# generated using pymatgen
data_BW47S96
_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   BW47S96
_chemical_formula_sum   'B1 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
  B  B1  1  0.951638  0.725560  0.500212  1
  W  W2  1  0.088863  0.875837  0.498012  1
  W  W3  1  0.998283  0.500795  0.501039  1
  W  W4  1  0.082153  0.625912  0.506359  1
  W  W5  1  0.169592  0.754028  0.501769  1
  W  W6  1  0.253389  0.876899  0.499956  1
  W  W7  1  0.000123  0.250137  0.499804  1
  W  W8  1  0.082780  0.375599  0.499855  1
  W  W9  1  0.165277  0.501229  0.500610  1
  W  W10  1  0.249115  0.626495  0.501512  1
  W  W11  1  0.335500  0.750665  0.500455  1
  W  W12  1  0.418491  0.875784  0.500309  1
  W  W13  1  0.001601  0.999261  0.498444  1
  W  W14  1  0.083982  0.125223  0.499711  1
  W  W15  1  0.166674  0.250643  0.499826  1
  W  W16  1  0.249399  0.375799  0.499768  1
  W  W17  1  0.332293  0.500498  0.500103  1
  W  W18  1  0.415884  0.625221  0.500264  1
  W  W19  1  0.500539  0.750104  0.500445  1
  W  W20  1  0.584353  0.874796  0.500435  1
  W  W21  1  0.168837  0.001926  0.499541  1
  W  W22  1  0.251100  0.126107  0.499917  1
  W  W23  1  0.333518  0.250665  0.499878  1
  W  W24  1  0.416109  0.375286  0.499829  1
  W  W25  1  0.499057  0.499821  0.499911  1
  W  W26  1  0.582035  0.624440  0.500142  1
  W  W27  1  0.665965  0.749482  0.500493  1
  W  W28  1  0.750874  0.873492  0.499068  1
  W  W29  1  0.335288  0.001141  0.499996  1
  W  W30  1  0.417666  0.125638  0.500071  1
  W  W31  1  0.500282  0.250118  0.499990  1
  W  W32  1  0.582830  0.374581  0.499824  1
  W  W33  1  0.665323  0.499138  0.499773  1
  W  W34  1  0.747555  0.623628  0.500028  1
  W  W35  1  0.830543  0.747218  0.497695  1
  W  W36  1  0.917741  0.873871  0.493727  1
  W  W37  1  0.501508  0.000365  0.500278  1
  W  W38  1  0.584313  0.124893  0.500240  1
  W  W39  1  0.666947  0.249591  0.500014  1
  W  W40  1  0.749527  0.374371  0.499612  1
  W  W41  1  0.831995  0.499080  0.499565  1
  W  W42  1  0.912275  0.623902  0.502486  1
  W  W43  1  0.667925  0.999588  0.500227  1
  W  W44  1  0.750996  0.124404  0.500208  1
  W  W45  1  0.833588  0.249557  0.499884  1
  W  W46  1  0.916068  0.374931  0.499656  1
  W  W47  1  0.834624  0.998721  0.499407  1
  W  W48  1  0.917343  0.124524  0.499784  1
  S  S49  1  0.090556  0.795445  0.389334  1
  S  S50  1  0.171224  0.919468  0.388217  1
  S  S51  1  0.081059  0.544639  0.391901  1
  S  S52  1  0.164007  0.668585  0.393740  1
  S  S53  1  0.253599  0.793243  0.389524  1
  S  S54  1  0.336104  0.918020  0.388866  1
  S  S55  1  0.083191  0.292223  0.389096  1
  S  S56  1  0.165799  0.417999  0.389391  1
  S  S57  1  0.248683  0.543162  0.390218  1
  S  S58  1  0.332614  0.667205  0.389802  1
  S  S59  1  0.418226  0.792331  0.389421  1
  S  S60  1  0.501647  0.917051  0.389470  1
  S  S61  1  0.084636  0.042218  0.388446  1
  S  S62  1  0.167212  0.167321  0.389167  1
  S  S63  1  0.249904  0.292401  0.389140  1
  S  S64  1  0.332650  0.417315  0.389081  1
  S  S65  1  0.415655  0.541900  0.389361  1
  S  S66  1  0.499217  0.666673  0.389478  1
  S  S67  1  0.583495  0.791546  0.389479  1
  S  S68  1  0.667462  0.916243  0.389418  1
  S  S69  1  0.252149  0.043188  0.388918  1
  S  S70  1  0.334288  0.167488  0.389111  1
  S  S71  1  0.416806  0.291987  0.389136  1
