# generated using pymatgen
data_SiW48S95
_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   SiW48S95
_chemical_formula_sum   'Si1 W48 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
  Si  Si1  1  0.083333  0.791652  0.373136  1
  W  W2  1  0.000810  0.750416  0.501529  1
  W  W3  1  0.083333  0.874162  0.501517  1
  W  W4  1  0.000164  0.499581  0.500060  1
  W  W5  1  0.083333  0.624712  0.500485  1
  W  W6  1  0.165857  0.750416  0.501529  1
  W  W7  1  0.250226  0.875141  0.500465  1
  W  W8  1  -0.000016  0.249510  0.499852  1
  W  W9  1  0.083333  0.374487  0.499826  1
  W  W10  1  0.166503  0.499581  0.500060  1
  W  W11  1  0.249613  0.624858  0.500681  1
  W  W12  1  0.333273  0.750434  0.500654  1
  W  W13  1  0.416825  0.875392  0.500004  1
  W  W14  1  -0.000327  -0.000295  0.500680  1
  W  W15  1  0.083333  0.124474  0.500118  1
  W  W16  1  0.166683  0.249510  0.499851  1
  W  W17  1  0.249921  0.374680  0.499833  1
  W  W18  1  0.333033  0.499973  0.499934  1
  W  W19  1  0.416388  0.625284  0.500071  1
  W  W20  1  0.499929  0.750439  0.499824  1
  W  W21  1  0.583333  0.875383  0.499754  1
  W  W22  1  0.166994  -0.000295  0.500680  1
  W  W23  1  0.250157  0.124653  0.499928  1
  W  W24  1  0.333355  0.249811  0.499859  1
  W  W25  1  0.416579  0.375012  0.499876  1
  W  W26  1  0.499876  0.500204  0.499867  1
  W  W27  1  0.583333  0.625348  0.499801  1
  W  W28  1  0.666738  0.750439  0.499825  1
  W  W29  1  0.749842  0.875392  0.500004  1
  W  W30  1  0.333667  0.000051  0.500042  1
  W  W31  1  0.416792  0.125052  0.499873  1
  W  W32  1  0.500015  0.250101  0.499927  1
  W  W33  1  0.583333  0.375146  0.499920  1
  W  W34  1  0.666791  0.500204  0.499867  1
  W  W35  1  0.750279  0.625284  0.500071  1
  W  W36  1  0.833393  0.750434  0.500655  1
  W  W37  1  0.916440  0.875140  0.500466  1
  W  W38  1  0.500125  0.000284  0.499806  1
  W  W39  1  0.583333  0.125204  0.499879  1
  W  W40  1  0.666652  0.250101  0.499927  1
  W  W41  1  0.750088  0.375012  0.499876  1
  W  W42  1  0.833634  0.499973  0.499934  1
  W  W43  1  0.917053  0.624858  0.500681  1
  W  W44  1  0.666542  0.000284  0.499806  1
  W  W45  1  0.749874  0.125052  0.499873  1
  W  W46  1  0.833312  0.249811  0.499859  1
  W  W47  1  0.916746  0.374680  0.499833  1
  W  W48  1  0.833000  0.000051  0.500042  1
  W  W49  1  0.916509  0.124653  0.499928  1
  S  S50  1  0.165769  0.915437  0.389998  1
  S  S51  1  0.083333  0.541673  0.389389  1
  S  S52  1  0.165906  0.667909  0.390042  1
  S  S53  1  0.248365  0.791626  0.389998  1
  S  S54  1  0.333185  0.916667  0.389320  1
  S  S55  1  0.083333  0.291144  0.389152  1
  S  S56  1  0.166579  0.416362  0.389147  1
  S  S57  1  0.249525  0.541844  0.389376  1
  S  S58  1  0.332583  0.667094  0.389962  1
  S  S59  1  0.416215  0.792006  0.389312  1
  S  S60  1  0.499999  0.916954  0.389043  1
  S  S61  1  0.083333  0.040781  0.389932  1
  S  S62  1  0.166626  0.166069  0.389251  1
  S  S63  1  0.249951  0.291330  0.389149  1
  S  S64  1  0.333167  0.416659  0.389204  1
  S  S65  1  0.416349  0.541940  0.389335  1
  S  S66  1  0.499740  0.666982  0.389266  1
  S  S67  1  0.583333  0.791979  0.389087  1
  S  S68  1  0.666668  0.916954  0.389043  1
  S  S69  1  0.249973  0.041139  0.389306  1
  S  S70  1  0.333329  0.166458  0.389151  1
