# 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  0.750052  0.500000  1
  W  W2  1  0.084288  0.875895  0.500001  1
  W  W3  1  -0.000000  0.499258  0.500000  1
  W  W4  1  0.083708  0.623801  0.500000  1
  W  W5  1  0.168029  0.750294  0.500000  1
  W  W6  1  0.250694  0.875394  0.500000  1
  W  W7  1  -0.000000  0.249925  0.500000  1
  W  W8  1  0.083418  0.374594  0.500000  1
  W  W9  1  0.167019  0.499339  0.500000  1
  W  W10  1  0.250133  0.624909  0.500000  1
  W  W11  1  0.334021  0.750069  0.500000  1
  W  W12  1  0.416948  0.875210  0.500000  1
  W  W13  1  0.000000  0.000178  0.500000  1
  W  W14  1  0.083422  0.125184  0.500000  1
  W  W15  1  0.166763  0.249944  0.500000  1
  W  W16  1  0.250167  0.374730  0.500000  1
  W  W17  1  0.333488  0.499799  0.500000  1
  W  W18  1  0.416832  0.624908  0.500000  1
  W  W19  1  0.500000  0.750054  0.500000  1
  W  W20  1  0.583052  0.875210  0.500000  1
  W  W21  1  0.167155  0.000589  0.500000  1
  W  W22  1  0.250208  0.125243  0.500000  1
  W  W23  1  0.333448  0.250000  0.500000  1
  W  W24  1  0.416733  0.374917  0.500000  1
  W  W25  1  0.500000  0.499890  0.500000  1
  W  W26  1  0.583168  0.624908  0.500000  1
  W  W27  1  0.665979  0.750069  0.500000  1
  W  W28  1  0.749306  0.875394  0.500000  1
  W  W29  1  0.333675  0.000309  0.500000  1
  W  W30  1  0.416754  0.125146  0.500000  1
  W  W31  1  0.500000  0.250020  0.500000  1
  W  W32  1  0.583267  0.374917  0.500000  1
  W  W33  1  0.666512  0.499799  0.500000  1
  W  W34  1  0.749867  0.624909  0.500000  1
  W  W35  1  0.831971  0.750294  0.500000  1
  W  W36  1  0.915712  0.875894  0.500000  1
  W  W37  1  0.500000  0.000196  0.500000  1
  W  W38  1  0.583246  0.125146  0.500000  1
  W  W39  1  0.666552  0.250000  0.500000  1
  W  W40  1  0.749833  0.374730  0.500000  1
  W  W41  1  0.832981  0.499339  0.500000  1
  W  W42  1  0.916292  0.623801  0.500000  1
  W  W43  1  0.666325  0.000309  0.500000  1
  W  W44  1  0.749792  0.125243  0.500000  1
  W  W45  1  0.833237  0.249944  0.500000  1
  W  W46  1  0.916582  0.374594  0.500000  1
  W  W47  1  0.832845  0.000589  0.500000  1
  W  W48  1  0.916578  0.125184  0.500000  1
  S  S49  1  0.085321  0.792673  0.388958  1
  S  S50  1  0.167521  0.917421  0.389365  1
  S  S51  1  0.083640  0.540621  0.389362  1
  S  S52  1  0.166877  0.666549  0.389724  1
  S  S53  1  0.251115  0.791969  0.389356  1
  S  S54  1  0.333865  0.917022  0.389165  1
  S  S55  1  0.083380  0.291438  0.389146  1
  S  S56  1  0.166853  0.416134  0.389161  1
  S  S57  1  0.250198  0.541415  0.389328  1
  S  S58  1  0.333605  0.666607  0.389333  1
  S  S59  1  0.417046  0.791843  0.389130  1
  S  S60  1  0.500000  0.916914  0.389111  1
  S  S61  1  0.083468  0.041923  0.389327  1
  S  S62  1  0.166768  0.166747  0.389166  1
  S  S63  1  0.250108  0.291518  0.389143  1
  S  S64  1  0.333439  0.416508  0.389181  1
  S  S65  1  0.416740  0.541558  0.389223  1
  S  S66  1  0.500000  0.666635  0.389191  1
  S  S67  1  0.582954  0.791843  0.389130  1
  S  S68  1  0.666135  0.917022  0.389165  1
  S  S69  1  0.250435  0.042078  0.389145  1
  S  S70  1  0.333489  0.166793  0.389133  1
  S  S71  1  0.416718  0.291649  0.389164  1
  S  S72  1  0.500000  0.416586  0.389186  1
