# 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  -0.002349  0.748826  0.492452  1
  W  W2  1  0.083334  0.877418  0.492319  1
  W  W3  1  -0.000180  0.499972  0.499945  1
  W  W4  1  0.083333  0.625100  0.496349  1
  W  W5  1  0.169016  0.748827  0.492452  1
  W  W6  1  0.249896  0.874963  0.496552  1
  W  W7  1  -0.000053  0.250371  0.501601  1
  W  W8  1  0.083333  0.375224  0.501272  1
  W  W9  1  0.166847  0.499972  0.499946  1
  W  W10  1  0.250838  0.624385  0.498534  1
  W  W11  1  0.334296  0.749633  0.498740  1
  W  W12  1  0.416801  0.874869  0.500275  1
  W  W13  1  -0.000190  0.001020  0.498268  1
  W  W14  1  0.083333  0.125636  0.500357  1
  W  W15  1  0.166719  0.250371  0.501601  1
  W  W16  1  0.250093  0.375103  0.501725  1
  W  W17  1  0.333680  0.499745  0.501305  1
  W  W18  1  0.417076  0.624652  0.500937  1
  W  W19  1  0.500233  0.749740  0.501412  1
  W  W20  1  0.583333  0.874881  0.501575  1
  W  W21  1  0.166857  0.001020  0.498268  1
  W  W22  1  0.250073  0.125468  0.501045  1
  W  W23  1  0.333413  0.250182  0.502228  1
  W  W24  1  0.416815  0.374894  0.502496  1
  W  W25  1  0.500130  0.499727  0.502232  1
  W  W26  1  0.583334  0.624698  0.501940  1
  W  W27  1  0.666434  0.749740  0.501413  1
  W  W28  1  0.749866  0.874869  0.500276  1
  W  W29  1  0.333333  0.000181  0.500069  1
  W  W30  1  0.416689  0.125072  0.501885  1
  W  W31  1  0.500038  0.249940  0.502695  1
  W  W32  1  0.583333  0.374836  0.502776  1
  W  W33  1  0.666537  0.499727  0.502232  1
  W  W34  1  0.749591  0.624652  0.500938  1
  W  W35  1  0.832371  0.749633  0.498740  1
  W  W36  1  0.916771  0.874963  0.496552  1
  W  W37  1  0.499978  -0.000054  0.501506  1
  W  W38  1  0.583333  0.124972  0.502269  1
  W  W39  1  0.666628  0.249940  0.502695  1
  W  W40  1  0.749851  0.374894  0.502496  1
  W  W41  1  0.832986  0.499745  0.501305  1
  W  W42  1  0.915829  0.624385  0.498534  1
  W  W43  1  0.666689  -0.000053  0.501506  1
  W  W44  1  0.749977  0.125072  0.501886  1
  W  W45  1  0.833253  0.250182  0.502229  1
  W  W46  1  0.916574  0.375103  0.501725  1
  W  W47  1  0.833333  0.000181  0.500070  1
  W  W48  1  0.916594  0.125468  0.501045  1
  S  S49  1  0.168802  0.919655  0.385201  1
  S  S50  1  0.083333  0.540473  0.388139  1
  S  S51  1  0.168684  0.663629  0.385259  1
  S  S52  1  0.254059  0.791707  0.385401  1
  S  S53  1  0.334569  0.917217  0.388391  1
  S  S54  1  0.083333  0.291880  0.390768  1
  S  S55  1  0.166906  0.416216  0.390227  1
  S  S56  1  0.250972  0.540403  0.389168  1
  S  S57  1  0.334956  0.665848  0.388561  1
  S  S58  1  0.418243  0.791578  0.389439  1
  S  S59  1  0.500469  0.916789  0.390451  1
  S  S60  1  0.083333  0.043336  0.388112  1
  S  S61  1  0.166949  0.167516  0.390241  1
  S  S62  1  0.250316  0.291818  0.391112  1
  S  S63  1  0.333827  0.416207  0.391089  1
  S  S64  1  0.417321  0.541049  0.390707  1
  S  S65  1  0.500586  0.666330  0.390700  1
  S  S66  1  0.583333  0.791569  0.390813  1
  S  S67  1  0.666198  0.916790  0.390452  1
  S  S68  1  0.250919  0.043025  0.389056  1
  S  S69  1  0.333765  0.167214  0.390997  1
  S  S70  1  0.416954  0.291667  0.391730  1
  S  S71  1  0.500207  0.416311  0.391709  1
  S  S72  1  0.583333  0.541255  0.391354  1
