# 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  0.001146  0.750555  0.510941  1
  W  W2  1  0.083333  0.873999  0.511160  1
  W  W3  1  -0.000205  0.499830  0.500143  1
  W  W4  1  0.083333  0.623916  0.504783  1
  W  W5  1  0.165521  0.750556  0.510943  1
  W  W6  1  0.251098  0.875501  0.504567  1
  W  W7  1  0.000062  0.249966  0.498573  1
  W  W8  1  0.083333  0.375046  0.498922  1
  W  W9  1  0.166872  0.499830  0.500144  1
  W  W10  1  0.249533  0.625273  0.501741  1
  W  W11  1  0.332860  0.750183  0.501567  1
  W  W12  1  0.416997  0.874796  0.499788  1
  W  W13  1  -0.000008  -0.000459  0.501853  1
  W  W14  1  0.083333  0.124744  0.499627  1
  W  W15  1  0.166605  0.249966  0.498573  1
  W  W16  1  0.250041  0.375053  0.498384  1
  W  W17  1  0.333307  0.500255  0.498719  1
  W  W18  1  0.416400  0.625183  0.499179  1
  W  W19  1  0.499918  0.749800  0.498664  1
  W  W20  1  0.583333  0.874683  0.498469  1
  W  W21  1  0.166675  -0.000458  0.501853  1
  W  W22  1  0.249828  0.124919  0.498882  1
  W  W23  1  0.333244  0.249994  0.497858  1
  W  W24  1  0.416607  0.375185  0.497662  1
  W  W25  1  0.499953  0.500237  0.497952  1
  W  W26  1  0.583333  0.625063  0.498303  1
  W  W27  1  0.666749  0.749800  0.498663  1
  W  W28  1  0.749670  0.874796  0.499787  1
  W  W29  1  0.333457  0.000192  0.499878  1
  W  W30  1  0.416583  0.124997  0.498098  1
  W  W31  1  0.499963  0.250056  0.497424  1
  W  W32  1  0.583333  0.375192  0.497404  1
  W  W33  1  0.666714  0.500237  0.497952  1
  W  W34  1  0.750267  0.625183  0.499178  1
  W  W35  1  0.833807  0.750183  0.501566  1
  W  W36  1  0.915568  0.875500  0.504565  1
  W  W37  1  0.500001  -0.000199  0.498508  1
  W  W38  1  0.583333  0.124877  0.497780  1
  W  W39  1  0.666704  0.250056  0.497423  1
  W  W40  1  0.750059  0.375185  0.497662  1
  W  W41  1  0.833360  0.500255  0.498720  1
  W  W42  1  0.917134  0.625273  0.501739  1
  W  W43  1  0.666666  -0.000199  0.498509  1
  W  W44  1  0.750084  0.124997  0.498098  1
  W  W45  1  0.833422  0.249995  0.497857  1
  W  W46  1  0.916625  0.375053  0.498383  1
  W  W47  1  0.833210  0.000193  0.499877  1
  W  W48  1  0.916838  0.124919  0.498881  1
  W  W49  1  0.083334  0.791942  0.388153  1
  S  S50  1  0.165966  0.913766  0.393821  1
  S  S51  1  0.083333  0.542183  0.390902  1
  S  S52  1  0.164038  0.668621  0.393853  1
  S  S53  1  0.246634  0.792594  0.393637  1
  S  S54  1  0.332823  0.916330  0.390606  1
  S  S55  1  0.083334  0.291781  0.388004  1
  S  S56  1  0.166538  0.417079  0.388318  1
  S  S57  1  0.249344  0.542688  0.389384  1
  S  S58  1  0.332113  0.667244  0.389978  1
  S  S59  1  0.415501  0.791457  0.389131  1
  S  S60  1  0.499726  0.916247  0.387998  1
  S  S61  1  0.083333  0.040556  0.390334  1
  S  S62  1  0.166328  0.166266  0.388279  1
  S  S63  1  0.249693  0.291700  0.387566  1
  S  S64  1  0.333002  0.417155  0.387532  1
  S  S65  1  0.416233  0.542212  0.387808  1
  S  S66  1  0.499545  0.666672  0.387825  1
  S  S67  1  0.583333  0.791325  0.387710  1
  S  S68  1  0.666940  0.916247  0.387997  1
  S  S69  1  0.249257  0.040763  0.389404  1
  S  S70  1  0.332887  0.166335  0.387553  1
  S  S71  1  0.416424  0.291751  0.387019  1
  S  S72  1  0.499851  0.417030  0.387004  1
