# 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  0.749888  0.500000  1
  W  W2  1  0.086014  0.877993  0.500000  1
  W  W3  1  0.000000  0.498026  0.500000  1
  W  W4  1  0.084992  0.621434  0.500000  1
  W  W5  1  0.170915  0.750541  0.500000  1
  W  W6  1  0.251782  0.876003  0.500000  1
  W  W7  1  0.000000  0.249372  0.500000  1
  W  W8  1  0.083495  0.373965  0.500000  1
  W  W9  1  0.166660  0.498604  0.500000  1
  W  W10  1  0.249951  0.625045  0.499999  1
  W  W11  1  0.334433  0.750691  0.500000  1
  W  W12  1  0.417244  0.875567  0.500001  1
  W  W13  1  0.000000  -0.000125  0.500000  1
  W  W14  1  0.083570  0.124886  0.500000  1
  W  W15  1  0.166894  0.249463  0.500000  1
  W  W16  1  0.250327  0.374523  0.500000  1
  W  W17  1  0.333421  0.499839  0.499999  1
  W  W18  1  0.416795  0.625142  0.500000  1
  W  W19  1  0.500000  0.750237  0.500000  1
  W  W20  1  0.582756  0.875567  0.500000  1
  W  W21  1  0.168031  0.000631  0.500000  1
  W  W22  1  0.250368  0.125331  0.500000  1
  W  W23  1  0.333587  0.250060  0.500000  1
  W  W24  1  0.416569  0.375068  0.500000  1
  W  W25  1  0.500000  0.500155  0.500000  1
  W  W26  1  0.583205  0.625141  0.500000  1
  W  W27  1  0.665567  0.750691  0.500000  1
  W  W28  1  0.748218  0.876003  0.500000  1
  W  W29  1  0.334026  0.000645  0.500000  1
  W  W30  1  0.417046  0.125493  0.499999  1
  W  W31  1  0.500000  0.250102  0.500001  1
  W  W32  1  0.583431  0.375068  0.500000  1
  W  W33  1  0.666579  0.499839  0.500000  1
  W  W34  1  0.750049  0.625045  0.500000  1
  W  W35  1  0.829085  0.750541  0.500000  1
  W  W36  1  0.913986  0.877993  0.500000  1
  W  W37  1  0.500000  0.000493  0.500000  1
  W  W38  1  0.582954  0.125493  0.500001  1
  W  W39  1  0.666413  0.250060  0.500000  1
  W  W40  1  0.749674  0.374523  0.500000  1
  W  W41  1  0.833340  0.498604  0.500000  1
  W  W42  1  0.915008  0.621434  0.500000  1
  W  W43  1  0.665974  0.000646  0.500000  1
  W  W44  1  0.749632  0.125331  0.500000  1
  W  W45  1  0.833106  0.249463  0.500000  1
  W  W46  1  0.916505  0.373965  0.500000  1
  W  W47  1  0.831969  0.000631  0.500000  1
  W  W48  1  0.916430  0.124886  0.500000  1
  S  S49  1  0.091889  0.795986  0.383759  1
  S  S50  1  0.168887  0.918075  0.388743  1
  S  S51  1  0.083597  0.539205  0.388796  1
  S  S52  1  0.166542  0.666726  0.390156  1
  S  S53  1  0.252374  0.792709  0.388727  1
  S  S54  1  0.334519  0.917507  0.389080  1
  S  S55  1  0.083423  0.290842  0.389362  1
  S  S56  1  0.166915  0.415600  0.389311  1
  S  S57  1  0.249959  0.541459  0.389638  1
  S  S58  1  0.333460  0.666826  0.389548  1
  S  S59  1  0.417295  0.792137  0.389217  1
  S  S60  1  0.500000  0.917307  0.389125  1
  S  S61  1  0.083577  0.041590  0.389566  1
  S  S62  1  0.166843  0.166430  0.389289  1
  S  S63  1  0.250173  0.291343  0.389372  1
  S  S64  1  0.333366  0.416602  0.389370  1
  S  S65  1  0.416656  0.541756  0.389483  1
  S  S66  1  0.500000  0.666816  0.389405  1
  S  S67  1  0.582705  0.792137  0.389217  1
  S  S68  1  0.665481  0.917507  0.389080  1
  S  S69  1  0.250840  0.042321  0.389212  1
  S  S70  1  0.333624  0.166903  0.389344  1
  S  S71  1  0.416802  0.291809  0.389382  1
  S  S72  1  0.500000  0.416785  0.389536  1
