# 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  0.001230  0.750124  0.512654  1
  W  W2  1  0.083331  0.872672  0.507782  1
  W  W3  1  -0.000127  0.499657  0.500644  1
  W  W4  1  0.083336  0.623992  0.506022  1
  W  W5  1  0.165432  0.750123  0.512637  1
  W  W6  1  0.249964  0.875834  0.504842  1
  W  W7  1  -0.000016  0.249818  0.498667  1
  W  W8  1  0.083334  0.374757  0.499065  1
  W  W9  1  0.166796  0.499656  0.500646  1
  W  W10  1  0.249369  0.625225  0.502202  1
  W  W11  1  0.331957  0.750512  0.501804  1
  W  W12  1  0.416486  0.875186  0.500315  1
  W  W13  1  0.000285  -0.000434  0.502376  1
  W  W14  1  0.083334  0.124759  0.499950  1
  W  W15  1  0.166683  0.249818  0.498666  1
  W  W16  1  0.250091  0.374882  0.498272  1
  W  W17  1  0.333234  0.500180  0.498344  1
  W  W18  1  0.416257  0.625401  0.498623  1
  W  W19  1  0.499669  0.750225  0.498414  1
  W  W20  1  0.583333  0.875119  0.498792  1
  W  W21  1  0.166381  -0.000435  0.502374  1
  W  W22  1  0.249946  0.124814  0.499254  1
  W  W23  1  0.333357  0.249972  0.497795  1
  W  W24  1  0.416685  0.375177  0.497193  1
  W  W25  1  0.499927  0.500361  0.497115  1
  W  W26  1  0.583334  0.625342  0.497443  1
  W  W27  1  0.666998  0.750225  0.498413  1
  W  W28  1  0.750180  0.875187  0.500315  1
  W  W29  1  0.333356  0.000166  0.500514  1
  W  W30  1  0.416711  0.125116  0.498246  1
  W  W31  1  0.500032  0.250170  0.497170  1
  W  W32  1  0.583334  0.375293  0.496822  1
  W  W33  1  0.666741  0.500362  0.497115  1
  W  W34  1  0.750411  0.625402  0.498621  1
  W  W35  1  0.834710  0.750513  0.501803  1
  W  W36  1  0.916701  0.875838  0.504846  1
  W  W37  1  0.500009  0.000110  0.498843  1
  W  W38  1  0.583333  0.125146  0.497760  1
  W  W39  1  0.666635  0.250170  0.497170  1
  W  W40  1  0.749982  0.375177  0.497193  1
  W  W41  1  0.833433  0.500180  0.498342  1
  W  W42  1  0.917301  0.625227  0.502200  1
  W  W43  1  0.666657  0.000111  0.498844  1
  W  W44  1  0.749956  0.125116  0.498247  1
  W  W45  1  0.833310  0.249972  0.497795  1
  W  W46  1  0.916576  0.374882  0.498272  1
  W  W47  1  0.833310  0.000168  0.500515  1
  W  W48  1  0.916720  0.124814  0.499255  1
  W  W49  1  0.083305  0.781791  0.376517  1
  S  S50  1  0.164718  0.913591  0.394115  1
  S  S51  1  0.083334  0.542371  0.391797  1
  S  S52  1  0.162812  0.669867  0.395203  1
  S  S53  1  0.244006  0.793026  0.394816  1
  S  S54  1  0.332104  0.916423  0.391099  1
  S  S55  1  0.083333  0.291538  0.388041  1
  S  S56  1  0.166450  0.416989  0.388518  1
  S  S57  1  0.248965  0.542802  0.389589  1
  S  S58  1  0.331416  0.667658  0.390174  1
  S  S59  1  0.414684  0.791926  0.389454  1
  S  S60  1  0.499466  0.916536  0.388537  1
  S  S61  1  0.083333  0.040462  0.390724  1
  S  S62  1  0.166414  0.166084  0.388520  1
  S  S63  1  0.249704  0.291533  0.387447  1
  S  S64  1  0.332922  0.417025  0.387130  1
  S  S65  1  0.415998  0.542359  0.387222  1
  S  S66  1  0.499344  0.667170  0.387354  1
  S  S67  1  0.583333  0.791922  0.387823  1
  S  S68  1  0.667200  0.916537  0.388537  1
  S  S69  1  0.249128  0.040589  0.389928  1
  S  S70  1  0.332927  0.166241  0.387652  1
  S  S71  1  0.416439  0.291678  0.386601  1
  S  S72  1  0.499830  0.417029  0.386259  1