  S  S71  1  0.416627  0.291660  0.389204  1
  S  S72  1  0.499927  0.416826  0.389251  1
  S  S73  1  0.583333  0.541924  0.389257  1
  S  S74  1  0.666926  0.666982  0.389266  1
  S  S75  1  0.750452  0.792006  0.389312  1
  S  S76  1  0.833481  0.916667  0.389320  1
  S  S77  1  0.416738  0.041758  0.389083  1
  S  S78  1  0.500019  0.166809  0.389152  1
  S  S79  1  0.583333  0.291814  0.389235  1
  S  S80  1  0.666740  0.416826  0.389251  1
  S  S81  1  0.750317  0.541940  0.389335  1
  S  S82  1  0.834084  0.667094  0.389962  1
  S  S83  1  0.918302  0.791626  0.389998  1
  S  S84  1  0.000897  0.915437  0.389998  1
  S  S85  1  0.583333  0.041935  0.389034  1
  S  S86  1  0.666647  0.166809  0.389152  1
  S  S87  1  0.750040  0.291660  0.389204  1
  S  S88  1  0.833500  0.416659  0.389204  1
  S  S89  1  0.917142  0.541844  0.389376  1
  S  S90  1  0.000761  0.667909  0.390042  1
  S  S91  1  0.749929  0.041758  0.389083  1
  S  S92  1  0.833337  0.166458  0.389151  1
  S  S93  1  0.916715  0.291330  0.389149  1
  S  S94  1  0.000088  0.416362  0.389147  1
  S  S95  1  0.916694  0.041139  0.389306  1
  S  S96  1  0.000040  0.166069  0.389251  1
  S  S97  1  0.083333  0.791655  0.612505  1
  S  S98  1  0.167460  0.916616  0.611613  1
  S  S99  1  0.083333  0.541244  0.610965  1
  S  S100  1  0.166257  0.666057  0.611586  1
  S  S101  1  0.250399  0.792297  0.611596  1
  S  S102  1  0.333636  0.916870  0.610989  1
  S  S103  1  0.083333  0.291151  0.610531  1
  S  S104  1  0.166575  0.416208  0.610623  1
  S  S105  1  0.249721  0.541357  0.610894  1
  S  S106  1  0.333090  0.666860  0.610902  1
  S  S107  1  0.416839  0.792105  0.610835  1
  S  S108  1  0.500147  0.917000  0.610621  1
  S  S109  1  0.083333  0.041260  0.610977  1
  S  S110  1  0.166733  0.166206  0.610633  1
  S  S111  1  0.249951  0.291342  0.610536  1
  S  S112  1  0.333173  0.416589  0.610533  1
  S  S113  1  0.416424  0.541833  0.610531  1
  S  S114  1  0.499908  0.667017  0.610464  1
  S  S115  1  0.583333  0.792005  0.610472  1
  S  S116  1  0.666520  0.917000  0.610621  1
  S  S117  1  0.250382  0.041531  0.610946  1
  S  S118  1  0.333372  0.166516  0.610606  1
  S  S119  1  0.416596  0.291672  0.610581  1
  S  S120  1  0.499913  0.416838  0.610529  1
  S  S121  1  0.583333  0.541951  0.610417  1
  S  S122  1  0.666759  0.667017  0.610464  1
  S  S123  1  0.749828  0.792105  0.610835  1
  S  S124  1  0.833031  0.916870  0.610989  1
  S  S125  1  0.416883  0.041801  0.610697  1
  S  S126  1  0.500015  0.166788  0.610647  1
  S  S127  1  0.583333  0.291818  0.610637  1
  S  S128  1  0.666754  0.416838  0.610529  1
  S  S129  1  0.750242  0.541833  0.610531  1
  S  S130  1  0.833577  0.666860  0.610901  1
  S  S131  1  0.916268  0.792297  0.611597  1
  S  S132  1  -0.000793  0.916616  0.611613  1
  S  S133  1  0.583333  0.041904  0.610619  1
  S  S134  1  0.666651  0.166788  0.610647  1
  S  S135  1  0.750071  0.291672  0.610581  1
  S  S136  1  0.833493  0.416589  0.610533  1
  S  S137  1  0.916946  0.541357  0.610894  1
  S  S138  1  0.000410  0.666057  0.611586  1
  S  S139  1  0.749783  0.041801  0.610697  1
  S  S140  1  0.833295  0.166515  0.610606  1
  S  S141  1  0.916715  0.291342  0.610536  1
  S  S142  1  0.000092  0.416208  0.610623  1
  S  S143  1  0.916285  0.041531  0.610946  1
  S  S144  1  -0.000066  0.166206  0.610633  1
