# generated using pymatgen
data_W48S95I
_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   W48S95I
_chemical_formula_sum   'W48 S95 I1'
_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  -0.002364  0.748836  0.491521  1
  W  W2  1  0.083333  0.877409  0.491434  1
  W  W3  1  -0.000131  0.500130  0.499974  1
  W  W4  1  0.083333  0.625153  0.496090  1
  W  W5  1  0.169031  0.748836  0.491521  1
  W  W6  1  0.249872  0.874938  0.496253  1
  W  W7  1  -0.000001  0.250222  0.501816  1
  W  W8  1  0.083333  0.375194  0.501397  1
  W  W9  1  0.166797  0.500130  0.499974  1
  W  W10  1  0.250713  0.624553  0.498336  1
  W  W11  1  0.334132  0.749689  0.498538  1
  W  W12  1  0.416658  0.874824  0.500370  1
  W  W13  1  -0.000110  0.000796  0.498140  1
  W  W14  1  0.083333  0.125377  0.500450  1
  W  W15  1  0.166668  0.250222  0.501816  1
  W  W16  1  0.250038  0.375145  0.501879  1
  W  W17  1  0.333516  0.499884  0.501385  1
  W  W18  1  0.416952  0.624842  0.501011  1
  W  W19  1  0.500157  0.749885  0.501542  1
  W  W20  1  0.583333  0.874860  0.501704  1
  W  W21  1  0.166776  0.000796  0.498140  1
  W  W22  1  0.250039  0.125237  0.501149  1
  W  W23  1  0.333310  0.250067  0.502422  1
  W  W24  1  0.416697  0.374995  0.502643  1
  W  W25  1  0.500077  0.499949  0.502434  1
  W  W26  1  0.583333  0.624898  0.502147  1
  W  W27  1  0.666510  0.749885  0.501542  1
  W  W28  1  0.750009  0.874824  0.500370  1
  W  W29  1  0.333180  0.000022  0.500143  1
  W  W30  1  0.416582  0.124940  0.502027  1
  W  W31  1  0.500024  0.249939  0.502815  1
  W  W32  1  0.583333  0.374922  0.502907  1
  W  W33  1  0.666590  0.499949  0.502434  1
  W  W34  1  0.749715  0.624842  0.501011  1
  W  W35  1  0.832535  0.749689  0.498538  1
  W  W36  1  0.916795  0.874938  0.496253  1
  W  W37  1  0.499950  -0.000149  0.501683  1
  W  W38  1  0.583333  0.124868  0.502472  1
  W  W39  1  0.666642  0.249939  0.502815  1
  W  W40  1  0.749969  0.374995  0.502643  1
  W  W41  1  0.833151  0.499884  0.501385  1
  W  W42  1  0.915953  0.624553  0.498336  1
  W  W43  1  0.666716  -0.000149  0.501683  1
  W  W44  1  0.750085  0.124940  0.502027  1
  W  W45  1  0.833357  0.250067  0.502422  1
  W  W46  1  0.916629  0.375145  0.501879  1
  W  W47  1  0.833487  0.000022  0.500143  1
  W  W48  1  0.916628  0.125237  0.501149  1
  S  S49  1  0.168898  0.919614  0.384613  1
  S  S50  1  0.083333  0.540510  0.387996  1
  S  S51  1  0.168603  0.663584  0.384652  1
  S  S52  1  0.254106  0.791793  0.384775  1
  S  S53  1  0.334585  0.917185  0.388271  1
  S  S54  1  0.083333  0.291762  0.391022  1
  S  S55  1  0.166856  0.416292  0.390423  1
  S  S56  1  0.250865  0.540549  0.389092  1
  S  S57  1  0.334870  0.665944  0.388370  1
  S  S58  1  0.418162  0.791624  0.389380  1
  S  S59  1  0.500392  0.916710  0.390641  1
  S  S60  1  0.083333  0.043139  0.387992  1
  S  S61  1  0.166910  0.167314  0.390453  1
  S  S62  1  0.250231  0.291765  0.391419  1
  S  S63  1  0.333704  0.416330  0.391267  1
  S  S64  1  0.417223  0.541237  0.390894  1
  S  S65  1  0.500533  0.666492  0.390856  1
  S  S66  1  0.583333  0.791602  0.390926  1
  S  S67  1  0.666275  0.916710  0.390641  1
  S  S68  1  0.250832  0.042823  0.389025  1
  S  S69  1  0.333667  0.167065  0.391207  1
  S  S70  1  0.416847  0.291667  0.392054  1
  S  S71  1  0.500147  0.416495  0.392038  1
