# 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  0.791667  0.404579  1
  W  W2  1  -0.006849  0.746614  0.499113  1
  W  W3  1  0.083333  0.881903  0.499075  1
  W  W4  1  -0.000408  0.499459  0.499851  1
  W  W5  1  0.083333  0.624253  0.499038  1
  W  W6  1  0.173515  0.746614  0.499113  1
  W  W7  1  0.250685  0.875381  0.499054  1
  W  W8  1  0.000007  0.250271  0.500201  1
  W  W9  1  0.083333  0.374846  0.500082  1
  W  W10  1  0.167075  0.499460  0.499851  1
  W  W11  1  0.250645  0.623881  0.499964  1
  W  W12  1  0.334711  0.750001  0.500007  1
  W  W13  1  0.417334  0.875021  0.499914  1
  W  W14  1  -0.000776  0.001114  0.499957  1
  W  W15  1  0.083333  0.125800  0.500183  1
  W  W16  1  0.166660  0.250271  0.500201  1
  W  W17  1  0.250182  0.374948  0.500105  1
  W  W18  1  0.333756  0.499294  0.500075  1
  W  W19  1  0.417328  0.624570  0.500214  1
  W  W20  1  0.500539  0.749953  0.500158  1
  W  W21  1  0.583333  0.875028  0.500165  1
  W  W22  1  0.167443  0.001114  0.499957  1
  W  W23  1  0.250484  0.125686  0.500099  1
  W  W24  1  0.333489  0.250138  0.500114  1
  W  W25  1  0.416827  0.374828  0.500088  1
  W  W26  1  0.500200  0.499792  0.500196  1
  W  W27  1  0.583333  0.624600  0.500294  1
  W  W28  1  0.666128  0.749953  0.500158  1
  W  W29  1  0.749333  0.875021  0.499914  1
  W  W30  1  0.333696  0.000634  0.499869  1
  W  W31  1  0.416766  0.125170  0.500090  1
  W  W32  1  0.500174  0.250015  0.500051  1
  W  W33  1  0.583333  0.374771  0.500074  1
  W  W34  1  0.666466  0.499792  0.500196  1
  W  W35  1  0.749339  0.624570  0.500214  1
  W  W36  1  0.831956  0.750001  0.500007  1
  W  W37  1  0.915982  0.875381  0.499054  1
  W  W38  1  0.500232  0.000164  0.500091  1
  W  W39  1  0.583333  0.125059  0.500090  1
  W  W40  1  0.666492  0.250015  0.500051  1
  W  W41  1  0.749840  0.374828  0.500088  1
  W  W42  1  0.832911  0.499294  0.500075  1
  W  W43  1  0.916021  0.623881  0.499964  1
  W  W44  1  0.666435  0.000164  0.500091  1
  W  W45  1  0.749901  0.125170  0.500090  1
  W  W46  1  0.833177  0.250138  0.500114  1
  W  W47  1  0.916485  0.374948  0.500105  1
  W  W48  1  0.832971  0.000634  0.499869  1
  W  W49  1  0.916183  0.125686  0.500099  1
  S  S50  1  0.168341  0.918720  0.387714  1
  S  S51  1  0.083333  0.540683  0.388980  1
  S  S52  1  0.167828  0.664421  0.387735  1
  S  S53  1  0.252815  0.791936  0.387731  1
  S  S54  1  0.334264  0.917184  0.389025  1
  S  S55  1  0.083333  0.291719  0.389193  1
  S  S56  1  0.166721  0.416278  0.389088  1
  S  S57  1  0.250678  0.540715  0.389024  1
  S  S58  1  0.334354  0.666094  0.389409  1
  S  S59  1  0.417771  0.791655  0.389049  1
  S  S60  1  0.500325  0.916880  0.389127  1
  S  S61  1  0.083333  0.042794  0.389404  1
  S  S62  1  0.166832  0.167138  0.389322  1
  S  S63  1  0.250093  0.291716  0.389301  1
  S  S64  1  0.333591  0.416241  0.389071  1
  S  S65  1  0.417002  0.541275  0.389299  1
  S  S66  1  0.500378  0.666466  0.389357  1
  S  S67  1  0.583333  0.791732  0.389106  1
  S  S68  1  0.666342  0.916880  0.389127  1
  S  S69  1  0.250620  0.042685  0.389039  1
  S  S70  1  0.333687  0.167044  0.389108  1
  S  S71  1  0.416827  0.291618  0.389219  1
  S  S72  1  0.500105  0.416516  0.389263  1
