# 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  0.083322  0.797120  0.439799  1
  W  W2  1  -0.000784  0.745520  0.503446  1
  W  W3  1  0.083338  0.880046  0.505781  1
  W  W4  1  -0.000284  0.499493  0.500390  1
  W  W5  1  0.083331  0.625514  0.502727  1
  W  W6  1  0.167449  0.745525  0.503445  1
  W  W7  1  0.250111  0.875993  0.500718  1
  W  W8  1  -0.000003  0.250283  0.499817  1
  W  W9  1  0.083333  0.375086  0.499921  1
  W  W10  1  0.166949  0.499494  0.500388  1
  W  W11  1  0.250182  0.624541  0.500281  1
  W  W12  1  0.333206  0.750107  0.498800  1
  W  W13  1  0.416645  0.874734  0.498164  1
  W  W14  1  -0.000231  0.000880  0.501524  1
  W  W15  1  0.083335  0.125639  0.500472  1
  W  W16  1  0.166672  0.250283  0.499818  1
  W  W17  1  0.250185  0.374978  0.499626  1
  W  W18  1  0.333743  0.499681  0.499292  1
  W  W19  1  0.416807  0.624698  0.498445  1
  W  W20  1  0.500146  0.749992  0.497369  1
  W  W21  1  0.583334  0.874885  0.497487  1
  W  W22  1  0.166900  0.000880  0.501529  1
  W  W23  1  0.250324  0.125519  0.499878  1
  W  W24  1  0.333509  0.250134  0.499477  1
  W  W25  1  0.416814  0.374817  0.499266  1
  W  W26  1  0.500157  0.499876  0.498779  1
  W  W27  1  0.583332  0.624890  0.497842  1
  W  W28  1  0.666519  0.749992  0.497369  1
  W  W29  1  0.750022  0.874733  0.498159  1
  W  W30  1  0.333441  0.000236  0.499537  1
  W  W31  1  0.416684  0.125001  0.499246  1
  W  W32  1  0.500110  0.249898  0.499263  1
  W  W33  1  0.583333  0.374923  0.499185  1
  W  W34  1  0.666506  0.499875  0.498780  1
  W  W35  1  0.749857  0.624696  0.498448  1
  W  W36  1  0.833459  0.750105  0.498799  1
  W  W37  1  0.916553  0.875992  0.500711  1
  W  W38  1  0.500091  -0.000051  0.498452  1
  W  W39  1  0.583335  0.124917  0.499008  1
  W  W40  1  0.666558  0.249898  0.499263  1
  W  W41  1  0.749852  0.374816  0.499268  1
  W  W42  1  0.832922  0.499680  0.499295  1
  W  W43  1  0.916482  0.624539  0.500285  1
  W  W44  1  0.666578  -0.000051  0.498449  1
  W  W45  1  0.749986  0.125000  0.499243  1
  W  W46  1  0.833160  0.250134  0.499476  1
  W  W47  1  0.916481  0.374977  0.499627  1
  W  W48  1  0.833229  0.000235  0.499531  1
  W  W49  1  0.916345  0.125518  0.499873  1
  S  S50  1  0.166016  0.916970  0.390859  1
  S  S51  1  0.083331  0.542190  0.390899  1
  S  S52  1  0.165518  0.666097  0.389792  1
  S  S53  1  0.247008  0.791519  0.391457  1
  S  S54  1  0.332707  0.916916  0.388612  1
  S  S55  1  0.083334  0.291924  0.388979  1
  S  S56  1  0.166642  0.416642  0.389065  1
  S  S57  1  0.249872  0.541218  0.389356  1
  S  S58  1  0.332936  0.666352  0.388461  1
  S  S59  1  0.416142  0.791525  0.387115  1
  S  S60  1  0.499725  0.916776  0.387226  1
  S  S61  1  0.083336  0.042251  0.390390  1
  S  S62  1  0.166658  0.166939  0.389237  1
  S  S63  1  0.249979  0.291719  0.388812  1
  S  S64  1  0.333442  0.416411  0.388535  1
  S  S65  1  0.416701  0.541267  0.387902  1
  S  S66  1  0.499831  0.666371  0.387077  1
  S  S67  1  0.583333  0.791688  0.386345  1
  S  S68  1  0.666943  0.916776  0.387223  1
  S  S69  1  0.249685  0.042006  0.389418  1
  S  S70  1  0.333379  0.166890  0.388623  1
  S  S71  1  0.416790  0.291553  0.388484  1
  S  S72  1  0.500002  0.416400  0.388280  1
