# generated using pymatgen
data_W47S96I
_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   W47S96I
_chemical_formula_sum   'W47 S96 I1'
_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
  W  W1  1  0.085868  0.877750  0.500000  1
  W  W2  1  -0.000000  0.498354  0.499999  1
  W  W3  1  0.084789  0.621687  0.499999  1
  W  W4  1  0.170607  0.750559  0.500000  1
  W  W5  1  0.251447  0.875850  0.500000  1
  W  W6  1  0.000000  0.249554  0.500000  1
  W  W7  1  0.083532  0.374074  0.500000  1
  W  W8  1  0.166832  0.498884  0.499999  1
  W  W9  1  0.250250  0.624849  0.500000  1
  W  W10  1  0.334239  0.750446  0.500000  1
  W  W11  1  0.417204  0.875468  0.500000  1
  W  W12  1  -0.000000  0.000254  0.500000  1
  W  W13  1  0.083491  0.124988  0.500000  1
  W  W14  1  0.166867  0.249676  0.500000  1
  W  W15  1  0.250289  0.374513  0.500000  1
  W  W16  1  0.333445  0.499801  0.500000  1
  W  W17  1  0.416778  0.625009  0.500000  1
  W  W18  1  0.500000  0.750170  0.500000  1
  W  W19  1  0.582796  0.875468  0.500000  1
  W  W20  1  0.167657  0.000652  0.500000  1
  W  W21  1  0.250390  0.125340  0.500000  1
  W  W22  1  0.333559  0.250014  0.500000  1
  W  W23  1  0.416754  0.374966  0.500000  1
  W  W24  1  0.500000  0.499976  0.500000  1
  W  W25  1  0.583222  0.625009  0.500000  1
  W  W26  1  0.665760  0.750446  0.500000  1
  W  W27  1  0.748553  0.875850  0.500000  1
  W  W28  1  0.333984  0.000657  0.500000  1
  W  W29  1  0.416885  0.125377  0.500000  1
  W  W30  1  0.500000  0.250154  0.500000  1
  W  W31  1  0.583246  0.374966  0.500000  1
  W  W32  1  0.666555  0.499801  0.500000  1
  W  W33  1  0.749750  0.624849  0.500000  1
  W  W34  1  0.829393  0.750559  0.500000  1
  W  W35  1  0.914132  0.877750  0.500000  1
  W  W36  1  0.500000  0.000481  0.500000  1
  W  W37  1  0.583115  0.125377  0.500000  1
  W  W38  1  0.666441  0.250014  0.500000  1
  W  W39  1  0.749711  0.374513  0.500000  1
  W  W40  1  0.833168  0.498884  0.499999  1
  W  W41  1  0.915211  0.621687  0.499999  1
  W  W42  1  0.666016  0.000657  0.500000  1
  W  W43  1  0.749610  0.125340  0.500000  1
  W  W44  1  0.833133  0.249676  0.500000  1
  W  W45  1  0.916468  0.374074  0.500000  1
  W  W46  1  0.832343  0.000652  0.500000  1
  W  W47  1  0.916509  0.124988  0.500000  1
  S  S48  1  0.091666  0.795871  0.383153  1
  S  S49  1  0.168609  0.917957  0.388621  1
  S  S50  1  0.083590  0.539486  0.388672  1
  S  S51  1  0.166590  0.666684  0.390074  1
  S  S52  1  0.252103  0.792587  0.388588  1
  S  S53  1  0.334379  0.917433  0.389067  1
  S  S54  1  0.083446  0.291018  0.389176  1
  S  S55  1  0.166928  0.415792  0.389225  1
  S  S56  1  0.250095  0.541408  0.389364  1
  S  S57  1  0.333533  0.666720  0.389330  1
  S  S58  1  0.417167  0.792016  0.389159  1
  S  S59  1  0.500000  0.917208  0.389043  1
  S  S60  1  0.083522  0.041769  0.389307  1
  S  S61  1  0.166823  0.166557  0.389188  1
  S  S62  1  0.250185  0.291355  0.389180  1
  S  S63  1  0.333448  0.416519  0.389255  1
  S  S64  1  0.416684  0.541645  0.389321  1
  S  S65  1  0.500000  0.666715  0.389290  1
  S  S66  1  0.582833  0.792016  0.389159  1
  S  S67  1  0.665621  0.917433  0.389067  1
  S  S68  1  0.250671  0.042251  0.389155  1
  S  S69  1  0.333616  0.166893  0.389139  1
  S  S70  1  0.416759  0.291750  0.389187  1