  S  S73  1  0.583260  0.541558  0.389223  1
  S  S74  1  0.666395  0.666607  0.389333  1
  S  S75  1  0.748885  0.791969  0.389356  1
  S  S76  1  0.832479  0.917421  0.389365  1
  S  S77  1  0.416834  0.041891  0.389116  1
  S  S78  1  0.500000  0.166761  0.389148  1
  S  S79  1  0.583282  0.291649  0.389164  1
  S  S80  1  0.666561  0.416508  0.389181  1
  S  S81  1  0.749802  0.541415  0.389328  1
  S  S82  1  0.833123  0.666549  0.389724  1
  S  S83  1  0.914679  0.792673  0.388959  1
  S  S84  1  -0.000000  0.916909  0.389709  1
  S  S85  1  0.583166  0.041891  0.389116  1
  S  S86  1  0.666511  0.166793  0.389133  1
  S  S87  1  0.749892  0.291518  0.389143  1
  S  S88  1  0.833147  0.416134  0.389161  1
  S  S89  1  0.916360  0.540621  0.389362  1
  S  S90  1  -0.000000  0.664679  0.388983  1
  S  S91  1  0.749565  0.042078  0.389145  1
  S  S92  1  0.833232  0.166747  0.389167  1
  S  S93  1  0.916620  0.291438  0.389146  1
  S  S94  1  -0.000000  0.416050  0.389187  1
  S  S95  1  0.916532  0.041923  0.389327  1
  S  S96  1  -0.000000  0.166708  0.389198  1
  S  S97  1  0.085321  0.792673  0.611041  1
  S  S98  1  0.167521  0.917421  0.610635  1
  S  S99  1  0.083640  0.540621  0.610638  1
  S  S100  1  0.166877  0.666549  0.610276  1
  S  S101  1  0.251115  0.791969  0.610644  1
  S  S102  1  0.333865  0.917022  0.610835  1
  S  S103  1  0.083380  0.291438  0.610854  1
  S  S104  1  0.166853  0.416134  0.610839  1
  S  S105  1  0.250198  0.541415  0.610672  1
  S  S106  1  0.333605  0.666607  0.610667  1
  S  S107  1  0.417046  0.791843  0.610870  1
  S  S108  1  0.500000  0.916914  0.610889  1
  S  S109  1  0.083468  0.041923  0.610672  1
  S  S110  1  0.166768  0.166747  0.610834  1
  S  S111  1  0.250108  0.291518  0.610857  1
  S  S112  1  0.333439  0.416508  0.610819  1
  S  S113  1  0.416740  0.541558  0.610777  1
  S  S114  1  0.500000  0.666635  0.610809  1
  S  S115  1  0.582954  0.791843  0.610870  1
  S  S116  1  0.666135  0.917022  0.610835  1
  S  S117  1  0.250434  0.042078  0.610855  1
  S  S118  1  0.333489  0.166793  0.610867  1
  S  S119  1  0.416718  0.291649  0.610836  1
  S  S120  1  0.500000  0.416586  0.610815  1
  S  S121  1  0.583260  0.541558  0.610777  1
  S  S122  1  0.666395  0.666607  0.610667  1
  S  S123  1  0.748885  0.791969  0.610644  1
  S  S124  1  0.832479  0.917421  0.610635  1
  S  S125  1  0.416834  0.041891  0.610884  1
  S  S126  1  0.500000  0.166761  0.610853  1
  S  S127  1  0.583282  0.291649  0.610836  1
  S  S128  1  0.666561  0.416508  0.610819  1
  S  S129  1  0.749802  0.541415  0.610672  1
  S  S130  1  0.833123  0.666549  0.610276  1
  S  S131  1  0.914679  0.792673  0.611041  1
  S  S132  1  0.000000  0.916909  0.610290  1
  S  S133  1  0.583166  0.041891  0.610884  1
  S  S134  1  0.666511  0.166793  0.610867  1
  S  S135  1  0.749892  0.291518  0.610857  1
  S  S136  1  0.833147  0.416134  0.610839  1
  S  S137  1  0.916360  0.540621  0.610638  1
  S  S138  1  -0.000000  0.664679  0.611017  1
  S  S139  1  0.749566  0.042078  0.610855  1
  S  S140  1  0.833232  0.166747  0.610834  1
  S  S141  1  0.916620  0.291438  0.610854  1
  S  S142  1  -0.000000  0.416050  0.610813  1
  S  S143  1  0.916532  0.041923  0.610672  1
  S  S144  1  0.000000  0.166708  0.610802  1
