# generated using pymatgen
data_BeW47S96
_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   BeW47S96
_chemical_formula_sum   'Be1 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
  Be  Be1  1  0.000000  0.785586  0.500015  1
  W  W2  1  0.081844  0.878449  0.500001  1
  W  W3  1  0.000000  0.496277  0.500000  1
  W  W4  1  0.080825  0.619224  0.499999  1
  W  W5  1  0.166115  0.752637  0.500000  1
  W  W6  1  0.249876  0.875677  0.499996  1
  W  W7  1  -0.000000  0.249394  0.500004  1
  W  W8  1  0.083655  0.373301  0.500005  1
  W  W9  1  0.167681  0.497811  0.500004  1
  W  W10  1  0.248487  0.625134  0.500002  1
  W  W11  1  0.332656  0.749952  0.499997  1
  W  W12  1  0.416644  0.875155  0.499996  1
  W  W13  1  0.000001  0.001577  0.499999  1
  W  W14  1  0.083567  0.125495  0.499999  1
  W  W15  1  0.167237  0.249566  0.500003  1
  W  W16  1  0.250707  0.374148  0.500008  1
  W  W17  1  0.333208  0.500018  0.500007  1
  W  W18  1  0.416288  0.625294  0.500003  1
  W  W19  1  0.500000  0.749970  0.499997  1
  W  W20  1  0.583355  0.875156  0.500000  1
  W  W21  1  0.167384  0.001162  0.499996  1
  W  W22  1  0.250577  0.125148  0.499998  1
  W  W23  1  0.333796  0.249838  0.500002  1
  W  W24  1  0.416841  0.375101  0.500005  1
  W  W25  1  0.500000  0.500213  0.500005  1
  W  W26  1  0.583712  0.625294  0.500002  1
  W  W27  1  0.667345  0.749952  0.500003  1
  W  W28  1  0.750123  0.875677  0.500005  1
  W  W29  1  0.333485  0.000286  0.499994  1
  W  W30  1  0.416934  0.125036  0.499997  1
  W  W31  1  0.500000  0.250086  0.499999  1
  W  W32  1  0.583158  0.375101  0.500004  1
  W  W33  1  0.666792  0.500018  0.500002  1
  W  W34  1  0.751513  0.625135  0.500001  1
  W  W35  1  0.833884  0.752638  0.500001  1
  W  W36  1  0.918157  0.878449  0.500003  1
  W  W37  1  0.500000  -0.000029  0.499998  1
  W  W38  1  0.583065  0.125036  0.500001  1
  W  W39  1  0.666204  0.249838  0.500000  1
  W  W40  1  0.749294  0.374148  0.500001  1
  W  W41  1  0.832320  0.497810  0.499999  1
  W  W42  1  0.919175  0.619224  0.499999  1
  W  W43  1  0.666514  0.000285  0.500005  1
  W  W44  1  0.749423  0.125149  0.500004  1
  W  W45  1  0.832763  0.249565  0.500001  1
  W  W46  1  0.916345  0.373300  0.500002  1
  W  W47  1  0.832615  0.001162  0.500006  1
  W  W48  1  0.916433  0.125494  0.500002  1
  S  S49  1  0.081604  0.792350  0.392092  1
  S  S50  1  0.166674  0.918031  0.389184  1
  S  S51  1  0.083944  0.536868  0.388809  1
  S  S52  1  0.163090  0.667241  0.391199  1
  S  S53  1  0.249878  0.792460  0.389214  1
  S  S54  1  0.333426  0.916971  0.389218  1
  S  S55  1  0.083657  0.290509  0.389030  1
  S  S56  1  0.167314  0.414840  0.389075  1
  S  S57  1  0.249799  0.541688  0.389271  1
  S  S58  1  0.332230  0.666625  0.389385  1
  S  S59  1  0.416390  0.791619  0.389499  1
  S  S60  1  0.500000  0.916658  0.389160  1
  S  S61  1  0.083817  0.042665  0.389143  1
  S  S62  1  0.167166  0.166599  0.389110  1
  S  S63  1  0.250598  0.291113  0.389041  1
  S  S64  1  0.333592  0.416649  0.389195  1
  S  S65  1  0.416562  0.541900  0.389376  1
  S  S66  1  0.500000  0.666746  0.389275  1
  S  S67  1  0.583610  0.791619  0.389497  1
  S  S68  1  0.666574  0.916970  0.389214  1
  S  S69  1  0.250597  0.042161  0.388888  1
  S  S70  1  0.333830  0.166665  0.389091  1