  S  S71  1  0.500000  0.416681  0.389251  1
  S  S72  1  0.583316  0.541645  0.389321  1
  S  S73  1  0.666467  0.666720  0.389330  1
  S  S74  1  0.747897  0.792587  0.388588  1
  S  S75  1  0.831391  0.917957  0.388621  1
  S  S76  1  0.416992  0.042215  0.389084  1
  S  S77  1  0.500000  0.166987  0.389108  1
  S  S78  1  0.583241  0.291750  0.389187  1
  S  S79  1  0.666552  0.416519  0.389255  1
  S  S80  1  0.749905  0.541408  0.389364  1
  S  S81  1  0.833410  0.666684  0.390074  1
  S  S82  1  0.908334  0.795871  0.383153  1
  S  S83  1  0.000000  0.916596  0.390060  1
  S  S84  1  0.583009  0.042215  0.389084  1
  S  S85  1  0.666384  0.166893  0.389139  1
  S  S86  1  0.749815  0.291355  0.389180  1
  S  S87  1  0.833072  0.415792  0.389225  1
  S  S88  1  0.916410  0.539486  0.388672  1
  S  S89  1  -0.000000  0.658290  0.383207  1
  S  S90  1  0.749328  0.042251  0.389155  1
  S  S91  1  0.833177  0.166557  0.389188  1
  S  S92  1  0.916554  0.291018  0.389176  1
  S  S93  1  -0.000000  0.415280  0.389153  1
  S  S94  1  0.916478  0.041769  0.389307  1
  S  S95  1  0.000000  0.166390  0.389258  1
  S  S96  1  0.091666  0.795871  0.616847  1
  S  S97  1  0.168609  0.917957  0.611379  1
  S  S98  1  0.083590  0.539486  0.611329  1
  S  S99  1  0.166590  0.666684  0.609926  1
  S  S100  1  0.252103  0.792587  0.611412  1
  S  S101  1  0.334379  0.917433  0.610933  1
  S  S102  1  0.083446  0.291018  0.610825  1
  S  S103  1  0.166928  0.415792  0.610775  1
  S  S104  1  0.250095  0.541408  0.610636  1
  S  S105  1  0.333533  0.666720  0.610671  1
  S  S106  1  0.417167  0.792016  0.610841  1
  S  S107  1  0.500000  0.917208  0.610957  1
  S  S108  1  0.083522  0.041769  0.610693  1
  S  S109  1  0.166823  0.166557  0.610812  1
  S  S110  1  0.250185  0.291355  0.610821  1
  S  S111  1  0.333448  0.416519  0.610745  1
  S  S112  1  0.416684  0.541645  0.610679  1
  S  S113  1  0.500000  0.666715  0.610710  1
  S  S114  1  0.582833  0.792016  0.610841  1
  S  S115  1  0.665621  0.917433  0.610933  1
  S  S116  1  0.250671  0.042251  0.610845  1
  S  S117  1  0.333616  0.166893  0.610861  1
  S  S118  1  0.416759  0.291750  0.610813  1
  S  S119  1  0.500000  0.416681  0.610749  1
  S  S120  1  0.583316  0.541645  0.610679  1
  S  S121  1  0.666467  0.666720  0.610671  1
  S  S122  1  0.747897  0.792587  0.611412  1
  S  S123  1  0.831391  0.917957  0.611379  1
  S  S124  1  0.416992  0.042215  0.610916  1
  S  S125  1  0.500000  0.166987  0.610892  1
  S  S126  1  0.583241  0.291750  0.610813  1
  S  S127  1  0.666552  0.416519  0.610745  1
  S  S128  1  0.749905  0.541408  0.610636  1
  S  S129  1  0.833410  0.666684  0.609926  1
  S  S130  1  0.908334  0.795871  0.616847  1
  S  S131  1  -0.000000  0.916596  0.609940  1
  S  S132  1  0.583009  0.042215  0.610916  1
  S  S133  1  0.666384  0.166893  0.610861  1
  S  S134  1  0.749815  0.291355  0.610821  1
  S  S135  1  0.833072  0.415792  0.610775  1
  S  S136  1  0.916410  0.539486  0.611329  1
  S  S137  1  0.000000  0.658290  0.616794  1
  S  S138  1  0.749328  0.042251  0.610845  1
  S  S139  1  0.833177  0.166557  0.610812  1
  S  S140  1  0.916554  0.291018  0.610825  1
  S  S141  1  -0.000000  0.415280  0.610845  1
  S  S142  1  0.916478  0.041769  0.610693  1
  S  S143  1  -0.000000  0.166390  0.610742  1
  I  I144  1  0.000000  0.749969  0.500000  1