  S  S72  1  0.583333  0.541477  0.391627  1
  S  S73  1  0.666134  0.666492  0.390856  1
  S  S74  1  0.748505  0.791624  0.389380  1
  S  S75  1  0.832082  0.917185  0.388271  1
  S  S76  1  0.417078  0.041934  0.390683  1
  S  S77  1  0.500123  0.166760  0.391871  1
  S  S78  1  0.583333  0.291631  0.392217  1
  S  S79  1  0.666520  0.416495  0.392038  1
  S  S80  1  0.749444  0.541237  0.390894  1
  S  S81  1  0.831796  0.665944  0.388370  1
  S  S82  1  0.912561  0.791793  0.384775  1
  S  S83  1  -0.002232  0.919614  0.384613  1
  S  S84  1  0.583333  0.041767  0.391353  1
  S  S85  1  0.666543  0.166760  0.391871  1
  S  S86  1  0.749820  0.291667  0.392054  1
  S  S87  1  0.832963  0.416330  0.391267  1
  S  S88  1  0.915802  0.540549  0.389092  1
  S  S89  1  -0.001936  0.663584  0.384652  1
  S  S90  1  0.749589  0.041934  0.390683  1
  S  S91  1  0.832999  0.167065  0.391207  1
  S  S92  1  0.916436  0.291765  0.391419  1
  S  S93  1  -0.000189  0.416292  0.390423  1
  S  S94  1  0.915835  0.042823  0.389025  1
  S  S95  1  -0.000244  0.167314  0.390453  1
  S  S96  1  0.083333  0.791710  0.596389  1
  S  S97  1  0.165264  0.915915  0.606095  1
  S  S98  1  0.083333  0.543099  0.609356  1
  S  S99  1  0.166493  0.668101  0.606134  1
  S  S100  1  0.248426  0.791068  0.606273  1
  S  S101  1  0.331874  0.915961  0.609632  1
  S  S102  1  0.083333  0.291990  0.612445  1
  S  S103  1  0.166483  0.417415  0.611821  1
  S  S104  1  0.249694  0.542276  0.610883  1
  S  S105  1  0.332776  0.666884  0.610330  1
  S  S106  1  0.415924  0.791519  0.611229  1
  S  S107  1  0.499484  0.916312  0.612062  1
  S  S108  1  0.083333  0.041270  0.609876  1
  S  S109  1  0.166480  0.166510  0.611917  1
  S  S110  1  0.249801  0.291885  0.612807  1
  S  S111  1  0.333105  0.416964  0.612798  1
  S  S112  1  0.416377  0.541900  0.612457  1
  S  S113  1  0.499710  0.666678  0.612501  1
  S  S114  1  0.583333  0.791568  0.612572  1
  S  S115  1  0.667182  0.916312  0.612062  1
  S  S116  1  0.249450  0.041227  0.610780  1
  S  S117  1  0.333040  0.166421  0.612656  1
  S  S118  1  0.416534  0.291630  0.613323  1
  S  S119  1  0.499917  0.416750  0.613399  1
  S  S120  1  0.583333  0.541761  0.613193  1
  S  S121  1  0.666957  0.666678  0.612501  1
  S  S122  1  0.750743  0.791519  0.611229  1
  S  S123  1  0.834793  0.915961  0.609632  1
  S  S124  1  0.416060  0.041134  0.611999  1
  S  S125  1  0.499810  0.166340  0.613106  1
  S  S126  1  0.583333  0.291555  0.613561  1
  S  S127  1  0.666750  0.416750  0.613399  1
  S  S128  1  0.750289  0.541900  0.612457  1
  S  S129  1  0.833891  0.666884  0.610330  1
  S  S130  1  0.918240  0.791068  0.606273  1
  S  S131  1  0.001403  0.915915  0.606095  1
  S  S132  1  0.583333  0.041216  0.612669  1
  S  S133  1  0.666857  0.166340  0.613106  1
  S  S134  1  0.750133  0.291630  0.613323  1
  S  S135  1  0.833562  0.416964  0.612798  1
  S  S136  1  0.916973  0.542276  0.610883  1
  S  S137  1  0.000174  0.668101  0.606134  1
  S  S138  1  0.750607  0.041134  0.611999  1
  S  S139  1  0.833627  0.166421  0.612656  1
  S  S140  1  0.916866  0.291885  0.612807  1
  S  S141  1  0.000184  0.417415  0.611821  1
  S  S142  1  0.917217  0.041227  0.610780  1
  S  S143  1  0.000187  0.166510  0.611917  1
  I  I144  1  0.083333  0.791674  0.347677  1
