  0.624321  0.500000  1
  W  W5  1  0.167483  0.750165  0.500000  1
  W  W6  1  0.250362  0.875209  0.500000  1
  W  W7  1  -0.000000  0.249859  0.500000  1
  W  W8  1  0.083336  0.374768  0.500000  1
  W  W9  1  0.166703  0.499627  0.500000  1
  W  W10  1  0.250046  0.625000  0.500000  1
  W  W11  1  0.333692  0.750202  0.500000  1
  W  W12  1  0.416802  0.875166  0.500000  1
  W  W13  1  0.000000  0.000023  0.500000  1
  W  W14  1  0.083371  0.124947  0.500000  1
  W  W15  1  0.166681  0.249892  0.500000  1
  W  W16  1  0.250008  0.374861  0.500000  1
  W  W17  1  0.333328  0.499984  0.500000  1
  W  W18  1  0.416692  0.625082  0.500000  1
  W  W19  1  0.500000  0.750161  0.500000  1
  W  W20  1  0.583198  0.875166  0.500000  1
  W  W21  1  0.167013  0.000199  0.500000  1
  W  W22  1  0.250110  0.125036  0.500000  1
  W  W23  1  0.333357  0.249973  0.500000  1
  W  W24  1  0.416661  0.374993  0.500000  1
  W  W25  1  0.500000  0.500036  0.500000  1
  W  W26  1  0.583308  0.625082  0.500000  1
  W  W27  1  0.666308  0.750202  0.500000  1
  W  W28  1  0.749638  0.875209  0.500000  1
  W  W29  1  0.333502  0.000122  0.500000  1
  W  W30  1  0.416708  0.125039  0.500000  1
  W  W31  1  0.500000  0.250004  0.500000  1
  W  W32  1  0.583339  0.374993  0.500000  1
  W  W33  1  0.666672  0.499984  0.500000  1
  W  W34  1  0.749954  0.625000  0.500000  1
  W  W35  1  0.832518  0.750165  0.500000  1
  W  W36  1  0.916115  0.875554  0.500000  1
  W  W37  1  0.500000  0.000104  0.500000  1
  W  W38  1  0.583292  0.125039  0.500000  1
  W  W39  1  0.666643  0.249973  0.500000  1
  W  W40  1  0.749992  0.374861  0.500000  1
  W  W41  1  0.833297  0.499627  0.500000  1
  W  W42  1  0.916395  0.624321  0.500000  1
  W  W43  1  0.666498  0.000122  0.500000  1
  W  W44  1  0.749890  0.125036  0.500000  1
  W  W45  1  0.833319  0.249892  0.500000  1
  W  W46  1  0.916664  0.374768  0.500000  1
  W  W47  1  0.832987  0.000199  0.500000  1
  W  W48  1  0.916629  0.124947  0.500000  1
  S  S49  1  0.084926  0.792476  0.388174  1
  S  S50  1  0.167099  0.917016  0.389173  1
  S  S51  1  0.083471  0.541163  0.389189  1
  S  S52  1  0.166706  0.666661  0.389475  1
  S  S53  1  0.250557  0.791838  0.389177  1
  S  S54  1  0.333527  0.916806  0.389207  1
  S  S55  1  0.083324  0.291513  0.389248  1
  S  S56  1  0.166682  0.416417  0.389210  1
  S  S57  1  0.249978  0.541626  0.389324  1
  S  S58  1  0.333373  0.666743  0.389313  1
  S  S59  1  0.416836  0.791830  0.389181  1
  S  S60  1  0.500000  0.916802  0.389197  1
  S  S61  1  0.083393  0.041638  0.389303  1
  S  S62  1  0.166689  0.166596  0.389266  1
  S  S63  1  0.250001  0.291576  0.389260  1
  S  S64  1  0.333313  0.416653  0.389292  1
  S  S65  1  0.416654  0.541721  0.389306  1
  S  S66  1  0.500000  0.666764  0.389289  1
  S  S67  1  0.583164  0.791830  0.389181  1
  S  S68  1  0.666474  0.916806  0.389207  1
  S  S69  1  0.250207  0.041785  0.389193  1
  S  S70  1  0.333383  0.166679  0.389245  1
  S  S71  1  0.416668  0.291669  0.389275  1
  S  S72  1  0.500000  0.416692  0.389297  1
  S  S73  1  0.583346  0.541721  0.389306  1
  S  S74  1  0.666627  0.666743  0.389313  1