  S  S73  1  0.583334  0.541996  0.387273  1
  S  S74  1  0.667121  0.666672  0.387825  1
  S  S75  1  0.751165  0.791456  0.389130  1
  S  S76  1  0.833844  0.916331  0.390604  1
  S  S77  1  0.416313  0.041307  0.387989  1
  S  S78  1  0.499864  0.166441  0.387131  1
  S  S79  1  0.583333  0.291756  0.386826  1
  S  S80  1  0.666816  0.417031  0.387005  1
  S  S81  1  0.750433  0.542212  0.387809  1
  S  S82  1  0.834553  0.667244  0.389977  1
  S  S83  1  0.920032  0.792593  0.393636  1
  S  S84  1  0.000700  0.913765  0.393821  1
  S  S85  1  0.583334  0.041200  0.387546  1
  S  S86  1  0.666802  0.166441  0.387131  1
  S  S87  1  0.750242  0.291751  0.387018  1
  S  S88  1  0.833664  0.417155  0.387532  1
  S  S89  1  0.917323  0.542688  0.389383  1
  S  S90  1  0.002629  0.668621  0.393852  1
  S  S91  1  0.750353  0.041307  0.387989  1
  S  S92  1  0.833779  0.166335  0.387553  1
  S  S93  1  0.916974  0.291700  0.387566  1
  S  S94  1  0.000128  0.417079  0.388318  1
  S  S95  1  0.917411  0.040763  0.389404  1
  S  S96  1  0.000338  0.166267  0.388279  1
  S  S97  1  0.083333  0.791677  0.626883  1
  S  S98  1  0.169748  0.918065  0.616457  1
  S  S99  1  0.083333  0.539306  0.612345  1
  S  S100  1  0.166620  0.663760  0.616452  1
  S  S101  1  0.252938  0.793139  0.616274  1
  S  S102  1  0.335794  0.917762  0.612011  1
  S  S103  1  0.083333  0.291585  0.609341  1
  S  S104  1  0.166972  0.416043  0.609891  1
  S  S105  1  0.250603  0.541104  0.610829  1
  S  S106  1  0.333751  0.666506  0.611384  1
  S  S107  1  0.417594  0.791429  0.610618  1
  S  S108  1  0.500669  0.916634  0.609671  1
  S  S109  1  0.083333  0.041990  0.611638  1
  S  S110  1  0.166762  0.166841  0.609744  1
  S  S111  1  0.250200  0.291611  0.608864  1
  S  S112  1  0.333565  0.416626  0.608863  1
  S  S113  1  0.416888  0.541618  0.609328  1
  S  S114  1  0.500196  0.666560  0.609463  1
  S  S115  1  0.583333  0.791392  0.609290  1
  S  S116  1  0.665999  0.916633  0.609671  1
  S  S117  1  0.250455  0.042349  0.610806  1
  S  S118  1  0.333457  0.166856  0.608872  1
  S  S119  1  0.416745  0.291756  0.608148  1
  S  S120  1  0.500057  0.416730  0.608218  1
  S  S121  1  0.583332  0.541678  0.608739  1
  S  S122  1  0.666471  0.666560  0.609463  1
  S  S123  1  0.749073  0.791429  0.610616  1
  S  S124  1  0.830872  0.917762  0.612010  1
  S  S125  1  0.417260  0.042127  0.609528  1
  S  S126  1  0.500095  0.166828  0.608282  1
  S  S127  1  0.583334  0.291788  0.607897  1
  S  S128  1  0.666610  0.416731  0.608218  1
  S  S129  1  0.749779  0.541618  0.609329  1
  S  S130  1  0.832917  0.666505  0.611383  1
  S  S131  1  0.913730  0.793138  0.616274  1
  S  S132  1  -0.003082  0.918064  0.616457  1
  S  S133  1  0.583333  0.041714  0.608852  1
  S  S134  1  0.666572  0.166828  0.608283  1
  S  S135  1  0.749922  0.291756  0.608148  1
  S  S136  1  0.833101  0.416626  0.608863  1
  S  S137  1  0.916065  0.541104  0.610828  1
  S  S138  1  0.000047  0.663760  0.616451  1
  S  S139  1  0.749407  0.042127  0.609529  1
  S  S140  1  0.833210  0.166857  0.608872  1
  S  S141  1  0.916466  0.291611  0.608863  1
  S  S142  1  -0.000305  0.416043  0.609891  1
  S  S143  1  0.916212  0.042349  0.610806  1
  S  S144  1  -0.000096  0.166842  0.609743  1
