# 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  0.000001  0.787045  0.499999  1
  W  W2  1  0.084813  0.878156  0.500000  1
  W  W3  1  -0.000000  0.496515  0.499999  1
  W  W4  1  0.081407  0.620776  0.499998  1
  W  W5  1  0.166189  0.750365  0.499998  1
  W  W6  1  0.250131  0.876011  0.500002  1
  W  W7  1  -0.000000  0.248915  0.499999  1
  W  W8  1  0.083475  0.373132  0.499996  1
  W  W9  1  0.167066  0.497626  0.499996  1
  W  W10  1  0.248621  0.624783  0.499998  1
  W  W11  1  0.332974  0.750379  0.499999  1
  W  W12  1  0.416786  0.875234  0.500003  1
  W  W13  1  -0.000000  0.000943  0.500003  1
  W  W14  1  0.083703  0.124911  0.500000  1
  W  W15  1  0.167086  0.249238  0.499996  1
  W  W16  1  0.250291  0.374046  0.499996  1
  W  W17  1  0.333056  0.500001  0.499999  1
  W  W18  1  0.416332  0.625292  0.500001  1
  W  W19  1  0.500000  0.750233  0.500001  1
  W  W20  1  0.583214  0.875233  0.500003  1
  W  W21  1  0.167788  0.000766  0.500003  1
  W  W22  1  0.250676  0.125095  0.500000  1
  W  W23  1  0.333716  0.249863  0.499999  1
  W  W24  1  0.416738  0.375123  0.499999  1
  W  W25  1  0.500000  0.500273  0.500001  1
  W  W26  1  0.583668  0.625292  0.500003  1
  W  W27  1  0.667027  0.750380  0.500000  1
  W  W28  1  0.749869  0.876011  0.499999  1
  W  W29  1  0.333885  0.000396  0.500005  1
  W  W30  1  0.416966  0.125180  0.500003  1
  W  W31  1  0.500000  0.250180  0.500003  1
  W  W32  1  0.583263  0.375123  0.500003  1
  W  W33  1  0.666945  0.500002  0.500005  1
  W  W34  1  0.751379  0.624783  0.500003  1
  W  W35  1  0.833811  0.750363  0.500000  1
  W  W36  1  0.915188  0.878155  0.499999  1
  W  W37  1  0.500000  0.000196  0.500006  1
  W  W38  1  0.583033  0.125180  0.500006  1
  W  W39  1  0.666283  0.249863  0.500007  1
  W  W40  1  0.749708  0.374046  0.500004  1
  W  W41  1  0.832934  0.497625  0.500003  1
  W  W42  1  0.918590  0.620776  0.500001  1
  W  W43  1  0.666115  0.000396  0.500006  1
  W  W44  1  0.749324  0.125095  0.500005  1
  W  W45  1  0.832914  0.249239  0.500003  1
  W  W46  1  0.916525  0.373131  0.499998  1
  W  W47  1  0.832212  0.000767  0.500001  1
  W  W48  1  0.916297  0.124912  0.500002  1
  S  S49  1  0.081685  0.793009  0.392738  1
  S  S50  1  0.167753  0.918090  0.388399  1
  S  S51  1  0.083598  0.537717  0.388875  1
  S  S52  1  0.164350  0.666825  0.390334  1
  S  S53  1  0.249447  0.792183  0.389804  1
  S  S54  1  0.333717  0.917049  0.389235  1
  S  S55  1  0.083498  0.290240  0.389111  1
  S  S56  1  0.166895  0.414828  0.389046  1
  S  S57  1  0.249478  0.541328  0.389366  1
  S  S58  1  0.332352  0.666753  0.389643  1
  S  S59  1  0.416483  0.791782  0.389331  1
  S  S60  1  0.500000  0.916812  0.389249  1
  S  S61  1  0.083810  0.041972  0.389248  1
  S  S62  1  0.167148  0.166248  0.389127  1
  S  S63  1  0.250343  0.291006  0.389124  1
  S  S64  1  0.333301  0.416599  0.389353  1
  S  S65  1  0.416455  0.541917  0.389447  1
  S  S66  1  0.499999  0.666841  0.389432  1
  S  S67  1  0.583518  0.791782  0.389330  1
  S  S68  1  0.666284  0.917050  0.389235  1
  S  S69  1  0.250841  0.042097  0.389006  1
  S  S70  1  0.333811  0.166731  0.389121  1
  S  S71  1  0.416802  0.291848  0.389230  1
  S  S72  1  0.500000  0.416963  0.389315  1
