# generated using pymatgen
data_BW48S95
_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   BW48S95
_chemical_formula_sum   'B1 W48 S95'
_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  0.083239  0.797050  0.440849  1
  W  W2  1  -0.000975  0.745368  0.503931  1
  W  W3  1  0.083376  0.880163  0.506568  1
  W  W4  1  -0.000335  0.499532  0.500626  1
  W  W5  1  0.083314  0.625496  0.503090  1
  W  W6  1  0.167632  0.745414  0.503919  1
  W  W7  1  0.250051  0.875995  0.501234  1
  W  W8  1  -0.000015  0.250318  0.500080  1
  W  W9  1  0.083329  0.375016  0.500237  1
  W  W10  1  0.166993  0.499534  0.500609  1
  W  W11  1  0.250065  0.624610  0.500438  1
  W  W12  1  0.333149  0.750043  0.499054  1
  W  W13  1  0.416672  0.874725  0.498207  1
  W  W14  1  -0.000170  0.000832  0.501988  1
  W  W15  1  0.083342  0.125615  0.500921  1
  W  W16  1  0.166687  0.250318  0.500081  1
  W  W17  1  0.250085  0.375044  0.499638  1
  W  W18  1  0.333710  0.499633  0.499135  1
  W  W19  1  0.416852  0.624734  0.498290  1
  W  W20  1  0.500084  0.750040  0.497319  1
  W  W21  1  0.583338  0.874825  0.497358  1
  W  W22  1  0.166855  0.000837  0.502008  1
  W  W23  1  0.250297  0.125555  0.500056  1
  W  W24  1  0.333474  0.250070  0.499280  1
  W  W25  1  0.416855  0.374886  0.498776  1
  W  W26  1  0.500079  0.499934  0.498186  1
  W  W27  1  0.583327  0.624804  0.497530  1
  W  W28  1  0.666580  0.750038  0.497322  1
  W  W29  1  0.750008  0.874720  0.498197  1
  W  W30  1  0.333403  0.000185  0.499632  1
  W  W31  1  0.416680  0.125030  0.498907  1
  W  W32  1  0.500045  0.249960  0.498685  1
  W  W33  1  0.583330  0.374850  0.498473  1
  W  W34  1  0.666578  0.499931  0.498201  1
  W  W35  1  0.749800  0.624725  0.498313  1
  W  W36  1  0.833504  0.750027  0.499068  1
  W  W37  1  0.916604  0.875984  0.501203  1
  W  W38  1  0.500077  0.000001  0.498101  1
  W  W39  1  0.583339  0.124856  0.498408  1
  W  W40  1  0.666628  0.249955  0.498684  1
  W  W41  1  0.749807  0.374882  0.498788  1
  W  W42  1  0.832939  0.499626  0.499165  1
  W  W43  1  0.916579  0.624599  0.500478  1
  W  W44  1  0.666603  -0.000004  0.498094  1
  W  W45  1  0.750003  0.125027  0.498897  1
  W  W46  1  0.833199  0.250064  0.499281  1
  W  W47  1  0.916577  0.375040  0.499648  1
  W  W48  1  0.833284  0.000177  0.499607  1
  W  W49  1  0.916385  0.125545  0.500042  1
  S  S50  1  0.165888  0.916914  0.391420  1
  S  S51  1  0.083324  0.542194  0.391175  1
  S  S52  1  0.165346  0.666190  0.390050  1
  S  S53  1  0.246934  0.791576  0.391893  1
  S  S54  1  0.332536  0.916766  0.388860  1
  S  S55  1  0.083335  0.291850  0.389258  1
  S  S56  1  0.166427  0.416710  0.389260  1
  S  S57  1  0.249778  0.541329  0.389441  1
  S  S58  1  0.332810  0.666373  0.388550  1
  S  S59  1  0.415930  0.791521  0.387198  1
  S  S60  1  0.499725  0.916716  0.387078  1
  S  S61  1  0.083348  0.042188  0.390860  1
  S  S62  1  0.166511  0.166962  0.389568  1
  S  S63  1  0.249867  0.291764  0.388869  1
  S  S64  1  0.333250  0.416393  0.388309  1
  S  S65  1  0.416458  0.541386  0.387585  1
  S  S66  1  0.499846  0.666489  0.386891  1
  S  S67  1  0.583335  0.791621  0.386272  1
  S  S68  1  0.666950  0.916712  0.387072  1
  S  S69  1  0.249530  0.041972  0.389735  1
  S  S70  1  0.333180  0.166781  0.388470  1
  S  S71  1  0.416556  0.291579  0.388073  1
