# generated using pymatgen
data_TeW47S96
_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   TeW47S96
_chemical_formula_sum   'Te1 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
  Te  Te1  1  -0.000000  0.745007  0.499999  1
  W  W2  1  0.088415  0.878536  0.500004  1
  W  W3  1  0.000000  0.497117  0.499989  1
  W  W4  1  0.085415  0.619726  0.499992  1
  W  W5  1  0.171916  0.751128  0.499999  1
  W  W6  1  0.252609  0.876536  0.500007  1
  W  W7  1  0.000000  0.249403  0.499995  1
  W  W8  1  0.083705  0.373524  0.499993  1
  W  W9  1  0.167608  0.497735  0.499991  1
  W  W10  1  0.250502  0.624651  0.499994  1
  W  W11  1  0.335336  0.750505  0.500002  1
  W  W12  1  0.417564  0.875782  0.500009  1
  W  W13  1  -0.000000  0.000287  0.500006  1
  W  W14  1  0.083541  0.125151  0.500005  1
  W  W15  1  0.166976  0.249611  0.499998  1
  W  W16  1  0.250582  0.374209  0.499995  1
  W  W17  1  0.333728  0.499671  0.499993  1
  W  W18  1  0.416931  0.624917  0.499998  1
  W  W19  1  0.500000  0.750320  0.500004  1
  W  W20  1  0.582436  0.875781  0.500009  1
  W  W21  1  0.168397  0.001944  0.500007  1
  W  W22  1  0.250761  0.125844  0.500006  1
  W  W23  1  0.333780  0.250215  0.500000  1
  W  W24  1  0.416863  0.375079  0.499995  1
  W  W25  1  0.500000  0.499983  0.499994  1
  W  W26  1  0.583069  0.624918  0.499998  1
  W  W27  1  0.664664  0.750505  0.500002  1
  W  W28  1  0.747391  0.876535  0.500006  1
  W  W29  1  0.334387  0.001185  0.500012  1
  W  W30  1  0.417009  0.125760  0.500007  1
  W  W31  1  0.500000  0.250466  0.500001  1
  W  W32  1  0.583136  0.375079  0.499994  1
  W  W33  1  0.666272  0.499671  0.499993  1
  W  W34  1  0.749498  0.624651  0.499994  1
  W  W35  1  0.828084  0.751128  0.500000  1
  W  W36  1  0.911586  0.878537  0.500003  1
  W  W37  1  0.500000  0.000922  0.500013  1
  W  W38  1  0.582991  0.125760  0.500006  1
  W  W39  1  0.666220  0.250216  0.499999  1
  W  W40  1  0.749419  0.374210  0.499993  1
  W  W41  1  0.832392  0.497735  0.499991  1
  W  W42  1  0.914585  0.619726  0.499991  1
  W  W43  1  0.665614  0.001185  0.500010  1
  W  W44  1  0.749239  0.125844  0.500004  1
  W  W45  1  0.833024  0.249612  0.499996  1
  W  W46  1  0.916295  0.373524  0.499991  1
  W  W47  1  0.831603  0.001945  0.500005  1
  W  W48  1  0.916459  0.125152  0.500002  1
  S  S49  1  0.092202  0.796772  0.388808  1
  S  S50  1  0.170484  0.919717  0.388626  1
  S  S51  1  0.084362  0.537467  0.388719  1
  S  S52  1  0.166994  0.666422  0.390243  1
  S  S53  1  0.253860  0.792967  0.388703  1
  S  S54  1  0.335090  0.917970  0.388907  1
  S  S55  1  0.083499  0.290659  0.389015  1
  S  S56  1  0.167281  0.414935  0.388968  1
  S  S57  1  0.250470  0.541064  0.389359  1
  S  S58  1  0.333869  0.666641  0.389365  1
  S  S59  1  0.417699  0.792329  0.388891  1
  S  S60  1  0.499999  0.917696  0.388888  1
  S  S61  1  0.083583  0.042082  0.389311  1
  S  S62  1  0.166947  0.166656  0.389088  1
  S  S63  1  0.250365  0.291211  0.389067  1
  S  S64  1  0.333626  0.416446  0.389150  1
  S  S65  1  0.416821  0.541604  0.389200  1
  S  S66  1  0.500000  0.666730  0.389223  1
  S  S67  1  0.582300  0.792328  0.388889  1
  S  S68  1  0.664910  0.917970  0.388905  1
  S  S69  1  0.251358  0.043091  0.388920  1
  S  S70  1  0.333901  0.167296  0.388979  1
