# 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  0.951593  0.737904  0.532707  1
  W  W2  1  0.086557  0.876895  0.500897  1
  W  W3  1  0.998799  0.499325  0.497194  1
  W  W4  1  0.081700  0.624674  0.489581  1
  W  W5  1  0.168133  0.753392  0.496013  1
  W  W6  1  0.252679  0.876678  0.499004  1
  W  W7  1  0.000134  0.249498  0.500656  1
  W  W8  1  0.082983  0.374657  0.499838  1
  W  W9  1  0.165388  0.500074  0.497956  1
  W  W10  1  0.248528  0.626255  0.496203  1
  W  W11  1  0.334761  0.751150  0.497711  1
  W  W12  1  0.418237  0.875993  0.498793  1
  W  W13  1  0.001111  0.999552  0.501880  1
  W  W14  1  0.084028  0.124959  0.500784  1
  W  W15  1  0.166907  0.250013  0.500636  1
  W  W16  1  0.249530  0.375231  0.500133  1
  W  W17  1  0.332224  0.500608  0.498915  1
  W  W18  1  0.415778  0.625562  0.498318  1
  W  W19  1  0.500351  0.750558  0.498361  1
  W  W20  1  0.584133  0.875322  0.499133  1
  W  W21  1  0.169077  0.001290  0.500567  1
  W  W22  1  0.251181  0.125671  0.500480  1
  W  W23  1  0.333656  0.250464  0.500502  1
  W  W24  1  0.416235  0.375395  0.500214  1
  W  W25  1  0.499145  0.500242  0.499551  1
  W  W26  1  0.582356  0.625081  0.498964  1
  W  W27  1  0.666414  0.750184  0.499368  1
  W  W28  1  0.750816  0.874092  0.501756  1
  W  W29  1  0.335123  0.001094  0.499811  1
  W  W30  1  0.417697  0.125651  0.500105  1
  W  W31  1  0.500266  0.250294  0.500298  1
  W  W32  1  0.582955  0.374959  0.500237  1
  W  W33  1  0.665728  0.499614  0.499642  1
  W  W34  1  0.748415  0.624295  0.499605  1
  W  W35  1  0.830592  0.748979  0.506094  1
  W  W36  1  0.918597  0.875435  0.507377  1
  W  W37  1  0.501284  0.000571  0.499450  1
  W  W38  1  0.584085  0.125165  0.499864  1
  W  W39  1  0.666876  0.249743  0.500317  1
  W  W40  1  0.749605  0.374384  0.500407  1
  W  W41  1  0.832408  0.498830  0.499723  1
  W  W42  1  0.914199  0.623157  0.495136  1
  W  W43  1  0.667622  0.000003  0.499834  1
  W  W44  1  0.750621  0.124475  0.500127  1
  W  W45  1  0.833462  0.249388  0.500571  1
  W  W46  1  0.916286  0.374227  0.500154  1
  W  W47  1  0.833886  0.998808  0.501432  1
  W  W48  1  0.917161  0.124400  0.500824  1
  S  S49  1  0.088075  0.795830  0.387860  1
  S  S50  1  0.169028  0.918804  0.389166  1
  S  S51  1  0.082407  0.539296  0.384398  1
  S  S52  1  0.165797  0.669259  0.384407  1
  S  S53  1  0.252979  0.794084  0.386712  1
  S  S54  1  0.335396  0.918317  0.388125  1
  S  S55  1  0.083349  0.291067  0.389744  1
  S  S56  1  0.166216  0.416083  0.388735  1
  S  S57  1  0.249007  0.541923  0.387277  1
  S  S58  1  0.333127  0.667494  0.386836  1
  S  S59  1  0.417988  0.792843  0.387358  1
  S  S60  1  0.501487  0.917525  0.388139  1
  S  S61  1  0.084034  0.041527  0.390465  1
  S  S62  1  0.167191  0.166738  0.389961  1
  S  S63  1  0.250023  0.291753  0.389794  1
  S  S64  1  0.332762  0.416797  0.389231  1
  S  S65  1  0.415899  0.541822  0.388421  1
  S  S66  1  0.499525  0.666954  0.387863  1
  S  S67  1  0.584096  0.792132  0.387931  1
  S  S68  1  0.668644  0.916366  0.389618  1
  S  S69  1  0.251604  0.042820  0.389279  1
  S  S70  1  0.334141  0.167357  0.389579  1
  S  S71  1  0.416765  0.292046  0.389668  1
  S  S72  1  0.499547  0.416682  0.389396  1