  S  S72  1  0.499423  0.416552  0.389077  1
  S  S73  1  0.582150  0.541238  0.389035  1
  S  S74  1  0.664881  0.666120  0.389407  1
  S  S75  1  0.748376  0.790305  0.387957  1
  S  S76  1  0.832995  0.916000  0.387018  1
  S  S77  1  0.418454  0.042425  0.389248  1
  S  S78  1  0.500993  0.166823  0.389320  1
  S  S79  1  0.583509  0.291310  0.389107  1
  S  S80  1  0.665938  0.415935  0.388880  1
  S  S81  1  0.748330  0.540480  0.388851  1
  S  S82  1  0.830031  0.664053  0.387380  1
  S  S83  1  0.913724  0.789565  0.386267  1
  S  S84  1  0.002088  0.915822  0.386735  1
  S  S85  1  0.584746  0.041624  0.389442  1
  S  S86  1  0.667577  0.166198  0.389443  1
  S  S87  1  0.750097  0.291011  0.389046  1
  S  S88  1  0.832650  0.416046  0.388548  1
  S  S89  1  0.915436  0.542145  0.389358  1
  S  S90  1  0.998432  0.679195  0.406418  1
  S  S91  1  0.751146  0.041065  0.389391  1
  S  S92  1  0.833954  0.166154  0.389211  1
  S  S93  1  0.916668  0.291536  0.389035  1
  S  S94  1  0.999329  0.417554  0.389548  1
  S  S95  1  0.917604  0.041144  0.388792  1
  S  S96  1  0.000411  0.166712  0.389165  1
  S  S97  1  0.090419  0.795655  0.610451  1
  S  S98  1  0.170070  0.919120  0.610374  1
  S  S99  1  0.081848  0.541230  0.613053  1
  S  S100  1  0.166036  0.668730  0.613149  1
  S  S101  1  0.254399  0.793907  0.611619  1
  S  S102  1  0.335848  0.918152  0.611287  1
  S  S103  1  0.083199  0.292144  0.610551  1
  S  S104  1  0.165973  0.417396  0.610586  1
  S  S105  1  0.249103  0.542437  0.611129  1
  S  S106  1  0.333430  0.667339  0.611566  1
  S  S107  1  0.418289  0.792425  0.611372  1
  S  S108  1  0.501623  0.917124  0.611257  1
  S  S109  1  0.084090  0.041685  0.610107  1
  S  S110  1  0.167091  0.167271  0.610522  1
  S  S111  1  0.249886  0.292410  0.610470  1
  S  S112  1  0.332673  0.417110  0.610629  1
  S  S113  1  0.415818  0.541703  0.610750  1
  S  S114  1  0.499332  0.666521  0.611066  1
  S  S115  1  0.583650  0.791595  0.611601  1
  S  S116  1  0.668375  0.916006  0.610610  1
  S  S117  1  0.251828  0.043067  0.610733  1
  S  S118  1  0.334185  0.167541  0.610820  1
  S  S119  1  0.416753  0.292048  0.610652  1
  S  S120  1  0.499444  0.416501  0.610611  1
  S  S121  1  0.582250  0.541040  0.610825  1
  S  S122  1  0.664949  0.665922  0.611123  1
  S  S123  1  0.750657  0.790613  0.610812  1
  S  S124  1  0.836021  0.913780  0.608160  1
  S  S125  1  0.418277  0.042473  0.610986  1
  S  S126  1  0.500903  0.166920  0.610890  1
  S  S127  1  0.583505  0.291427  0.610781  1
  S  S128  1  0.666052  0.415911  0.610550  1
  S  S129  1  0.748403  0.540288  0.610610  1
  S  S130  1  0.829115  0.665327  0.612782  1
  S  S131  1  0.929048  0.784186  0.593637  1
  S  S132  1  0.001068  0.914369  0.606303  1
  S  S133  1  0.584803  0.041614  0.611119  1
  S  S134  1  0.667625  0.166301  0.610932  1
  S  S135  1  0.750171  0.291191  0.610633  1
  S  S136  1  0.832498  0.415983  0.610489  1
  S  S137  1  0.913970  0.540543  0.612118  1
  S  S138  1  0.996138  0.665102  0.613904  1
  S  S139  1  0.751701  0.040687  0.610701  1
  S  S140  1  0.834194  0.166158  0.610805  1
  S  S141  1  0.916666  0.291589  0.610508  1
  S  S142  1  0.999118  0.416732  0.610616  1
  S  S143  1  0.918158  0.040522  0.609769  1
  S  S144  1  0.000464  0.166609  0.610455  1
