# 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  0.001523  0.750745  0.511269  1
  W  W2  1  0.083333  0.873575  0.511471  1
  W  W3  1  -0.000146  0.499957  0.500191  1
  W  W4  1  0.083333  0.624153  0.505112  1
  W  W5  1  0.165143  0.750745  0.511269  1
  W  W6  1  0.250874  0.875385  0.504834  1
  W  W7  1  0.000098  0.249867  0.498337  1
  W  W8  1  0.083334  0.375080  0.498705  1
  W  W9  1  0.166812  0.499958  0.500191  1
  W  W10  1  0.249447  0.625450  0.501869  1
  W  W11  1  0.332669  0.750223  0.501546  1
  W  W12  1  0.416885  0.874778  0.499738  1
  W  W13  1  0.000110  -0.000666  0.502050  1
  W  W14  1  0.083333  0.124515  0.499545  1
  W  W15  1  0.166569  0.249867  0.498337  1
  W  W16  1  0.249960  0.375084  0.498246  1
  W  W17  1  0.333224  0.500414  0.498641  1
  W  W18  1  0.416273  0.625328  0.499023  1
  W  W19  1  0.499830  0.749871  0.498398  1
  W  W20  1  0.583334  0.874693  0.498343  1
  W  W21  1  0.166556  -0.000666  0.502050  1
  W  W22  1  0.249707  0.124738  0.498868  1
  W  W23  1  0.333175  0.249939  0.497842  1
  W  W24  1  0.416530  0.375241  0.497602  1
  W  W25  1  0.499930  0.500356  0.497815  1
  W  W26  1  0.583333  0.625221  0.498030  1
  W  W27  1  0.666837  0.749871  0.498398  1
  W  W28  1  0.749782  0.874778  0.499739  1
  W  W29  1  0.333340  0.000041  0.500021  1
  W  W30  1  0.416539  0.124896  0.498185  1
  W  W31  1  0.499904  0.250041  0.497424  1
  W  W32  1  0.583333  0.375283  0.497343  1
  W  W33  1  0.666736  0.500356  0.497816  1
  W  W34  1  0.750394  0.625328  0.499023  1
  W  W35  1  0.833998  0.750223  0.501546  1
  W  W36  1  0.915793  0.875385  0.504835  1
  W  W37  1  0.499908  -0.000256  0.498534  1
  W  W38  1  0.583333  0.124807  0.497868  1
  W  W39  1  0.666762  0.250041  0.497423  1
  W  W40  1  0.750137  0.375242  0.497602  1
  W  W41  1  0.833443  0.500414  0.498641  1
  W  W42  1  0.917220  0.625450  0.501869  1
  W  W43  1  0.666759  -0.000256  0.498534  1
  W  W44  1  0.750127  0.124897  0.498185  1
  W  W45  1  0.833492  0.249939  0.497842  1
  W  W46  1  0.916707  0.375084  0.498246  1
  W  W47  1  0.833326  0.000041  0.500021  1
  W  W48  1  0.916960  0.124737  0.498868  1
  W  W49  1  0.083333  0.791898  0.387133  1
  S  S50  1  0.165806  0.913474  0.393914  1
  S  S51  1  0.083333  0.542476  0.390998  1
  S  S52  1  0.163812  0.668856  0.393953  1
  S  S53  1  0.246238  0.792665  0.393635  1
  S  S54  1  0.332554  0.916210  0.390642  1
  S  S55  1  0.083334  0.291750  0.387749  1
  S  S56  1  0.166507  0.417261  0.388209  1
  S  S57  1  0.249209  0.542916  0.389395  1
  S  S58  1  0.331858  0.667378  0.389826  1
  S  S59  1  0.415249  0.791499  0.388941  1
  S  S60  1  0.499620  0.916245  0.387904  1
  S  S61  1  0.083333  0.040223  0.390274  1
  S  S62  1  0.166304  0.166036  0.388160  1
  S  S63  1  0.249668  0.291673  0.387482  1
  S  S64  1  0.332910  0.417256  0.387492  1
  S  S65  1  0.416115  0.542341  0.387706  1
  S  S66  1  0.499448  0.666773  0.387571  1
  S  S67  1  0.583333  0.791420  0.387442  1
  S  S68  1  0.667048  0.916245  0.387904  1
  S  S69  1  0.249097  0.040493  0.389474  1
  S  S70  1  0.332828  0.166193  0.387649  1
  S  S71  1  0.416364  0.291738  0.387078  1
  S  S72  1  0.499799  0.417110  0.387007  1
