# generated using pymatgen
data_FeW47S96
_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   FeW47S96
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  -0.000000  0.744664  0.500004  1
  W  W2  1  0.082941  0.875963  0.500000  1
  W  W3  1  -0.000000  0.498575  0.500005  1
  W  W4  1  0.081980  0.623469  0.500001  1
  W  W5  1  0.166250  0.751912  0.499999  1
  W  W6  1  0.250356  0.875443  0.500002  1
  W  W7  1  0.000000  0.249549  0.500004  1
  W  W8  1  0.083368  0.374324  0.500005  1
  W  W9  1  0.166932  0.499292  0.500002  1
  W  W10  1  0.249311  0.625419  0.500002  1
  W  W11  1  0.333449  0.750396  0.500002  1
  W  W12  1  0.416798  0.875452  0.500001  1
  W  W13  1  0.000000  0.000083  0.500003  1
  W  W14  1  0.083434  0.124861  0.500004  1
  W  W15  1  0.166806  0.249737  0.500007  1
  W  W16  1  0.250101  0.374777  0.500004  1
  W  W17  1  0.333126  0.500284  0.500004  1
  W  W18  1  0.416459  0.625372  0.500004  1
  W  W19  1  0.500000  0.750360  0.500002  1
  W  W20  1  0.583202  0.875452  0.500001  1
  W  W21  1  0.167072  0.000156  0.500003  1
  W  W22  1  0.250232  0.125061  0.500005  1
  W  W23  1  0.333418  0.250099  0.500007  1
  W  W24  1  0.416636  0.375290  0.500004  1
  W  W25  1  0.500000  0.500332  0.500005  1
  W  W26  1  0.583541  0.625371  0.500003  1
  W  W27  1  0.666551  0.750396  0.500002  1
  W  W28  1  0.749644  0.875443  0.500001  1
  W  W29  1  0.333549  0.000364  0.500003  1
  W  W30  1  0.416772  0.125328  0.500005  1
  W  W31  1  0.500000  0.250326  0.500003  1
  W  W32  1  0.583364  0.375290  0.500003  1
  W  W33  1  0.666875  0.500284  0.500004  1
  W  W34  1  0.750689  0.625419  0.500004  1
  W  W35  1  0.833750  0.751912  0.500004  1
  W  W36  1  0.917059  0.875963  0.500001  1
  W  W37  1  0.500000  0.000394  0.500002  1
  W  W38  1  0.583228  0.125328  0.500002  1
  W  W39  1  0.666582  0.250099  0.500003  1
  W  W40  1  0.749899  0.374776  0.500004  1
  W  W41  1  0.833068  0.499291  0.500003  1
  W  W42  1  0.918019  0.623469  0.500003  1
  W  W43  1  0.666452  0.000364  0.500000  1
  W  W44  1  0.749768  0.125061  0.500001  1
  W  W45  1  0.833193  0.249737  0.500002  1
  W  W46  1  0.916632  0.374324  0.500004  1
  W  W47  1  0.832928  0.000156  0.500001  1
  W  W48  1  0.916566  0.124861  0.500002  1
  S  S49  1  0.082832  0.791718  0.390829  1
  S  S50  1  0.166831  0.916931  0.389203  1
  S  S51  1  0.083449  0.540219  0.389357  1
  S  S52  1  0.165157  0.667388  0.390181  1
  S  S53  1  0.250327  0.792239  0.389214  1
  S  S54  1  0.333571  0.917099  0.389191  1
  S  S55  1  0.083384  0.291129  0.389217  1
  S  S56  1  0.166752  0.416100  0.389218  1
  S  S57  1  0.249709  0.542020  0.389317  1
  S  S58  1  0.332851  0.666992  0.389358  1
  S  S59  1  0.416727  0.792053  0.389284  1
  S  S60  1  0.500000  0.917096  0.389178  1
  S  S61  1  0.083474  0.041630  0.389249  1
  S  S62  1  0.166781  0.166482  0.389236  1
  S  S63  1  0.250063  0.291528  0.389208  1
  S  S64  1  0.333242  0.416903  0.389306  1
  S  S65  1  0.416540  0.542000  0.389356  1
  S  S66  1  0.500000  0.666956  0.389353  1
  S  S67  1  0.583273  0.792054  0.389285  1
  S  S68  1  0.666429  0.917099  0.389192  1
  S  S69  1  0.250201  0.041817  0.389151  1
  S  S70  1  0.333450  0.166830  0.389205  1
  S  S71  1  0.416659  0.291957  0.389272  1
