# 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  -0.000000  0.797858  0.500001  1
  W  W2  1  0.083558  0.878304  0.500007  1
  W  W3  1  0.000000  0.497043  0.500003  1
  W  W4  1  0.081637  0.621682  0.500002  1
  W  W5  1  0.165177  0.748693  0.500004  1
  W  W6  1  0.248685  0.875551  0.500005  1
  W  W7  1  0.000000  0.249412  0.500007  1
  W  W8  1  0.083503  0.373569  0.500006  1
  W  W9  1  0.167235  0.497866  0.500006  1
  W  W10  1  0.248707  0.624471  0.500004  1
  W  W11  1  0.332136  0.750344  0.500003  1
  W  W12  1  0.416436  0.874815  0.500001  1
  W  W13  1  0.000000  0.001893  0.500006  1
  W  W14  1  0.083677  0.125432  0.500006  1
  W  W15  1  0.167153  0.249567  0.500006  1
  W  W16  1  0.250404  0.374188  0.500005  1
  W  W17  1  0.333285  0.499946  0.500004  1
  W  W18  1  0.416361  0.625270  0.500002  1
  W  W19  1  0.500000  0.750097  0.500000  1
  W  W20  1  0.583564  0.874815  0.499997  1
  W  W21  1  0.167104  0.000660  0.500005  1
  W  W22  1  0.250495  0.125045  0.500003  1
  W  W23  1  0.333760  0.249762  0.500001  1
  W  W24  1  0.416839  0.375016  0.500001  1
  W  W25  1  0.500000  0.500243  0.500000  1
  W  W26  1  0.583640  0.625270  0.499998  1
  W  W27  1  0.667863  0.750345  0.499997  1
  W  W28  1  0.751315  0.875552  0.499998  1
  W  W29  1  0.333396  -0.000010  0.500000  1
  W  W30  1  0.416884  0.124767  0.499997  1
  W  W31  1  0.500000  0.249887  0.499996  1
  W  W32  1  0.583161  0.375016  0.499999  1
  W  W33  1  0.666715  0.499946  0.499998  1
  W  W34  1  0.751293  0.624470  0.499996  1
  W  W35  1  0.834823  0.748694  0.499999  1
  W  W36  1  0.916442  0.878304  0.500003  1
  W  W37  1  0.500000  -0.000293  0.499996  1
  W  W38  1  0.583116  0.124767  0.499995  1
  W  W39  1  0.666240  0.249762  0.499999  1
  W  W40  1  0.749595  0.374188  0.500000  1
  W  W41  1  0.832765  0.497866  0.500000  1
  W  W42  1  0.918362  0.621682  0.500000  1
  W  W43  1  0.666604  -0.000010  0.499995  1
  W  W44  1  0.749504  0.125045  0.499999  1
  W  W45  1  0.832846  0.249568  0.500003  1
  W  W46  1  0.916497  0.373570  0.500004  1
  W  W47  1  0.832897  0.000661  0.500001  1
  W  W48  1  0.916323  0.125433  0.500004  1
  S  S49  1  0.076201  0.790995  0.397267  1
  S  S50  1  0.166590  0.917755  0.388211  1
  S  S51  1  0.083704  0.538224  0.389051  1
  S  S52  1  0.164848  0.666143  0.389639  1
  S  S53  1  0.247828  0.791775  0.389730  1
  S  S54  1  0.332933  0.916498  0.389531  1
  S  S55  1  0.083565  0.290674  0.389113  1
  S  S56  1  0.166993  0.415060  0.389011  1
  S  S57  1  0.249743  0.541091  0.389233  1
  S  S58  1  0.332336  0.666742  0.389694  1
  S  S59  1  0.416064  0.791496  0.389406  1
  S  S60  1  0.500000  0.916330  0.389348  1
  S  S61  1  0.083799  0.042592  0.389120  1
  S  S62  1  0.167201  0.166587  0.389116  1
  S  S63  1  0.250511  0.291145  0.389103  1
  S  S64  1  0.333499  0.416554  0.389306  1
  S  S65  1  0.416558  0.541931  0.389346  1
  S  S66  1  0.500000  0.666821  0.389387  1
  S  S67  1  0.583936  0.791496  0.389407  1
  S  S68  1  0.667067  0.916499  0.389533  1
  S  S69  1  0.250436  0.041915  0.389085  1
  S  S70  1  0.333805  0.166520  0.389168  1
  S  S71  1  0.416877  0.291678  0.389220  1
  S  S72  1  0.500000  0.416899  0.389255  1