  S  S73  1  0.583333  0.541426  0.389219  1
  S  S74  1  0.666289  0.666466  0.389357  1
  S  S75  1  0.748896  0.791655  0.389049  1
  S  S76  1  0.832403  0.917184  0.389025  1
  S  S77  1  0.417087  0.041930  0.389102  1
  S  S78  1  0.500076  0.166726  0.389237  1
  S  S79  1  0.583333  0.291615  0.389081  1
  S  S80  1  0.666562  0.416516  0.389263  1
  S  S81  1  0.749665  0.541275  0.389299  1
  S  S82  1  0.832313  0.666094  0.389409  1
  S  S83  1  0.913852  0.791936  0.387732  1
  S  S84  1  -0.001675  0.918720  0.387714  1
  S  S85  1  0.583333  0.041818  0.389126  1
  S  S86  1  0.666591  0.166726  0.389237  1
  S  S87  1  0.749839  0.291618  0.389219  1
  S  S88  1  0.833076  0.416241  0.389071  1
  S  S89  1  0.915989  0.540715  0.389024  1
  S  S90  1  -0.001162  0.664421  0.387735  1
  S  S91  1  0.749580  0.041930  0.389101  1
  S  S92  1  0.832980  0.167044  0.389108  1
  S  S93  1  0.916574  0.291716  0.389301  1
  S  S94  1  -0.000054  0.416278  0.389088  1
  S  S95  1  0.916047  0.042685  0.389039  1
  S  S96  1  -0.000165  0.167138  0.389322  1
  S  S97  1  0.083333  0.791694  0.599769  1
  S  S98  1  0.168361  0.918012  0.611242  1
  S  S99  1  0.083333  0.541185  0.610145  1
  S  S100  1  0.167084  0.664735  0.611236  1
  S  S101  1  0.252125  0.792335  0.611274  1
  S  S102  1  0.333745  0.916952  0.610175  1
  S  S103  1  0.083333  0.291780  0.611148  1
  S  S104  1  0.166726  0.416454  0.610946  1
  S  S105  1  0.250496  0.540833  0.610892  1
  S  S106  1  0.333975  0.666261  0.610636  1
  S  S107  1  0.417537  0.791725  0.610997  1
  S  S108  1  0.500172  0.916833  0.611020  1
  S  S109  1  0.083333  0.042421  0.610570  1
  S  S110  1  0.166855  0.167075  0.611054  1
  S  S111  1  0.250126  0.291754  0.610988  1
  S  S112  1  0.333586  0.416253  0.611125  1
  S  S113  1  0.416913  0.541265  0.611077  1
  S  S114  1  0.500294  0.666513  0.611146  1
  S  S115  1  0.583333  0.791759  0.611263  1
  S  S116  1  0.666494  0.916833  0.611020  1
  S  S117  1  0.250581  0.042482  0.610905  1
  S  S118  1  0.333695  0.167026  0.611119  1
  S  S119  1  0.416863  0.291613  0.610947  1
  S  S120  1  0.500110  0.416456  0.610962  1
  S  S121  1  0.583333  0.541372  0.611249  1
  S  S122  1  0.666373  0.666513  0.611146  1
  S  S123  1  0.749130  0.791725  0.610997  1
  S  S124  1  0.832921  0.916952  0.610175  1
  S  S125  1  0.416917  0.041861  0.610948  1
  S  S126  1  0.500077  0.166734  0.610916  1
  S  S127  1  0.583333  0.291595  0.611030  1
  S  S128  1  0.666557  0.416456  0.610962  1
  S  S129  1  0.749754  0.541265  0.611077  1
  S  S130  1  0.832692  0.666261  0.610636  1
  S  S131  1  0.914542  0.792335  0.611274  1
  S  S132  1  -0.001695  0.918012  0.611242  1
  S  S133  1  0.583333  0.041828  0.611072  1
  S  S134  1  0.666589  0.166734  0.610916  1
  S  S135  1  0.749804  0.291613  0.610947  1
  S  S136  1  0.833081  0.416253  0.611125  1
  S  S137  1  0.916171  0.540833  0.610892  1
  S  S138  1  -0.000417  0.664735  0.611236  1
  S  S139  1  0.749750  0.041861  0.610947  1
  S  S140  1  0.832972  0.167026  0.611119  1
  S  S141  1  0.916541  0.291754  0.610988  1
  S  S142  1  -0.000059  0.416454  0.610946  1
  S  S143  1  0.916086  0.042482  0.610904  1
  S  S144  1  -0.000188  0.167075  0.611054  1