  S  S72  1  0.500009  0.416452  0.387644  1
  S  S73  1  0.583333  0.541339  0.387017  1
  S  S74  1  0.666818  0.666483  0.386900  1
  S  S75  1  0.750737  0.791512  0.387194  1
  S  S76  1  0.834136  0.916756  0.388828  1
  S  S77  1  0.416225  0.041702  0.388007  1
  S  S78  1  0.499893  0.166637  0.387899  1
  S  S79  1  0.583335  0.291468  0.387786  1
  S  S80  1  0.666655  0.416449  0.387653  1
  S  S81  1  0.750200  0.541380  0.387601  1
  S  S82  1  0.833846  0.666355  0.388571  1
  S  S83  1  0.919717  0.791545  0.391889  1
  S  S84  1  0.000813  0.916902  0.391427  1
  S  S85  1  0.583339  0.041688  0.387228  1
  S  S86  1  0.666784  0.166634  0.387891  1
  S  S87  1  0.750112  0.291579  0.388077  1
  S  S88  1  0.833411  0.416392  0.388325  1
  S  S89  1  0.916866  0.541322  0.389474  1
  S  S90  1  0.001282  0.666164  0.390038  1
  S  S91  1  0.750455  0.041697  0.387995  1
  S  S92  1  0.833499  0.166777  0.388461  1
  S  S93  1  0.916802  0.291765  0.388872  1
  S  S94  1  0.000226  0.416712  0.389268  1
  S  S95  1  0.917159  0.041966  0.389712  1
  S  S96  1  0.000173  0.166961  0.389563  1
  S  S97  1  0.083331  0.791329  0.611570  1
  S  S98  1  0.169648  0.918521  0.615411  1
  S  S99  1  0.083336  0.540635  0.611770  1
  S  S100  1  0.167863  0.664089  0.615720  1
  S  S101  1  0.250887  0.791281  0.611563  1
  S  S102  1  0.334671  0.916773  0.610385  1
  S  S103  1  0.083335  0.291768  0.611019  1
  S  S104  1  0.166919  0.416297  0.611115  1
  S  S105  1  0.250992  0.540949  0.610711  1
  S  S106  1  0.334258  0.666407  0.609737  1
  S  S107  1  0.417228  0.791469  0.608844  1
  S  S108  1  0.500332  0.916464  0.608489  1
  S  S109  1  0.083339  0.042836  0.612405  1
  S  S110  1  0.167054  0.167283  0.611192  1
  S  S111  1  0.250421  0.291824  0.610448  1
  S  S112  1  0.333854  0.416420  0.610009  1
  S  S113  1  0.417185  0.541617  0.609388  1
  S  S114  1  0.500366  0.666786  0.608350  1
  S  S115  1  0.583335  0.791569  0.608169  1
  S  S116  1  0.666354  0.916462  0.608483  1
  S  S117  1  0.251018  0.042656  0.611288  1
  S  S118  1  0.333964  0.166956  0.610324  1
  S  S119  1  0.416986  0.291710  0.609740  1
  S  S120  1  0.500236  0.416728  0.609252  1
  S  S121  1  0.583322  0.541731  0.608794  1
  S  S122  1  0.666282  0.666786  0.608360  1
  S  S123  1  0.749435  0.791469  0.608845  1
  S  S124  1  0.832009  0.916771  0.610368  1
  S  S125  1  0.417256  0.041685  0.609637  1
  S  S126  1  0.500239  0.166604  0.609388  1
  S  S127  1  0.583336  0.291602  0.609429  1
  S  S128  1  0.666418  0.416722  0.609261  1
  S  S129  1  0.749463  0.541609  0.609415  1
  S  S130  1  0.832388  0.666397  0.609765  1
  S  S131  1  0.915773  0.791283  0.611552  1
  S  S132  1  -0.002949  0.918501  0.615362  1
  S  S133  1  0.583342  0.041452  0.609007  1
  S  S134  1  0.666441  0.166600  0.609385  1
  S  S135  1  0.749683  0.291701  0.609741  1
  S  S136  1  0.832806  0.416406  0.610025  1
  S  S137  1  0.915664  0.540934  0.610744  1
  S  S138  1  -0.001199  0.664064  0.615765  1
  S  S139  1  0.749429  0.041681  0.609620  1
  S  S140  1  0.832725  0.166944  0.610317  1
  S  S141  1  0.916247  0.291817  0.610451  1
  S  S142  1  -0.000260  0.416293  0.611126  1
  S  S143  1  0.915666  0.042643  0.611274  1
  S  S144  1  -0.000377  0.167279  0.611183  1