  S  S72  1  0.500000  0.416979  0.389307  1
  S  S73  1  0.583460  0.542000  0.389355  1
  S  S74  1  0.667149  0.666993  0.389355  1
  S  S75  1  0.749673  0.792239  0.389213  1
  S  S76  1  0.833169  0.916932  0.389205  1
  S  S77  1  0.416770  0.042048  0.389198  1
  S  S78  1  0.500000  0.167034  0.389210  1
  S  S79  1  0.583341  0.291957  0.389272  1
  S  S80  1  0.666757  0.416903  0.389305  1
  S  S81  1  0.750291  0.542020  0.389316  1
  S  S82  1  0.834844  0.667388  0.390179  1
  S  S83  1  0.917168  0.791718  0.390830  1
  S  S84  1  -0.000000  0.917005  0.388956  1
  S  S85  1  0.583230  0.042048  0.389199  1
  S  S86  1  0.666550  0.166830  0.389207  1
  S  S87  1  0.749937  0.291527  0.389209  1
  S  S88  1  0.833246  0.416099  0.389218  1
  S  S89  1  0.916551  0.540219  0.389355  1
  S  S90  1  -0.000000  0.662704  0.387873  1
  S  S91  1  0.749799  0.041817  0.389153  1
  S  S92  1  0.833218  0.166481  0.389239  1
  S  S93  1  0.916616  0.291129  0.389217  1
  S  S94  1  0.000000  0.415624  0.389021  1
  S  S95  1  0.916526  0.041630  0.389250  1
  S  S96  1  0.000000  0.166319  0.389209  1
  S  S97  1  0.082831  0.791716  0.609166  1
  S  S98  1  0.166831  0.916931  0.610793  1
  S  S99  1  0.083450  0.540219  0.610644  1
  S  S100  1  0.165156  0.667389  0.609820  1
  S  S101  1  0.250328  0.792239  0.610784  1
  S  S102  1  0.333571  0.917099  0.610805  1
  S  S103  1  0.083384  0.291128  0.610779  1
  S  S104  1  0.166754  0.416099  0.610778  1
  S  S105  1  0.249709  0.542020  0.610681  1
  S  S106  1  0.332852  0.666993  0.610642  1
  S  S107  1  0.416727  0.792053  0.610713  1
  S  S108  1  0.499999  0.917095  0.610820  1
  S  S109  1  0.083474  0.041630  0.610748  1
  S  S110  1  0.166782  0.166482  0.610758  1
  S  S111  1  0.250063  0.291527  0.610786  1
  S  S112  1  0.333243  0.416903  0.610692  1
  S  S113  1  0.416541  0.542001  0.610640  1
  S  S114  1  0.500001  0.666956  0.610642  1
  S  S115  1  0.583273  0.792053  0.610713  1
  S  S116  1  0.666429  0.917099  0.610807  1
  S  S117  1  0.250201  0.041817  0.610845  1
  S  S118  1  0.333450  0.166830  0.610789  1
  S  S119  1  0.416659  0.291957  0.610723  1
  S  S120  1  0.500000  0.416980  0.610692  1
  S  S121  1  0.583460  0.542000  0.610641  1
  S  S122  1  0.667149  0.666992  0.610640  1
  S  S123  1  0.749672  0.792239  0.610784  1
  S  S124  1  0.833169  0.916931  0.610794  1
  S  S125  1  0.416770  0.042048  0.610799  1
  S  S126  1  0.500000  0.167035  0.610786  1
  S  S127  1  0.583341  0.291957  0.610723  1
  S  S128  1  0.666757  0.416903  0.610690  1
  S  S129  1  0.750291  0.542020  0.610679  1
  S  S130  1  0.834843  0.667388  0.609819  1
  S  S131  1  0.917169  0.791717  0.609167  1
  S  S132  1  0.000000  0.917003  0.611041  1
  S  S133  1  0.583230  0.042048  0.610800  1
  S  S134  1  0.666550  0.166831  0.610792  1
  S  S135  1  0.749937  0.291527  0.610788  1
  S  S136  1  0.833247  0.416098  0.610777  1
  S  S137  1  0.916550  0.540219  0.610643  1
  S  S138  1  -0.000000  0.662702  0.612128  1
  S  S139  1  0.749799  0.041817  0.610847  1
  S  S140  1  0.833218  0.166482  0.610760  1
  S  S141  1  0.916616  0.291129  0.610779  1
  S  S142  1  0.000000  0.415621  0.610977  1
  S  S143  1  0.916526  0.041630  0.610749  1
  S  S144  1  0.000000  0.166319  0.610787  1
