# generated using pymatgen
data_W49S95
_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   W49S95
_chemical_formula_sum   'W49 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
  W  W1  1  0.999276  0.749911  0.520157  1
  W  W2  1  0.083056  0.875529  0.520156  1
  W  W3  1  0.000395  0.500075  0.500254  1
  W  W4  1  0.084379  0.625006  0.506365  1
  W  W5  1  0.161662  0.752493  0.507302  1
  W  W6  1  0.250566  0.874158  0.507159  1
  W  W7  1  0.000354  0.249900  0.496526  1
  W  W8  1  0.083648  0.375000  0.497298  1
  W  W9  1  0.167029  0.500027  0.499734  1
  W  W10  1  0.249346  0.625979  0.501781  1
  W  W11  1  0.332065  0.749899  0.502567  1
  W  W12  1  0.416903  0.874593  0.501631  1
  W  W13  1  0.001097  0.998854  0.503992  1
  W  W14  1  0.083619  0.124597  0.499309  1
  W  W15  1  0.166876  0.249830  0.496815  1
  W  W16  1  0.250222  0.374969  0.496401  1
  W  W17  1  0.333188  0.500350  0.497526  1
  W  W18  1  0.416370  0.625077  0.499033  1
  W  W19  1  0.499679  0.749749  0.500006  1
  W  W20  1  0.583552  0.874585  0.500076  1
  W  W21  1  0.166569  0.999131  0.504856  1
  W  W22  1  0.250150  0.124608  0.498597  1
  W  W23  1  0.333492  0.249809  0.495547  1
  W  W24  1  0.416735  0.375061  0.494804  1
  W  W25  1  0.500003  0.500072  0.496003  1
  W  W26  1  0.583388  0.624911  0.498170  1
  W  W27  1  0.666933  0.749669  0.500215  1
  W  W28  1  0.750289  0.874554  0.502185  1
  W  W29  1  0.333587  0.999632  0.501445  1
  W  W30  1  0.416902  0.124740  0.496952  1
  W  W31  1  0.500207  0.249915  0.494211  1
  W  W32  1  0.583514  0.375038  0.493909  1
  W  W33  1  0.666875  0.500089  0.496083  1
  W  W34  1  0.750446  0.625056  0.499824  1
  W  W35  1  0.834905  0.749786  0.504641  1
  W  W36  1  0.916205  0.875231  0.509392  1
  W  W37  1  0.500331  0.999659  0.498981  1
  W  W38  1  0.583673  0.124806  0.495957  1
  W  W39  1  0.666968  0.249977  0.493980  1
  W  W40  1  0.750317  0.375093  0.494564  1
  W  W41  1  0.833744  0.500198  0.497861  1
  W  W42  1  0.917428  0.625554  0.504498  1
  W  W43  1  0.667099  0.999710  0.498894  1
  W  W44  1  0.750433  0.124921  0.496444  1
  W  W45  1  0.833730  0.249945  0.495076  1
  W  W46  1  0.917006  0.375063  0.496264  1
  W  W47  1  0.833888  0.999921  0.501118  1
  W  W48  1  0.917234  0.124774  0.497825  1
  W  W49  1  0.057872  0.804302  0.383118  1
  S  S50  1  0.164537  0.911977  0.399601  1
  S  S51  1  0.083638  0.543523  0.391594  1
  S  S52  1  0.163702  0.670441  0.394409  1
  S  S53  1  0.245090  0.792098  0.394962  1
  S  S54  1  0.332067  0.915408  0.392913  1
  S  S55  1  0.083704  0.291746  0.386035  1
  S  S56  1  0.166652  0.417578  0.386966  1
  S  S57  1  0.249028  0.543484  0.388963  1
  S  S58  1  0.331817  0.667666  0.390290  1
  S  S59  1  0.415027  0.791477  0.390715  1
  S  S60  1  0.499753  0.915718  0.389468  1
  S  S61  1  0.084064  0.039436  0.391917  1
  S  S62  1  0.166678  0.165569  0.387474  1
  S  S63  1  0.249777  0.291556  0.385394  1
  S  S64  1  0.332832  0.417513  0.385434  1
  S  S65  1  0.416022  0.542584  0.386687  1
  S  S66  1  0.499540  0.667082  0.388273  1
  S  S67  1  0.583445  0.791312  0.389402  1
  S  S68  1  0.667627  0.915583  0.389669  1
  S  S69  1  0.248922  0.039455  0.391069  1
  S  S70  1  0.332919  0.165545  0.386227  1
  S  S71  1  0.416348  0.291542  0.383951  1