  S  S73  1  0.583333  0.541309  0.387586  1
  S  S74  1  0.666834  0.666371  0.387077  1
  S  S75  1  0.750523  0.791522  0.387114  1
  S  S76  1  0.833960  0.916915  0.388605  1
  S  S77  1  0.416464  0.041754  0.388215  1
  S  S78  1  0.499939  0.166624  0.388387  1
  S  S79  1  0.583334  0.291580  0.388430  1
  S  S80  1  0.666664  0.416399  0.388281  1
  S  S81  1  0.749964  0.541266  0.387904  1
  S  S82  1  0.833727  0.666349  0.388463  1
  S  S83  1  0.919655  0.791516  0.391456  1
  S  S84  1  0.000656  0.916968  0.390860  1
  S  S85  1  0.583334  0.041823  0.387767  1
  S  S86  1  0.666729  0.166624  0.388386  1
  S  S87  1  0.749879  0.291554  0.388486  1
  S  S88  1  0.833224  0.416411  0.388537  1
  S  S89  1  0.916792  0.541218  0.389360  1
  S  S90  1  0.001144  0.666094  0.389789  1
  S  S91  1  0.750204  0.041755  0.388210  1
  S  S92  1  0.833291  0.166891  0.388621  1
  S  S93  1  0.916689  0.291720  0.388812  1
  S  S94  1  0.000023  0.416641  0.389066  1
  S  S95  1  0.916986  0.042005  0.389410  1
  S  S96  1  0.000013  0.166939  0.389235  1
  S  S97  1  0.083332  0.791477  0.611260  1
  S  S98  1  0.169631  0.918460  0.614685  1
  S  S99  1  0.083333  0.540722  0.611479  1
  S  S100  1  0.167891  0.664166  0.615218  1
  S  S101  1  0.250782  0.791301  0.611053  1
  S  S102  1  0.334529  0.916793  0.610166  1
  S  S103  1  0.083334  0.291859  0.610662  1
  S  S104  1  0.166937  0.416259  0.610888  1
  S  S105  1  0.250843  0.540925  0.610619  1
  S  S106  1  0.334157  0.666556  0.609622  1
  S  S107  1  0.417222  0.791454  0.608729  1
  S  S108  1  0.500213  0.916326  0.608658  1
  S  S109  1  0.083333  0.042838  0.611885  1
  S  S110  1  0.167019  0.167217  0.610862  1
  S  S111  1  0.250228  0.291748  0.610437  1
  S  S112  1  0.333738  0.416490  0.610231  1
  S  S113  1  0.417155  0.541643  0.609708  1
  S  S114  1  0.500250  0.666815  0.608535  1
  S  S115  1  0.583333  0.791616  0.608208  1
  S  S116  1  0.666456  0.916327  0.608656  1
  S  S117  1  0.250894  0.042608  0.611064  1
  S  S118  1  0.333812  0.166981  0.610419  1
  S  S119  1  0.416970  0.291614  0.610210  1
  S  S120  1  0.500099  0.416682  0.609904  1
  S  S121  1  0.583332  0.541900  0.609297  1
  S  S122  1  0.666415  0.666814  0.608536  1
  S  S123  1  0.749444  0.791455  0.608725  1
  S  S124  1  0.832139  0.916793  0.610161  1
  S  S125  1  0.417180  0.041582  0.609887  1
  S  S126  1  0.500109  0.166514  0.609972  1
  S  S127  1  0.583334  0.291634  0.610085  1
  S  S128  1  0.666566  0.416682  0.609905  1
  S  S129  1  0.749509  0.541642  0.609710  1
  S  S130  1  0.832507  0.666556  0.609624  1
  S  S131  1  0.915883  0.791302  0.611050  1
  S  S132  1  -0.002961  0.918459  0.614676  1
  S  S133  1  0.583335  0.041416  0.609456  1
  S  S134  1  0.666561  0.166513  0.609970  1
  S  S135  1  0.749698  0.291613  0.610210  1
  S  S136  1  0.832927  0.416488  0.610234  1
  S  S137  1  0.915821  0.540923  0.610623  1
  S  S138  1  -0.001226  0.664161  0.615225  1
  S  S139  1  0.749492  0.041582  0.609882  1
  S  S140  1  0.832859  0.166980  0.610415  1
  S  S141  1  0.916440  0.291747  0.610437  1
  S  S142  1  -0.000271  0.416258  0.610889  1
  S  S143  1  0.915776  0.042607  0.611058  1
  S  S144  1  -0.000351  0.167216  0.610860  1