  S  S73  1  0.583344  0.541756  0.389482  1
  S  S74  1  0.666540  0.666826  0.389548  1
  S  S75  1  0.747626  0.792709  0.388727  1
  S  S76  1  0.831113  0.918075  0.388742  1
  S  S77  1  0.417046  0.042264  0.389266  1
  S  S78  1  0.500000  0.167077  0.389159  1
  S  S79  1  0.583198  0.291809  0.389382  1
  S  S80  1  0.666634  0.416602  0.389370  1
  S  S81  1  0.750041  0.541459  0.389638  1
  S  S82  1  0.833458  0.666727  0.390156  1
  S  S83  1  0.908111  0.795986  0.383759  1
  S  S84  1  0.000000  0.916513  0.390140  1
  S  S85  1  0.582954  0.042264  0.389266  1
  S  S86  1  0.666376  0.166903  0.389344  1
  S  S87  1  0.749827  0.291343  0.389372  1
  S  S88  1  0.833085  0.415599  0.389312  1
  S  S89  1  0.916403  0.539205  0.388796  1
  S  S90  1  0.000000  0.658011  0.383812  1
  S  S91  1  0.749160  0.042321  0.389212  1
  S  S92  1  0.833157  0.166430  0.389289  1
  S  S93  1  0.916577  0.290842  0.389362  1
  S  S94  1  0.000000  0.415103  0.389214  1
  S  S95  1  0.916423  0.041589  0.389566  1
  S  S96  1  0.000000  0.166227  0.389435  1
  S  S97  1  0.091889  0.795986  0.616241  1
  S  S98  1  0.168887  0.918075  0.611258  1
  S  S99  1  0.083597  0.539205  0.611204  1
  S  S100  1  0.166542  0.666727  0.609845  1
  S  S101  1  0.252374  0.792709  0.611273  1
  S  S102  1  0.334519  0.917507  0.610920  1
  S  S103  1  0.083423  0.290842  0.610638  1
  S  S104  1  0.166915  0.415599  0.610688  1
  S  S105  1  0.249959  0.541459  0.610362  1
  S  S106  1  0.333460  0.666826  0.610453  1
  S  S107  1  0.417295  0.792137  0.610783  1
  S  S108  1  0.500000  0.917307  0.610875  1
  S  S109  1  0.083577  0.041590  0.610434  1
  S  S110  1  0.166843  0.166430  0.610711  1
  S  S111  1  0.250173  0.291343  0.610628  1
  S  S112  1  0.333366  0.416602  0.610630  1
  S  S113  1  0.416656  0.541756  0.610518  1
  S  S114  1  0.500000  0.666816  0.610595  1
  S  S115  1  0.582705  0.792137  0.610783  1
  S  S116  1  0.665481  0.917507  0.610920  1
  S  S117  1  0.250840  0.042321  0.610788  1
  S  S118  1  0.333624  0.166903  0.610656  1
  S  S119  1  0.416802  0.291809  0.610617  1
  S  S120  1  0.500000  0.416785  0.610464  1
  S  S121  1  0.583344  0.541756  0.610518  1
  S  S122  1  0.666540  0.666826  0.610452  1
  S  S123  1  0.747626  0.792709  0.611273  1
  S  S124  1  0.831113  0.918075  0.611257  1
  S  S125  1  0.417046  0.042264  0.610734  1
  S  S126  1  0.500000  0.167077  0.610840  1
  S  S127  1  0.583198  0.291809  0.610617  1
  S  S128  1  0.666634  0.416602  0.610630  1
  S  S129  1  0.750041  0.541459  0.610362  1
  S  S130  1  0.833458  0.666727  0.609844  1
  S  S131  1  0.908111  0.795986  0.616241  1
  S  S132  1  -0.000000  0.916513  0.609860  1
  S  S133  1  0.582954  0.042264  0.610734  1
  S  S134  1  0.666376  0.166903  0.610656  1
  S  S135  1  0.749827  0.291343  0.610628  1
  S  S136  1  0.833085  0.415600  0.610689  1
  S  S137  1  0.916403  0.539205  0.611204  1
  S  S138  1  -0.000000  0.658012  0.616188  1
  S  S139  1  0.749160  0.042321  0.610788  1
  S  S140  1  0.833157  0.166430  0.610711  1
  S  S141  1  0.916577  0.290842  0.610638  1
  S  S142  1  0.000000  0.415103  0.610786  1
  S  S143  1  0.916423  0.041590  0.610434  1
  S  S144  1  0.000000  0.166227  0.610565  1