  S  S73  1  0.666082  0.666330  0.390700  1
  S  S74  1  0.748423  0.791578  0.389439  1
  S  S75  1  0.832098  0.917218  0.388391  1
  S  S76  1  0.417174  0.042100  0.390442  1
  S  S77  1  0.500171  0.166865  0.391529  1
  S  S78  1  0.583333  0.291588  0.391954  1
  S  S79  1  0.666459  0.416311  0.391709  1
  S  S80  1  0.749345  0.541049  0.390707  1
  S  S81  1  0.831712  0.665848  0.388561  1
  S  S82  1  0.912608  0.791708  0.385402  1
  S  S83  1  -0.002135  0.919655  0.385201  1
  S  S84  1  0.583333  0.041894  0.391081  1
  S  S85  1  0.666495  0.166864  0.391529  1
  S  S86  1  0.749713  0.291667  0.391730  1
  S  S87  1  0.832840  0.416207  0.391089  1
  S  S88  1  0.915694  0.540403  0.389168  1
  S  S89  1  -0.002018  0.663630  0.385259  1
  S  S90  1  0.749493  0.042101  0.390443  1
  S  S91  1  0.832901  0.167214  0.390997  1
  S  S92  1  0.916350  0.291818  0.391113  1
  S  S93  1  -0.000239  0.416216  0.390227  1
  S  S94  1  0.915747  0.043025  0.389056  1
  S  S95  1  -0.000282  0.167516  0.390241  1
  S  S96  1  0.083333  0.791731  0.597407  1
  S  S97  1  0.165408  0.916245  0.606383  1
  S  S98  1  0.083333  0.542843  0.609328  1
  S  S99  1  0.166668  0.667824  0.606447  1
  S  S100  1  0.248748  0.791050  0.606619  1
  S  S101  1  0.332120  0.916124  0.609568  1
  S  S102  1  0.083333  0.292054  0.612321  1
  S  S103  1  0.166550  0.417256  0.611811  1
  S  S104  1  0.249854  0.541976  0.610873  1
  S  S105  1  0.333081  0.666679  0.610354  1
  S  S106  1  0.416219  0.791531  0.611138  1
  S  S107  1  0.499587  0.916439  0.611959  1
  S  S108  1  0.083334  0.041660  0.609829  1
  S  S109  1  0.166519  0.166790  0.611849  1
  S  S110  1  0.249866  0.291917  0.612747  1
  S  S111  1  0.333222  0.416796  0.612742  1
  S  S112  1  0.416587  0.541662  0.612395  1
  S  S113  1  0.499861  0.666479  0.612376  1
  S  S114  1  0.583333  0.791522  0.612425  1
  S  S115  1  0.667080  0.916439  0.611959  1
  S  S116  1  0.249657  0.041525  0.610708  1
  S  S117  1  0.333162  0.166616  0.612581  1
  S  S118  1  0.416616  0.291619  0.613377  1
  S  S119  1  0.499987  0.416614  0.613415  1
  S  S120  1  0.583333  0.541520  0.613028  1
  S  S121  1  0.666806  0.666479  0.612376  1
  S  S122  1  0.750447  0.791531  0.611139  1
  S  S123  1  0.834547  0.916125  0.609568  1
  S  S124  1  0.416212  0.041326  0.611930  1
  S  S125  1  0.499893  0.166410  0.613142  1
  S  S126  1  0.583333  0.291516  0.613600  1
  S  S127  1  0.666680  0.416614  0.613414  1
  S  S128  1  0.750080  0.541662  0.612395  1
  S  S129  1  0.833586  0.666679  0.610355  1
  S  S130  1  0.917919  0.791050  0.606619  1
  S  S131  1  0.001260  0.916245  0.606383  1
  S  S132  1  0.583333  0.041349  0.612526  1
  S  S133  1  0.666773  0.166409  0.613142  1
  S  S134  1  0.750050  0.291619  0.613377  1
  S  S135  1  0.833444  0.416796  0.612742  1
  S  S136  1  0.916813  0.541976  0.610873  1
  S  S137  1  -0.000002  0.667824  0.606447  1
  S  S138  1  0.750454  0.041326  0.611930  1
  S  S139  1  0.833505  0.166616  0.612581  1
  S  S140  1  0.916800  0.291917  0.612747  1
  S  S141  1  0.000116  0.417256  0.611811  1
  S  S142  1  0.917010  0.041526  0.610708  1
  S  S143  1  0.000148  0.166790  0.611848  1
  I  I144  1  0.083333  0.791649  0.348999  1
