# 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  -0.002318  0.748851  0.491839  1
  W  W2  1  0.083333  0.877363  0.491769  1
  W  W3  1  -0.000107  0.500138  0.500043  1
  W  W4  1  0.083333  0.625167  0.496237  1
  W  W5  1  0.168985  0.748851  0.491839  1
  W  W6  1  0.249859  0.874934  0.496380  1
  W  W7  1  0.000003  0.250252  0.501682  1
  W  W8  1  0.083333  0.375233  0.501334  1
  W  W9  1  0.166774  0.500138  0.500043  1
  W  W10  1  0.250729  0.624543  0.498456  1
  W  W11  1  0.334151  0.749671  0.498600  1
  W  W12  1  0.416659  0.874840  0.500337  1
  W  W13  1  -0.000105  0.000822  0.498252  1
  W  W14  1  0.083333  0.125410  0.500483  1
  W  W15  1  0.166664  0.250252  0.501682  1
  W  W16  1  0.250037  0.375153  0.501802  1
  W  W17  1  0.333554  0.499883  0.501406  1
  W  W18  1  0.416968  0.624822  0.501004  1
  W  W19  1  0.500187  0.749849  0.501433  1
  W  W20  1  0.583333  0.874845  0.501582  1
  W  W21  1  0.166772  0.000822  0.498252  1
  W  W22  1  0.250022  0.125274  0.501146  1
  W  W23  1  0.333320  0.250089  0.502295  1
  W  W24  1  0.416712  0.374979  0.502551  1
  W  W25  1  0.500080  0.499927  0.502358  1
  W  W26  1  0.583333  0.624878  0.502019  1
  W  W27  1  0.666479  0.749849  0.501433  1
  W  W28  1  0.750007  0.874840  0.500337  1
  W  W29  1  0.333203  0.000018  0.500190  1
  W  W30  1  0.416589  0.124941  0.501977  1
  W  W31  1  0.499997  0.249913  0.502717  1
  W  W32  1  0.583333  0.374927  0.502816  1
  W  W33  1  0.666587  0.499927  0.502358  1
  W  W34  1  0.749699  0.624821  0.501004  1
  W  W35  1  0.832516  0.749671  0.498600  1
  W  W36  1  0.916808  0.874934  0.496380  1
  W  W37  1  0.499942  -0.000155  0.501605  1
  W  W38  1  0.583333  0.124848  0.502350  1
  W  W39  1  0.666670  0.249913  0.502718  1
  W  W40  1  0.749954  0.374979  0.502552  1
  W  W41  1  0.833113  0.499883  0.501407  1
  W  W42  1  0.915937  0.624543  0.498456  1
  W  W43  1  0.666725  -0.000155  0.501605  1
  W  W44  1  0.750078  0.124941  0.501977  1
  W  W45  1  0.833347  0.250089  0.502296  1
  W  W46  1  0.916630  0.375153  0.501802  1
  W  W47  1  0.833464  0.000018  0.500190  1
  W  W48  1  0.916645  0.125274  0.501146  1
  S  S49  1  0.168835  0.919590  0.384855  1
  S  S50  1  0.083333  0.540578  0.388089  1
  S  S51  1  0.168595  0.663627  0.384886  1
  S  S52  1  0.254038  0.791764  0.384987  1
  S  S53  1  0.334516  0.917176  0.388331  1
  S  S54  1  0.083333  0.291822  0.390906  1
  S  S55  1  0.166861  0.416350  0.390406  1
  S  S56  1  0.250847  0.540560  0.389219  1
  S  S57  1  0.334848  0.665929  0.388453  1
  S  S58  1  0.418127  0.791623  0.389412  1
  S  S59  1  0.500373  0.916711  0.390566  1
  S  S60  1  0.083333  0.043151  0.388100  1
  S  S61  1  0.166889  0.167304  0.390421  1
  S  S62  1  0.250237  0.291793  0.391302  1
  S  S63  1  0.333716  0.416359  0.391240  1
  S  S64  1  0.417216  0.541234  0.390879  1
  S  S65  1  0.500510  0.666449  0.390768  1
  S  S66  1  0.583333  0.791580  0.390790  1
  S  S67  1  0.666293  0.916711  0.390566  1
  S  S68  1  0.250823  0.042807  0.389136  1
  S  S69  1  0.333651  0.167060  0.391168  1
  S  S70  1  0.416852  0.291668  0.391940  1
  S  S71  1  0.500146  0.416492  0.391949  1
  S  S72  1  0.583333  0.541448  0.391548  1