  S  S73  1  0.583334  0.542173  0.386419  1
  S  S74  1  0.667323  0.667171  0.387353  1
  S  S75  1  0.751983  0.791927  0.389454  1
  S  S76  1  0.834562  0.916425  0.391101  1
  S  S77  1  0.416169  0.041323  0.388402  1
  S  S78  1  0.499854  0.166519  0.386904  1
  S  S79  1  0.583333  0.291785  0.386259  1
  S  S80  1  0.666837  0.417029  0.386259  1
  S  S81  1  0.750670  0.542359  0.387221  1
  S  S82  1  0.835252  0.667660  0.390172  1
  S  S83  1  0.922665  0.793031  0.394821  1
  S  S84  1  0.001948  0.913593  0.394117  1
  S  S85  1  0.583333  0.041424  0.387687  1
  S  S86  1  0.666813  0.166519  0.386904  1
  S  S87  1  0.750228  0.291679  0.386601  1
  S  S88  1  0.833745  0.417026  0.387129  1
  S  S89  1  0.917703  0.542803  0.389586  1
  S  S90  1  0.003864  0.669872  0.395205  1
  S  S91  1  0.750497  0.041324  0.388403  1
  S  S92  1  0.833740  0.166241  0.387652  1
  S  S93  1  0.916963  0.291533  0.387448  1
  S  S94  1  0.000217  0.416989  0.388518  1
  S  S95  1  0.917538  0.040590  0.389929  1
  S  S96  1  0.000253  0.166084  0.388521  1
  S  S97  1  0.083335  0.791977  0.624184  1
  S  S98  1  0.167278  0.917571  0.615838  1
  S  S99  1  0.083334  0.539003  0.613392  1
  S  S100  1  0.167168  0.663673  0.617798  1
  S  S101  1  0.252456  0.793245  0.617585  1
  S  S102  1  0.334922  0.917734  0.612854  1
  S  S103  1  0.083334  0.291328  0.609507  1
  S  S104  1  0.167074  0.415704  0.610040  1
  S  S105  1  0.250847  0.540956  0.610881  1
  S  S106  1  0.333782  0.666619  0.611308  1
  S  S107  1  0.417107  0.791535  0.610446  1
  S  S108  1  0.500475  0.916932  0.609969  1
  S  S109  1  0.083334  0.042192  0.612204  1
  S  S110  1  0.166868  0.166826  0.609983  1
  S  S111  1  0.250340  0.291539  0.608915  1
  S  S112  1  0.333762  0.416551  0.608558  1
  S  S113  1  0.416977  0.541714  0.608598  1
  S  S114  1  0.500186  0.666722  0.608690  1
  S  S115  1  0.583333  0.791601  0.609043  1
  S  S116  1  0.666191  0.916932  0.609969  1
  S  S117  1  0.250318  0.042227  0.611305  1
  S  S118  1  0.333627  0.166966  0.609078  1
  S  S119  1  0.416910  0.291885  0.608026  1
  S  S120  1  0.500131  0.416925  0.607672  1
  S  S121  1  0.583334  0.541864  0.607813  1
  S  S122  1  0.666483  0.666722  0.608689  1
  S  S123  1  0.749559  0.791535  0.610445  1
  S  S124  1  0.831742  0.917736  0.612857  1
  S  S125  1  0.417256  0.042329  0.609881  1
  S  S126  1  0.500191  0.167123  0.608408  1
  S  S127  1  0.583334  0.292037  0.607719  1
  S  S128  1  0.666537  0.416925  0.607672  1
  S  S129  1  0.749692  0.541715  0.608597  1
  S  S130  1  0.832887  0.666620  0.611307  1
  S  S131  1  0.914204  0.793249  0.617592  1
  S  S132  1  -0.000611  0.917573  0.615839  1
  S  S133  1  0.583333  0.042154  0.609147  1
  S  S134  1  0.666475  0.167124  0.608408  1
  S  S135  1  0.749757  0.291886  0.608026  1
  S  S136  1  0.832905  0.416553  0.608557  1
  S  S137  1  0.915820  0.540957  0.610877  1
  S  S138  1  -0.000498  0.663668  0.617803  1
  S  S139  1  0.749410  0.042330  0.609883  1
  S  S140  1  0.833039  0.166967  0.609078  1
  S  S141  1  0.916327  0.291540  0.608915  1
  S  S142  1  -0.000407  0.415705  0.610040  1
  S  S143  1  0.916348  0.042228  0.611306  1
  S  S144  1  -0.000200  0.166826  0.609983  1