  S  S75  1  0.749443  0.791838  0.389177  1
  S  S76  1  0.832901  0.917016  0.389174  1
  S  S77  1  0.416727  0.041734  0.389219  1
  S  S78  1  0.500000  0.166686  0.389252  1
  S  S79  1  0.583332  0.291669  0.389275  1
  S  S80  1  0.666687  0.416653  0.389292  1
  S  S81  1  0.750022  0.541626  0.389324  1
  S  S82  1  0.833294  0.666661  0.389475  1
  S  S83  1  0.915074  0.792476  0.388174  1
  S  S84  1  -0.000000  0.916694  0.389465  1
  S  S85  1  0.583273  0.041734  0.389219  1
  S  S86  1  0.666617  0.166679  0.389246  1
  S  S87  1  0.749999  0.291576  0.389260  1
  S  S88  1  0.833318  0.416417  0.389210  1
  S  S89  1  0.916529  0.541163  0.389189  1
  S  S90  1  -0.000000  0.665077  0.388177  1
  S  S91  1  0.749793  0.041785  0.389193  1
  S  S92  1  0.833311  0.166596  0.389266  1
  S  S93  1  0.916676  0.291513  0.389248  1
  S  S94  1  -0.000000  0.416418  0.389235  1
  S  S95  1  0.916607  0.041638  0.389303  1
  S  S96  1  0.000000  0.166560  0.389274  1
  S  S97  1  0.084926  0.792476  0.611826  1
  S  S98  1  0.167099  0.917016  0.610827  1
  S  S99  1  0.083471  0.541163  0.610811  1
  S  S100  1  0.166706  0.666661  0.610525  1
  S  S101  1  0.250557  0.791838  0.610823  1
  S  S102  1  0.333527  0.916806  0.610793  1
  S  S103  1  0.083324  0.291513  0.610752  1
  S  S104  1  0.166682  0.416417  0.610790  1
  S  S105  1  0.249978  0.541626  0.610676  1
  S  S106  1  0.333373  0.666743  0.610687  1
  S  S107  1  0.416836  0.791830  0.610819  1
  S  S108  1  0.500000  0.916802  0.610803  1
  S  S109  1  0.083393  0.041638  0.610697  1
  S  S110  1  0.166689  0.166596  0.610734  1
  S  S111  1  0.250001  0.291576  0.610740  1
  S  S112  1  0.333313  0.416653  0.610708  1
  S  S113  1  0.416654  0.541721  0.610694  1
  S  S114  1  0.500000  0.666764  0.610711  1
  S  S115  1  0.583164  0.791830  0.610819  1
  S  S116  1  0.666474  0.916806  0.610793  1
  S  S117  1  0.250207  0.041785  0.610807  1
  S  S118  1  0.333383  0.166679  0.610754  1
  S  S119  1  0.416668  0.291669  0.610725  1
  S  S120  1  0.500000  0.416692  0.610703  1
  S  S121  1  0.583346  0.541721  0.610694  1
  S  S122  1  0.666627  0.666743  0.610687  1
  S  S123  1  0.749443  0.791838  0.610823  1
  S  S124  1  0.832901  0.917016  0.610827  1
  S  S125  1  0.416727  0.041734  0.610781  1
  S  S126  1  0.500000  0.166686  0.610748  1
  S  S127  1  0.583332  0.291669  0.610725  1
  S  S128  1  0.666687  0.416653  0.610708  1
  S  S129  1  0.750022  0.541626  0.610676  1
  S  S130  1  0.833294  0.666661  0.610525  1
  S  S131  1  0.915074  0.792476  0.611826  1
  S  S132  1  0.000000  0.916694  0.610535  1
  S  S133  1  0.583273  0.041734  0.610781  1
  S  S134  1  0.666617  0.166679  0.610754  1
  S  S135  1  0.749999  0.291575  0.610740  1
  S  S136  1  0.833318  0.416417  0.610790  1
  S  S137  1  0.916529  0.541163  0.610811  1
  S  S138  1  0.000000  0.665077  0.611823  1
  S  S139  1  0.749793  0.041785  0.610807  1
  S  S140  1  0.833311  0.166596  0.610734  1
  S  S141  1  0.916676  0.291513  0.610752  1
  S  S142  1  -0.000000  0.416418  0.610765  1
  S  S143  1  0.916607  0.041638  0.610697  1
  S  S144  1  -0.000000  0.166560  0.610726  1