  S  S73  1  0.583545  0.541917  0.389447  1
  S  S74  1  0.667648  0.666753  0.389640  1
  S  S75  1  0.750554  0.792183  0.389804  1
  S  S76  1  0.832248  0.918091  0.388400  1
  S  S77  1  0.416998  0.041920  0.389122  1
  S  S78  1  0.500000  0.166928  0.389151  1
  S  S79  1  0.583199  0.291848  0.389228  1
  S  S80  1  0.666699  0.416600  0.389351  1
  S  S81  1  0.750522  0.541328  0.389362  1
  S  S82  1  0.835650  0.666825  0.390334  1
  S  S83  1  0.918316  0.793009  0.392738  1
  S  S84  1  0.000000  0.918257  0.389124  1
  S  S85  1  0.583003  0.041919  0.389123  1
  S  S86  1  0.666189  0.166731  0.389119  1
  S  S87  1  0.749658  0.291007  0.389121  1
  S  S88  1  0.833105  0.414828  0.389042  1
  S  S89  1  0.916402  0.537718  0.388872  1
  S  S90  1  -0.000000  0.660389  0.391276  1
  S  S91  1  0.749159  0.042097  0.389007  1
  S  S92  1  0.832851  0.166249  0.389127  1
  S  S93  1  0.916502  0.290240  0.389109  1
  S  S94  1  0.000001  0.414040  0.388825  1
  S  S95  1  0.916189  0.041972  0.389249  1
  S  S96  1  -0.000000  0.165974  0.389183  1
  S  S97  1  0.081685  0.793009  0.607264  1
  S  S98  1  0.167753  0.918091  0.611603  1
  S  S99  1  0.083598  0.537718  0.611127  1
  S  S100  1  0.164350  0.666824  0.609668  1
  S  S101  1  0.249446  0.792183  0.610199  1
  S  S102  1  0.333717  0.917050  0.610766  1
  S  S103  1  0.083496  0.290241  0.610885  1
  S  S104  1  0.166892  0.414827  0.610952  1
  S  S105  1  0.249478  0.541327  0.610634  1
  S  S106  1  0.332353  0.666751  0.610359  1
  S  S107  1  0.416483  0.791781  0.610671  1
  S  S108  1  0.500000  0.916812  0.610754  1
  S  S109  1  0.083810  0.041973  0.610750  1
  S  S110  1  0.167147  0.166248  0.610873  1
  S  S111  1  0.250343  0.291007  0.610878  1
  S  S112  1  0.333301  0.416600  0.610645  1
  S  S113  1  0.416454  0.541916  0.610550  1
  S  S114  1  0.500000  0.666841  0.610567  1
  S  S115  1  0.583518  0.791782  0.610671  1
  S  S116  1  0.666284  0.917050  0.610767  1
  S  S117  1  0.250841  0.042097  0.610993  1
  S  S118  1  0.333811  0.166732  0.610879  1
  S  S119  1  0.416803  0.291849  0.610767  1
  S  S120  1  0.500000  0.416964  0.610681  1
  S  S121  1  0.583546  0.541917  0.610548  1
  S  S122  1  0.667648  0.666752  0.610357  1
  S  S123  1  0.750555  0.792182  0.610197  1
  S  S124  1  0.832247  0.918090  0.611604  1
  S  S125  1  0.416997  0.041920  0.610877  1
  S  S126  1  0.500000  0.166929  0.610846  1
  S  S127  1  0.583196  0.291850  0.610763  1
  S  S128  1  0.666698  0.416601  0.610643  1
  S  S129  1  0.750523  0.541327  0.610632  1
  S  S130  1  0.835650  0.666825  0.609665  1
  S  S131  1  0.918316  0.793008  0.607263  1
  S  S132  1  0.000000  0.918258  0.610878  1
  S  S133  1  0.583002  0.041920  0.610877  1
  S  S134  1  0.666187  0.166733  0.610878  1
  S  S135  1  0.749657  0.291007  0.610875  1
  S  S136  1  0.833106  0.414828  0.610950  1
  S  S137  1  0.916401  0.537717  0.611124  1
  S  S138  1  0.000000  0.660388  0.608727  1
  S  S139  1  0.749158  0.042097  0.610993  1
  S  S140  1  0.832852  0.166248  0.610871  1
  S  S141  1  0.916503  0.290241  0.610885  1
  S  S142  1  -0.000001  0.414039  0.611171  1
  S  S143  1  0.916190  0.041973  0.610751  1
  S  S144  1  -0.000000  0.165975  0.610817  1