  S  S71  1  0.416862  0.291987  0.389066  1
  S  S72  1  0.500000  0.416781  0.389122  1
  S  S73  1  0.583179  0.541604  0.389200  1
  S  S74  1  0.666131  0.666641  0.389364  1
  S  S75  1  0.746140  0.792966  0.388701  1
  S  S76  1  0.829516  0.919716  0.388623  1
  S  S77  1  0.417187  0.042695  0.388929  1
  S  S78  1  0.500000  0.167400  0.389016  1
  S  S79  1  0.583137  0.291987  0.389065  1
  S  S80  1  0.666374  0.416446  0.389150  1
  S  S81  1  0.749530  0.541064  0.389358  1
  S  S82  1  0.833006  0.666422  0.390243  1
  S  S83  1  0.907798  0.796772  0.388809  1
  S  S84  1  0.000000  0.916425  0.390896  1
  S  S85  1  0.582813  0.042694  0.388928  1
  S  S86  1  0.666099  0.167297  0.388978  1
  S  S87  1  0.749635  0.291211  0.389066  1
  S  S88  1  0.832719  0.414935  0.388967  1
  S  S89  1  0.915639  0.537467  0.388719  1
  S  S90  1  0.000000  0.655684  0.386527  1
  S  S91  1  0.748642  0.043092  0.388917  1
  S  S92  1  0.833051  0.166658  0.389086  1
  S  S93  1  0.916501  0.290659  0.389015  1
  S  S94  1  0.000000  0.414412  0.389029  1
  S  S95  1  0.916418  0.042082  0.389310  1
  S  S96  1  0.000000  0.166400  0.389154  1
  S  S97  1  0.092199  0.796767  0.611195  1
  S  S98  1  0.170480  0.919717  0.611391  1
  S  S99  1  0.084360  0.537466  0.611260  1
  S  S100  1  0.166992  0.666417  0.609748  1
  S  S101  1  0.253859  0.792962  0.611306  1
  S  S102  1  0.335090  0.917968  0.611114  1
  S  S103  1  0.083498  0.290663  0.610972  1
  S  S104  1  0.167280  0.414935  0.611022  1
  S  S105  1  0.250468  0.541064  0.610625  1
  S  S106  1  0.333868  0.666637  0.610632  1
  S  S107  1  0.417700  0.792324  0.611119  1
  S  S108  1  0.500000  0.917693  0.611133  1
  S  S109  1  0.083581  0.042084  0.610703  1
  S  S110  1  0.166947  0.166662  0.610918  1
  S  S111  1  0.250363  0.291215  0.610928  1
  S  S112  1  0.333625  0.416446  0.610839  1
  S  S113  1  0.416821  0.541602  0.610789  1
  S  S114  1  0.500000  0.666726  0.610775  1
  S  S115  1  0.582301  0.792325  0.611118  1
  S  S116  1  0.664911  0.917968  0.611110  1
  S  S117  1  0.251354  0.043094  0.611099  1
  S  S118  1  0.333900  0.167301  0.611030  1
  S  S119  1  0.416862  0.291991  0.610932  1
  S  S120  1  0.500000  0.416780  0.610869  1
  S  S121  1  0.583179  0.541602  0.610789  1
  S  S122  1  0.666131  0.666637  0.610631  1
  S  S123  1  0.746141  0.792962  0.611304  1
  S  S124  1  0.829519  0.919717  0.611388  1
  S  S125  1  0.417188  0.042697  0.611092  1
  S  S126  1  0.500000  0.167404  0.610991  1
  S  S127  1  0.583138  0.291991  0.610931  1
  S  S128  1  0.666375  0.416446  0.610838  1
  S  S129  1  0.749532  0.541065  0.610623  1
  S  S130  1  0.833008  0.666417  0.609748  1
  S  S131  1  0.907801  0.796767  0.611196  1
  S  S132  1  -0.000000  0.916423  0.609115  1
  S  S133  1  0.582813  0.042697  0.611091  1
  S  S134  1  0.666100  0.167301  0.611028  1
  S  S135  1  0.749638  0.291215  0.610926  1
  S  S136  1  0.832719  0.414935  0.611021  1
  S  S137  1  0.915641  0.537467  0.611260  1
  S  S138  1  -0.000000  0.655681  0.613462  1
  S  S139  1  0.748646  0.043094  0.611096  1
  S  S140  1  0.833053  0.166662  0.610916  1
  S  S141  1  0.916502  0.290663  0.610971  1
  S  S142  1  -0.000000  0.414414  0.610957  1
  S  S143  1  0.916418  0.042084  0.610701  1
  S  S144  1  -0.000001  0.166405  0.610846  1