  S  S73  1  0.582533  0.541474  0.388707  1
  S  S74  1  0.665884  0.666680  0.388500  1
  S  S75  1  0.752322  0.791326  0.390093  1
  S  S76  1  0.836431  0.913829  0.392560  1
  S  S77  1  0.418057  0.042639  0.388924  1
  S  S78  1  0.500768  0.167170  0.389277  1
  S  S79  1  0.583522  0.291660  0.389587  1
  S  S80  1  0.666267  0.416131  0.389413  1
  S  S81  1  0.749046  0.540984  0.388885  1
  S  S82  1  0.831384  0.667737  0.389360  1
  S  S83  1  0.937846  0.780752  0.420886  1
  S  S84  1  0.000321  0.915481  0.392689  1
  S  S85  1  0.584628  0.041970  0.388826  1
  S  S86  1  0.667478  0.166522  0.389319  1
  S  S87  1  0.750173  0.291105  0.389717  1
  S  S88  1  0.832692  0.415514  0.389347  1
  S  S89  1  0.914400  0.539480  0.386851  1
  S  S90  1  0.996672  0.659256  0.378329  1
  S  S91  1  0.751547  0.040822  0.389525  1
  S  S92  1  0.834051  0.166032  0.389755  1
  S  S93  1  0.916696  0.290807  0.389775  1
  S  S94  1  0.999326  0.415197  0.388439  1
  S  S95  1  0.917425  0.040563  0.390878  1
  S  S96  1  0.000411  0.166090  0.390051  1
  S  S97  1  0.088048  0.794075  0.607665  1
  S  S98  1  0.170301  0.918317  0.611197  1
  S  S99  1  0.081371  0.544032  0.605879  1
  S  S100  1  0.163272  0.668224  0.603374  1
  S  S101  1  0.251964  0.792702  0.608479  1
  S  S102  1  0.335560  0.917620  0.610301  1
  S  S103  1  0.083347  0.291661  0.611154  1
  S  S104  1  0.165856  0.417517  0.610092  1
  S  S105  1  0.248205  0.543264  0.608041  1
  S  S106  1  0.331770  0.667422  0.607913  1
  S  S107  1  0.417472  0.792357  0.609172  1
  S  S108  1  0.501192  0.917161  0.610002  1
  S  S109  1  0.084754  0.041922  0.611620  1
  S  S110  1  0.167395  0.166797  0.611343  1
  S  S111  1  0.250067  0.292098  0.611190  1
  S  S112  1  0.332596  0.417625  0.610432  1
  S  S113  1  0.415434  0.542467  0.609546  1
  S  S114  1  0.499018  0.667148  0.609176  1
  S  S115  1  0.583083  0.791893  0.609622  1
  S  S116  1  0.666914  0.916727  0.610640  1
  S  S117  1  0.252090  0.042595  0.611344  1
  S  S118  1  0.334374  0.167230  0.611185  1
  S  S119  1  0.416856  0.292183  0.611100  1
  S  S120  1  0.499484  0.417132  0.610723  1
  S  S121  1  0.582402  0.541915  0.610075  1
  S  S122  1  0.665280  0.666562  0.609807  1
  S  S123  1  0.747101  0.791328  0.613666  1
  S  S124  1  0.832925  0.916586  0.614476  1
  S  S125  1  0.418279  0.042289  0.610656  1
  S  S126  1  0.500899  0.166969  0.610886  1
  S  S127  1  0.583493  0.291707  0.611040  1
  S  S128  1  0.666174  0.416539  0.610840  1
  S  S129  1  0.748908  0.540918  0.610260  1
  S  S130  1  0.831334  0.663080  0.612048  1
  S  S131  1  0.913329  0.790805  0.622002  1
  S  S132  1  0.003242  0.916903  0.613801  1
  S  S133  1  0.584346  0.041840  0.610478  1
  S  S134  1  0.667285  0.166366  0.610811  1
  S  S135  1  0.750035  0.291181  0.611241  1
  S  S136  1  0.833006  0.416032  0.611023  1
  S  S137  1  0.916404  0.541550  0.608770  1
  S  S138  1  0.998671  0.675394  0.593497  1
  S  S139  1  0.750552  0.041326  0.611046  1
  S  S140  1  0.833666  0.166056  0.611197  1
  S  S141  1  0.916720  0.291188  0.611278  1
  S  S142  1  0.999637  0.416914  0.609920  1
  S  S143  1  0.917199  0.041223  0.611778  1
  S  S144  1  0.000424  0.166259  0.611430  1