  S  S73  1  0.666157  0.666449  0.390768  1
  S  S74  1  0.748539  0.791623  0.389412  1
  S  S75  1  0.832150  0.917176  0.388331  1
  S  S76  1  0.417051  0.041930  0.390662  1
  S  S77  1  0.500108  0.166737  0.391779  1
  S  S78  1  0.583333  0.291610  0.392188  1
  S  S79  1  0.666520  0.416492  0.391949  1
  S  S80  1  0.749450  0.541234  0.390880  1
  S  S81  1  0.831818  0.665929  0.388454  1
  S  S82  1  0.912628  0.791764  0.384987  1
  S  S83  1  -0.002168  0.919590  0.384855  1
  S  S84  1  0.583333  0.041731  0.391260  1
  S  S85  1  0.666559  0.166737  0.391779  1
  S  S86  1  0.749814  0.291668  0.391941  1
  S  S87  1  0.832951  0.416359  0.391242  1
  S  S88  1  0.915819  0.540560  0.389219  1
  S  S89  1  -0.001929  0.663627  0.384887  1
  S  S90  1  0.749616  0.041930  0.390662  1
  S  S91  1  0.833015  0.167060  0.391168  1
  S  S92  1  0.916430  0.291793  0.391302  1
  S  S93  1  -0.000194  0.416350  0.390406  1
  S  S94  1  0.915844  0.042807  0.389136  1
  S  S95  1  -0.000222  0.167304  0.390421  1
  S  S96  1  0.083333  0.791707  0.596829  1
  S  S97  1  0.165319  0.915983  0.606278  1
  S  S98  1  0.083333  0.543084  0.609469  1
  S  S99  1  0.166525  0.668040  0.606319  1
  S  S100  1  0.248524  0.791070  0.606425  1
  S  S101  1  0.331925  0.915969  0.609672  1
  S  S102  1  0.083333  0.292014  0.612288  1
  S  S103  1  0.166493  0.417386  0.611788  1
  S  S104  1  0.249726  0.542229  0.610920  1
  S  S105  1  0.332845  0.666861  0.610375  1
  S  S106  1  0.416018  0.791510  0.611146  1
  S  S107  1  0.499523  0.916311  0.611969  1
  S  S108  1  0.083334  0.041339  0.609951  1
  S  S109  1  0.166475  0.166592  0.611873  1
  S  S110  1  0.249796  0.291882  0.612651  1
  S  S111  1  0.333126  0.416929  0.612713  1
  S  S112  1  0.416443  0.541885  0.612438  1
  S  S113  1  0.499763  0.666656  0.612405  1
  S  S114  1  0.583333  0.791559  0.612430  1
  S  S115  1  0.667143  0.916311  0.611969  1
  S  S116  1  0.249488  0.041283  0.610792  1
  S  S117  1  0.333059  0.166468  0.612559  1
  S  S118  1  0.416526  0.291623  0.613215  1
  S  S119  1  0.499920  0.416732  0.613295  1
  S  S120  1  0.583333  0.541745  0.613068  1
  S  S121  1  0.666904  0.666656  0.612405  1
  S  S122  1  0.750648  0.791510  0.611146  1
  S  S123  1  0.834742  0.915969  0.609672  1
  S  S124  1  0.416105  0.041154  0.611969  1
  S  S125  1  0.499837  0.166320  0.613003  1
  S  S126  1  0.583333  0.291531  0.613407  1
  S  S127  1  0.666746  0.416732  0.613296  1
  S  S128  1  0.750223  0.541885  0.612439  1
  S  S129  1  0.833822  0.666861  0.610375  1
  S  S130  1  0.918143  0.791070  0.606426  1
  S  S131  1  0.001348  0.915983  0.606278  1
  S  S132  1  0.583333  0.041217  0.612541  1
  S  S133  1  0.666830  0.166321  0.613003  1
  S  S134  1  0.750140  0.291622  0.613215  1
  S  S135  1  0.833540  0.416928  0.612713  1
  S  S136  1  0.916940  0.542229  0.610921  1
  S  S137  1  0.000141  0.668040  0.606319  1
  S  S138  1  0.750562  0.041154  0.611969  1
  S  S139  1  0.833607  0.166468  0.612559  1
  S  S140  1  0.916871  0.291882  0.612651  1
  S  S141  1  0.000174  0.417386  0.611788  1
  S  S142  1  0.917179  0.041283  0.610792  1
  S  S143  1  0.000192  0.166591  0.611873  1
  I  I144  1  0.083333  0.791671  0.348058  1