  S  S72  1  0.499795  0.417249  0.383990  1
  S  S73  1  0.583452  0.542403  0.385898  1
  S  S74  1  0.667487  0.666996  0.388587  1
  S  S75  1  0.752353  0.791117  0.391797  1
  S  S76  1  0.834956  0.915475  0.393567  1
  S  S77  1  0.416148  0.040284  0.388378  1
  S  S78  1  0.499920  0.165707  0.384863  1
  S  S79  1  0.583486  0.291553  0.383051  1
  S  S80  1  0.667145  0.417341  0.383912  1
  S  S81  1  0.751000  0.542721  0.387131  1
  S  S82  1  0.835540  0.667507  0.392190  1
  S  S83  1  0.923938  0.793436  0.395650  1
  S  S84  1  0.001923  0.910040  0.395408  1
  S  S85  1  0.583681  0.040414  0.387204  1
  S  S86  1  0.667179  0.165806  0.384583  1
  S  S87  1  0.750727  0.291657  0.383594  1
  S  S88  1  0.834308  0.417647  0.385362  1
  S  S89  1  0.918109  0.543852  0.390243  1
  S  S90  1  0.003445  0.670804  0.399165  1
  S  S91  1  0.751168  0.040367  0.388060  1
  S  S92  1  0.834324  0.165746  0.385613  1
  S  S93  1  0.917515  0.291751  0.385065  1
  S  S94  1  0.000676  0.417809  0.387106  1
  S  S95  1  0.918629  0.039506  0.390413  1
  S  S96  1  0.000876  0.165693  0.387028  1
  S  S97  1  0.083456  0.791545  0.629020  1
  S  S98  1  0.171510  0.918525  0.622184  1
  S  S99  1  0.084116  0.539418  0.612754  1
  S  S100  1  0.167383  0.666974  0.615640  1
  S  S101  1  0.249787  0.790734  0.616175  1
  S  S102  1  0.335670  0.917194  0.614068  1
  S  S103  1  0.083549  0.291470  0.607531  1
  S  S104  1  0.167375  0.415670  0.608496  1
  S  S105  1  0.250696  0.541273  0.610279  1
  S  S106  1  0.333825  0.666055  0.611716  1
  S  S107  1  0.416884  0.791072  0.612027  1
  S  S108  1  0.500854  0.916863  0.610945  1
  S  S109  1  0.083363  0.042795  0.613375  1
  S  S110  1  0.167118  0.167216  0.608876  1
  S  S111  1  0.250657  0.291520  0.606834  1
  S  S112  1  0.333980  0.416230  0.606808  1
  S  S113  1  0.417122  0.540974  0.608188  1
  S  S114  1  0.500149  0.665954  0.609738  1
  S  S115  1  0.583232  0.791188  0.610737  1
  S  S116  1  0.666159  0.916955  0.611025  1
  S  S117  1  0.251062  0.042797  0.612054  1
  S  S118  1  0.334074  0.167216  0.607599  1
  S  S119  1  0.417261  0.291683  0.605312  1
  S  S120  1  0.500393  0.416145  0.605415  1
  S  S121  1  0.583377  0.540855  0.607402  1
  S  S122  1  0.666290  0.665929  0.610086  1
  S  S123  1  0.749226  0.790822  0.612662  1
  S  S124  1  0.830722  0.918281  0.615021  1
  S  S125  1  0.417770  0.042496  0.609767  1
  S  S126  1  0.500598  0.167293  0.606209  1
  S  S127  1  0.583616  0.291735  0.604475  1
  S  S128  1  0.666652  0.416097  0.605329  1
  S  S129  1  0.749648  0.540740  0.608557  1
  S  S130  1  0.832459  0.665898  0.613645  1
  S  S131  1  0.912405  0.792952  0.622494  1
  S  S132  1  0.996587  0.919403  0.622256  1
  S  S133  1  0.583739  0.042401  0.608566  1
  S  S134  1  0.666820  0.167371  0.605962  1
  S  S135  1  0.749947  0.291699  0.604982  1
  S  S136  1  0.833046  0.415967  0.606753  1
  S  S137  1  0.916165  0.540186  0.611274  1
  S  S138  1  0.000658  0.661886  0.621753  1
  S  S139  1  0.749697  0.042841  0.609390  1
  S  S140  1  0.833322  0.167308  0.606982  1
  S  S141  1  0.916513  0.291560  0.606504  1
  S  S142  1  0.999959  0.415570  0.608599  1
  S  S143  1  0.916971  0.043015  0.611230  1
  S  S144  1  0.999966  0.167278  0.608536  1