  S  S73  1  0.583333  0.542094  0.387159  1
  S  S74  1  0.667219  0.666773  0.387571  1
  S  S75  1  0.751418  0.791498  0.388941  1
  S  S76  1  0.834113  0.916210  0.390642  1
  S  S77  1  0.416170  0.041167  0.388081  1
  S  S78  1  0.499816  0.166347  0.387262  1
  S  S79  1  0.583333  0.291757  0.386940  1
  S  S80  1  0.666867  0.417110  0.387008  1
  S  S81  1  0.750551  0.542341  0.387706  1
  S  S82  1  0.834809  0.667378  0.389827  1
  S  S83  1  0.920429  0.792664  0.393635  1
  S  S84  1  0.000861  0.913474  0.393914  1
  S  S85  1  0.583334  0.041143  0.387655  1
  S  S86  1  0.666850  0.166347  0.387261  1
  S  S87  1  0.750303  0.291739  0.387078  1
  S  S88  1  0.833756  0.417256  0.387492  1
  S  S89  1  0.917458  0.542916  0.389395  1
  S  S90  1  0.002853  0.668854  0.393953  1
  S  S91  1  0.750497  0.041167  0.388082  1
  S  S92  1  0.833839  0.166193  0.387649  1
  S  S93  1  0.916999  0.291674  0.387482  1
  S  S94  1  0.000160  0.417261  0.388209  1
  S  S95  1  0.917569  0.040493  0.389474  1
  S  S96  1  0.000363  0.166036  0.388160  1
  S  S97  1  0.083333  0.791653  0.627578  1
  S  S98  1  0.169570  0.917898  0.616908  1
  S  S99  1  0.083334  0.539437  0.612568  1
  S  S100  1  0.166641  0.663956  0.616890  1
  S  S101  1  0.252799  0.793040  0.616623  1
  S  S102  1  0.335682  0.917622  0.612202  1
  S  S103  1  0.083334  0.291538  0.609047  1
  S  S104  1  0.166902  0.416089  0.609783  1
  S  S105  1  0.250543  0.541261  0.610946  1
  S  S106  1  0.333693  0.666631  0.611534  1
  S  S107  1  0.417481  0.791401  0.610566  1
  S  S108  1  0.500625  0.916531  0.609634  1
  S  S109  1  0.083333  0.041842  0.611950  1
  S  S110  1  0.166680  0.166732  0.609625  1
  S  S111  1  0.250051  0.291598  0.608699  1
  S  S112  1  0.333449  0.416719  0.608734  1
  S  S113  1  0.416818  0.541789  0.609213  1
  S  S114  1  0.500156  0.666688  0.609247  1
  S  S115  1  0.583333  0.791412  0.609047  1
  S  S116  1  0.666042  0.916531  0.609633  1
  S  S117  1  0.250306  0.042172  0.611015  1
  S  S118  1  0.333333  0.166753  0.608854  1
  S  S119  1  0.416655  0.291788  0.608080  1
  S  S120  1  0.500005  0.416859  0.608098  1
  S  S121  1  0.583333  0.541865  0.608550  1
  S  S122  1  0.666511  0.666688  0.609246  1
  S  S123  1  0.749186  0.791401  0.610566  1
  S  S124  1  0.830984  0.917621  0.612202  1
  S  S125  1  0.417162  0.041990  0.609648  1
  S  S126  1  0.500038  0.166789  0.608302  1
  S  S127  1  0.583333  0.291842  0.607782  1
  S  S128  1  0.666660  0.416859  0.608097  1
  S  S129  1  0.749849  0.541789  0.609213  1
  S  S130  1  0.832974  0.666630  0.611534  1
  S  S131  1  0.913868  0.793040  0.616623  1
  S  S132  1  -0.002903  0.917898  0.616909  1
  S  S133  1  0.583334  0.041626  0.608868  1
  S  S134  1  0.666628  0.166789  0.608302  1
  S  S135  1  0.750012  0.291788  0.608080  1
  S  S136  1  0.833218  0.416718  0.608735  1
  S  S137  1  0.916123  0.541261  0.610947  1
  S  S138  1  0.000026  0.663955  0.616890  1
  S  S139  1  0.749505  0.041990  0.609648  1
  S  S140  1  0.833334  0.166753  0.608855  1
  S  S141  1  0.916615  0.291598  0.608699  1
  S  S142  1  -0.000235  0.416089  0.609784  1
  S  S143  1  0.916361  0.042172  0.611016  1
  S  S144  1  -0.000014  0.166732  0.609625  1