  S  S71  1  0.416873  0.291773  0.389174  1
  S  S72  1  0.500000  0.416902  0.389194  1
  S  S73  1  0.583440  0.541900  0.389378  1
  S  S74  1  0.667771  0.666625  0.389386  1
  S  S75  1  0.750121  0.792459  0.389212  1
  S  S76  1  0.833326  0.918030  0.389180  1
  S  S77  1  0.416840  0.041719  0.389194  1
  S  S78  1  0.499999  0.166776  0.389124  1
  S  S79  1  0.583127  0.291775  0.389175  1
  S  S80  1  0.666409  0.416650  0.389199  1
  S  S81  1  0.750202  0.541688  0.389274  1
  S  S82  1  0.836910  0.667241  0.391199  1
  S  S83  1  0.918396  0.792351  0.392092  1
  S  S84  1  0.000002  0.919535  0.387553  1
  S  S85  1  0.583159  0.041719  0.389190  1
  S  S86  1  0.666170  0.166665  0.389089  1
  S  S87  1  0.749402  0.291114  0.389042  1
  S  S88  1  0.832686  0.414841  0.389079  1
  S  S89  1  0.916055  0.536868  0.388812  1
  S  S90  1  0.000000  0.657018  0.388216  1
  S  S91  1  0.749402  0.042161  0.388881  1
  S  S92  1  0.832835  0.166599  0.389109  1
  S  S93  1  0.916344  0.290509  0.389031  1
  S  S94  1  -0.000000  0.413911  0.388752  1
  S  S95  1  0.916184  0.042665  0.389141  1
  S  S96  1  -0.000000  0.166593  0.388992  1
  S  S97  1  0.081610  0.792355  0.607921  1
  S  S98  1  0.166676  0.918032  0.610817  1
  S  S99  1  0.083943  0.536869  0.611194  1
  S  S100  1  0.163090  0.667241  0.608801  1
  S  S101  1  0.249880  0.792461  0.610786  1
  S  S102  1  0.333427  0.916972  0.610777  1
  S  S103  1  0.083656  0.290510  0.610972  1
  S  S104  1  0.167313  0.414839  0.610925  1
  S  S105  1  0.249800  0.541689  0.610728  1
  S  S106  1  0.332231  0.666626  0.610613  1
  S  S107  1  0.416391  0.791620  0.610493  1
  S  S108  1  0.500000  0.916658  0.610828  1
  S  S109  1  0.083816  0.042665  0.610853  1
  S  S110  1  0.167167  0.166596  0.610890  1
  S  S111  1  0.250599  0.291114  0.610961  1
  S  S112  1  0.333593  0.416650  0.610801  1
  S  S113  1  0.416561  0.541901  0.610619  1
  S  S114  1  0.500000  0.666748  0.610718  1
  S  S115  1  0.583609  0.791620  0.610491  1
  S  S116  1  0.666572  0.916972  0.610773  1
  S  S117  1  0.250599  0.042160  0.611112  1
  S  S118  1  0.333829  0.166663  0.610907  1
  S  S119  1  0.416872  0.291774  0.610826  1
  S  S120  1  0.500000  0.416902  0.610805  1
  S  S121  1  0.583438  0.541901  0.610621  1
  S  S122  1  0.667769  0.666627  0.610613  1
  S  S123  1  0.750119  0.792462  0.610784  1
  S  S124  1  0.833323  0.918032  0.610814  1
  S  S125  1  0.416840  0.041718  0.610801  1
  S  S126  1  0.500000  0.166774  0.610877  1
  S  S127  1  0.583127  0.291773  0.610827  1
  S  S128  1  0.666406  0.416650  0.610806  1
  S  S129  1  0.750201  0.541690  0.610732  1
  S  S130  1  0.836910  0.667242  0.608802  1
  S  S131  1  0.918391  0.792355  0.607921  1
  S  S132  1  -0.000001  0.919537  0.612447  1
  S  S133  1  0.583160  0.041718  0.610798  1
  S  S134  1  0.666170  0.166663  0.610905  1
  S  S135  1  0.749401  0.291113  0.610962  1
  S  S136  1  0.832687  0.414840  0.610929  1
  S  S137  1  0.916057  0.536870  0.611195  1
  S  S138  1  0.000000  0.657023  0.611782  1
  S  S139  1  0.749402  0.042160  0.611105  1
  S  S140  1  0.832833  0.166595  0.610888  1
  S  S141  1  0.916344  0.290510  0.610973  1
  S  S142  1  0.000000  0.413910  0.611250  1
  S  S143  1  0.916183  0.042664  0.610850  1
  S  S144  1  0.000000  0.166592  0.611007  1
