# 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  0.001402  0.750712  0.511298  1
  W  W2  1  0.083333  0.873742  0.511663  1
  W  W3  1  -0.000157  0.499950  0.500207  1
  W  W4  1  0.083333  0.624095  0.505091  1
  W  W5  1  0.165265  0.750712  0.511298  1
  W  W6  1  0.250959  0.875409  0.504976  1
  W  W7  1  0.000099  0.249892  0.498417  1
  W  W8  1  0.083333  0.375076  0.498813  1
  W  W9  1  0.166823  0.499950  0.500207  1
  W  W10  1  0.249454  0.625414  0.501937  1
  W  W11  1  0.332734  0.750216  0.501794  1
  W  W12  1  0.416906  0.874777  0.499935  1
  W  W13  1  0.000086  -0.000640  0.502088  1
  W  W14  1  0.083333  0.124522  0.499619  1
  W  W15  1  0.166568  0.249891  0.498417  1
  W  W16  1  0.249983  0.375100  0.498226  1
  W  W17  1  0.333240  0.500393  0.498611  1
  W  W18  1  0.416283  0.625303  0.499096  1
  W  W19  1  0.499866  0.749855  0.498628  1
  W  W20  1  0.583333  0.874680  0.498479  1
  W  W21  1  0.166581  -0.000640  0.502088  1
  W  W22  1  0.249732  0.124769  0.498838  1
  W  W23  1  0.333179  0.249948  0.497675  1
  W  W24  1  0.416552  0.375236  0.497414  1
  W  W25  1  0.499926  0.500350  0.497668  1
  W  W26  1  0.583333  0.625182  0.498070  1
  W  W27  1  0.666800  0.749855  0.498628  1
  W  W28  1  0.749761  0.874777  0.499935  1
  W  W29  1  0.333369  0.000062  0.500004  1
  W  W30  1  0.416536  0.124898  0.497974  1
  W  W31  1  0.499909  0.250020  0.497202  1
  W  W32  1  0.583333  0.375287  0.497111  1
  W  W33  1  0.666740  0.500350  0.497668  1
  W  W34  1  0.750384  0.625303  0.499096  1
  W  W35  1  0.833933  0.750217  0.501793  1
  W  W36  1  0.915708  0.875409  0.504977  1
  W  W37  1  0.499958  -0.000264  0.498458  1
  W  W38  1  0.583333  0.124804  0.497607  1
  W  W39  1  0.666758  0.250019  0.497202  1
  W  W40  1  0.750115  0.375236  0.497414  1
  W  W41  1  0.833426  0.500393  0.498611  1
  W  W42  1  0.917213  0.625414  0.501937  1
  W  W43  1  0.666709  -0.000264  0.498458  1
  W  W44  1  0.750131  0.124898  0.497974  1
  W  W45  1  0.833487  0.249948  0.497676  1
  W  W46  1  0.916684  0.375100  0.498226  1
  W  W47  1  0.833297  0.000062  0.500003  1
  W  W48  1  0.916935  0.124769  0.498838  1
  W  W49  1  0.083333  0.792040  0.387659  1
  S  S50  1  0.165839  0.913464  0.394077  1
  S  S51  1  0.083333  0.542424  0.391014  1
  S  S52  1  0.163874  0.668853  0.394055  1
  S  S53  1  0.246390  0.792640  0.393877  1
  S  S54  1  0.332606  0.916186  0.390790  1
  S  S55  1  0.083333  0.291766  0.387887  1
  S  S56  1  0.166474  0.417255  0.388282  1
  S  S57  1  0.249199  0.542919  0.389434  1
  S  S58  1  0.331877  0.667402  0.390021  1
  S  S59  1  0.415288  0.791484  0.389208  1
  S  S60  1  0.499612  0.916161  0.388014  1
  S  S61  1  0.083333  0.040242  0.390384  1
  S  S62  1  0.166263  0.166064  0.388244  1
  S  S63  1  0.249609  0.291707  0.387462  1
  S  S64  1  0.332908  0.417280  0.387425  1
  S  S65  1  0.416083  0.542384  0.387686  1
  S  S66  1  0.499434  0.666800  0.387707  1
  S  S67  1  0.583333  0.791386  0.387660  1
  S  S68  1  0.667055  0.916161  0.388015  1
  S  S69  1  0.249112  0.040503  0.389511  1
  S  S70  1  0.332783  0.166188  0.387522  1
  S  S71  1  0.416343  0.291738  0.386904  1
  S  S72  1  0.499798  0.417129  0.386838  1