  S  S73  1  0.583442  0.541930  0.389348  1
  S  S74  1  0.667664  0.666742  0.389696  1
  S  S75  1  0.752172  0.791775  0.389731  1
  S  S76  1  0.833409  0.917756  0.388213  1
  S  S77  1  0.416779  0.041397  0.389230  1
  S  S78  1  0.500000  0.166518  0.389193  1
  S  S79  1  0.583123  0.291678  0.389221  1
  S  S80  1  0.666500  0.416554  0.389306  1
  S  S81  1  0.750256  0.541090  0.389233  1
  S  S82  1  0.835153  0.666143  0.389643  1
  S  S83  1  0.923799  0.790997  0.397267  1
  S  S84  1  -0.000000  0.919694  0.388006  1
  S  S85  1  0.583221  0.041398  0.389231  1
  S  S86  1  0.666195  0.166520  0.389169  1
  S  S87  1  0.749488  0.291144  0.389104  1
  S  S88  1  0.833006  0.415060  0.389011  1
  S  S89  1  0.916296  0.538223  0.389051  1
  S  S90  1  0.000001  0.661117  0.391002  1
  S  S91  1  0.749564  0.041915  0.389087  1
  S  S92  1  0.832799  0.166586  0.389117  1
  S  S93  1  0.916435  0.290674  0.389113  1
  S  S94  1  -0.000000  0.414527  0.388828  1
  S  S95  1  0.916201  0.042592  0.389121  1
  S  S96  1  -0.000000  0.166557  0.389103  1
  S  S97  1  0.076202  0.790996  0.602732  1
  S  S98  1  0.166590  0.917756  0.611784  1
  S  S99  1  0.083704  0.538225  0.610953  1
  S  S100  1  0.164849  0.666143  0.610359  1
  S  S101  1  0.247829  0.791774  0.610266  1
  S  S102  1  0.332933  0.916499  0.610465  1
  S  S103  1  0.083565  0.290672  0.610885  1
  S  S104  1  0.166993  0.415059  0.610990  1
  S  S105  1  0.249745  0.541091  0.610766  1
  S  S106  1  0.332337  0.666743  0.610302  1
  S  S107  1  0.416064  0.791496  0.610592  1
  S  S108  1  0.500000  0.916329  0.610649  1
  S  S109  1  0.083799  0.042592  0.610873  1
  S  S110  1  0.167202  0.166587  0.610879  1
  S  S111  1  0.250510  0.291144  0.610896  1
  S  S112  1  0.333499  0.416555  0.610692  1
  S  S113  1  0.416557  0.541932  0.610653  1
  S  S114  1  0.500000  0.666821  0.610611  1
  S  S115  1  0.583936  0.791496  0.610593  1
  S  S116  1  0.667066  0.916499  0.610466  1
  S  S117  1  0.250435  0.041915  0.610910  1
  S  S118  1  0.333806  0.166519  0.610830  1
  S  S119  1  0.416878  0.291678  0.610779  1
  S  S120  1  0.500000  0.416899  0.610747  1
  S  S121  1  0.583443  0.541932  0.610654  1
  S  S122  1  0.667664  0.666742  0.610303  1
  S  S123  1  0.752172  0.791775  0.610268  1
  S  S124  1  0.833410  0.917756  0.611786  1
  S  S125  1  0.416779  0.041398  0.610767  1
  S  S126  1  0.500000  0.166516  0.610804  1
  S  S127  1  0.583122  0.291678  0.610780  1
  S  S128  1  0.666501  0.416555  0.610694  1
  S  S129  1  0.750255  0.541091  0.610769  1
  S  S130  1  0.835152  0.666143  0.610357  1
  S  S131  1  0.923799  0.790997  0.602732  1
  S  S132  1  0.000000  0.919694  0.611991  1
  S  S133  1  0.583221  0.041398  0.610768  1
  S  S134  1  0.666194  0.166519  0.610831  1
  S  S135  1  0.749490  0.291144  0.610897  1
  S  S136  1  0.833006  0.415060  0.610990  1
  S  S137  1  0.916295  0.538224  0.610953  1
  S  S138  1  0.000001  0.661117  0.608998  1
  S  S139  1  0.749565  0.041915  0.610912  1
  S  S140  1  0.832798  0.166587  0.610880  1
  S  S141  1  0.916435  0.290672  0.610885  1
  S  S142  1  0.000000  0.414525  0.611175  1
  S  S143  1  0.916202  0.042593  0.610874  1
  S  S144  1  0.000000  0.166557  0.610892  1