  S  S73  1  0.583333  0.542128  0.387061  1
  S  S74  1  0.667233  0.666800  0.387707  1
  S  S75  1  0.751379  0.791484  0.389208  1
  S  S76  1  0.834060  0.916186  0.390790  1
  S  S77  1  0.416183  0.041112  0.387999  1
  S  S78  1  0.499804  0.166333  0.387044  1
  S  S79  1  0.583333  0.291743  0.386757  1
  S  S80  1  0.666869  0.417129  0.386838  1
  S  S81  1  0.750584  0.542384  0.387686  1
  S  S82  1  0.834790  0.667402  0.390021  1
  S  S83  1  0.920276  0.792640  0.393877  1
  S  S84  1  0.000828  0.913464  0.394077  1
  S  S85  1  0.583333  0.041093  0.387493  1
  S  S86  1  0.666863  0.166332  0.387044  1
  S  S87  1  0.750324  0.291738  0.386904  1
  S  S88  1  0.833759  0.417280  0.387425  1
  S  S89  1  0.917468  0.542919  0.389434  1
  S  S90  1  0.002793  0.668853  0.394055  1
  S  S91  1  0.750484  0.041112  0.387999  1
  S  S92  1  0.833883  0.166188  0.387522  1
  S  S93  1  0.917057  0.291707  0.387463  1
  S  S94  1  0.000192  0.417255  0.388282  1
  S  S95  1  0.917555  0.040503  0.389511  1
  S  S96  1  0.000404  0.166064  0.388244  1
  S  S97  1  0.083333  0.791660  0.627480  1
  S  S98  1  0.169659  0.917977  0.616969  1
  S  S99  1  0.083333  0.539402  0.612538  1
  S  S100  1  0.166608  0.663889  0.616846  1
  S  S101  1  0.252834  0.793074  0.616716  1
  S  S102  1  0.335729  0.917706  0.612295  1
  S  S103  1  0.083333  0.291543  0.609144  1
  S  S104  1  0.166957  0.416082  0.609786  1
  S  S105  1  0.250573  0.541200  0.610920  1
  S  S106  1  0.333723  0.666553  0.611616  1
  S  S107  1  0.417548  0.791418  0.610767  1
  S  S108  1  0.500663  0.916602  0.609693  1
  S  S109  1  0.083333  0.041863  0.611940  1
  S  S110  1  0.166715  0.166733  0.609635  1
  S  S111  1  0.250133  0.291614  0.608608  1
  S  S112  1  0.333540  0.416687  0.608620  1
  S  S113  1  0.416863  0.541721  0.609144  1
  S  S114  1  0.500178  0.666605  0.609310  1
  S  S115  1  0.583333  0.791405  0.609255  1
  S  S116  1  0.666003  0.916602  0.609693  1
  S  S117  1  0.250376  0.042231  0.610954  1
  S  S118  1  0.333396  0.166788  0.608691  1
  S  S119  1  0.416687  0.291781  0.607828  1
  S  S120  1  0.500031  0.416837  0.607858  1
  S  S121  1  0.583333  0.541772  0.608422  1
  S  S122  1  0.666489  0.666605  0.609310  1
  S  S123  1  0.749119  0.791418  0.610767  1
  S  S124  1  0.830937  0.917706  0.612295  1
  S  S125  1  0.417238  0.042048  0.609485  1
  S  S126  1  0.500068  0.166785  0.608028  1
  S  S127  1  0.583333  0.291820  0.607497  1
  S  S128  1  0.666636  0.416837  0.607859  1
  S  S129  1  0.749804  0.541722  0.609144  1
  S  S130  1  0.832944  0.666553  0.611616  1
  S  S131  1  0.913833  0.793074  0.616716  1
  S  S132  1  -0.002992  0.917977  0.616969  1
  S  S133  1  0.583333  0.041691  0.608724  1
  S  S134  1  0.666598  0.166785  0.608028  1
  S  S135  1  0.749980  0.291781  0.607828  1
  S  S136  1  0.833127  0.416687  0.608620  1
  S  S137  1  0.916093  0.541199  0.610920  1
  S  S138  1  0.000059  0.663888  0.616846  1
  S  S139  1  0.749429  0.042048  0.609485  1
  S  S140  1  0.833271  0.166788  0.608691  1
  S  S141  1  0.916534  0.291614  0.608609  1
  S  S142  1  -0.000290  0.416082  0.609786  1
  S  S143  1  0.916291  0.042231  0.610954  1
  S  S144  1  -0.000048  0.166733  0.609635  1
