# 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  0.791611  0.405298  1
  W  W2  1  -0.007399  0.746426  0.499216  1
  W  W3  1  0.083333  0.882354  0.499239  1
  W  W4  1  -0.000447  0.499594  0.499902  1
  W  W5  1  0.083333  0.624377  0.499114  1
  W  W6  1  0.174066  0.746426  0.499216  1
  W  W7  1  0.250564  0.875274  0.499141  1
  W  W8  1  0.000058  0.250274  0.500165  1
  W  W9  1  0.083333  0.374877  0.500057  1
  W  W10  1  0.167114  0.499594  0.499902  1
  W  W11  1  0.250669  0.624036  0.499948  1
  W  W12  1  0.334641  0.749911  0.499985  1
  W  W13  1  0.417262  0.874923  0.499940  1
  W  W14  1  -0.000652  0.001031  0.499941  1
  W  W15  1  0.083333  0.125862  0.500224  1
  W  W16  1  0.166608  0.250274  0.500165  1
  W  W17  1  0.250182  0.375052  0.500081  1
  W  W18  1  0.333739  0.499268  0.500076  1
  W  W19  1  0.417429  0.624571  0.500224  1
  W  W20  1  0.500576  0.749983  0.500139  1
  W  W21  1  0.583333  0.874973  0.500146  1
  W  W22  1  0.167318  0.001031  0.499941  1
  W  W23  1  0.250559  0.125666  0.500104  1
  W  W24  1  0.333477  0.250130  0.500074  1
  W  W25  1  0.416809  0.374866  0.500053  1
  W  W26  1  0.500227  0.499880  0.500154  1
  W  W27  1  0.583333  0.624539  0.500245  1
  W  W28  1  0.666091  0.749983  0.500139  1
  W  W29  1  0.749404  0.874923  0.499940  1
  W  W30  1  0.333592  0.000589  0.499910  1
  W  W31  1  0.416686  0.125087  0.500091  1
  W  W32  1  0.500229  0.250034  0.500027  1
  W  W33  1  0.583333  0.374763  0.500033  1
  W  W34  1  0.666440  0.499880  0.500154  1
  W  W35  1  0.749238  0.624571  0.500224  1
  W  W36  1  0.832026  0.749911  0.499985  1
  W  W37  1  0.916103  0.875274  0.499141  1
  W  W38  1  0.500239  0.000093  0.500076  1
  W  W39  1  0.583333  0.125034  0.500076  1
  W  W40  1  0.666438  0.250034  0.500027  1
  W  W41  1  0.749858  0.374866  0.500053  1
  W  W42  1  0.832928  0.499268  0.500076  1
  W  W43  1  0.915997  0.624036  0.499948  1
  W  W44  1  0.666428  0.000093  0.500076  1
  W  W45  1  0.749981  0.125087  0.500091  1
  W  W46  1  0.833189  0.250130  0.500074  1
  W  W47  1  0.916484  0.375051  0.500081  1
  W  W48  1  0.833075  0.000589  0.499910  1
  W  W49  1  0.916108  0.125666  0.500104  1
  S  S50  1  0.168276  0.918650  0.387641  1
  S  S51  1  0.083333  0.540845  0.389106  1
  S  S52  1  0.167854  0.664501  0.387654  1
  S  S53  1  0.252826  0.791898  0.387587  1
  S  S54  1  0.334110  0.917090  0.389135  1
  S  S55  1  0.083333  0.291758  0.389207  1
  S  S56  1  0.166686  0.416403  0.389194  1
  S  S57  1  0.250694  0.540805  0.389116  1
  S  S58  1  0.334482  0.666051  0.389387  1
  S  S59  1  0.417748  0.791607  0.389079  1
  S  S60  1  0.500245  0.916810  0.389209  1
  S  S61  1  0.083334  0.042879  0.389440  1
  S  S62  1  0.166869  0.167100  0.389411  1
  S  S63  1  0.250074  0.291758  0.389402  1
  S  S64  1  0.333580  0.416286  0.389114  1
  S  S65  1  0.416978  0.541293  0.389353  1
  S  S66  1  0.500412  0.666495  0.389373  1
  S  S67  1  0.583333  0.791739  0.389115  1
  S  S68  1  0.666422  0.916810  0.389209  1
  S  S69  1  0.250565  0.042631  0.389127  1
  S  S70  1  0.333694  0.167010  0.389168  1
  S  S71  1  0.416842  0.291625  0.389312  1
  S  S72  1  0.500106  0.416566  0.389346  1
  S  S73  1  0.583333  0.541447  0.389157  1
  S  S74  1  0.666255  0.666495  0.389373  1
  S  S75  1  0.748919  0.791607  0.389079  1
  S  S76  1  0.832557  0.917089  0.389135  1
  S  S77  1  0.417035  0.041817  0.389211  1
  S  S78  1  0.500033  0.166687  0.389373  1
  S  S79  1  0.583333  0.291643  0.389100  1
  S  S80  1  0.666561  0.416566  0.389346  1
  S  S81  1  0.749689  0.541293  0.389353  1
  S  S82  1  0.832185  0.666051  0.389386  1
  S  S83  1  0.913841  0.791898  0.387587  1
  S  S84  1  -0.001609  0.918650  0.387641  1
  S  S85  1  0.583333  0.041769  0.389221  1
  S  S86  1  0.666633  0.166687  0.389373  1
  S  S87  1  0.749824  0.291625  0.389312  1
  S  S88  1  0.833086  0.416286  0.389114  1
  S  S89  1  0.915973  0.540805  0.389116  1
  S  S90  1  -0.001187  0.664501  0.387654  1
  S  S91  1  0.749632  0.041817  0.389211  1
  S  S92  1  0.832972  0.167010  0.389168  1
  S  S93  1  0.916593  0.291758  0.389402  1
  S  S94  1  -0.000020  0.416403  0.389194  1
  S  S95  1  0.916102  0.042631  0.389126  1
  S  S96  1  -0.000202  0.167100  0.389411  1
  S  S97  1  0.083333  0.791670  0.598699  1
  S  S98  1  0.168323  0.918035  0.611463  1
  S  S99  1  0.083333  0.541291  0.610178  1
  S  S100  1  0.167155  0.664784  0.611412  1
  S  S101  1  0.252201  0.792269  0.611501  1
  S  S102  1  0.333681  0.916883  0.610185  1
  S  S103  1  0.083333  0.291798  0.611035  1
  S  S104  1  0.166704  0.416540  0.610853  1
  S  S105  1  0.250533  0.540943  0.610864  1
  S  S106  1  0.334094  0.666239  0.610636  1
  S  S107  1  0.417516  0.791657  0.610965  1
  S  S108  1  0.500108  0.916753  0.610940  1
  S  S109  1  0.083333  0.042480  0.610552  1
  S  S110  1  0.166892  0.167062  0.610963  1
  S  S111  1  0.250113  0.291779  0.610805  1
  S  S112  1  0.333586  0.416277  0.611067  1
  S  S113  1  0.416917  0.541286  0.610995  1
  S  S114  1  0.500346  0.666535  0.611068  1
  S  S115  1  0.583333  0.791755  0.611247  1
  S  S116  1  0.666559  0.916753  0.610940  1
  S  S117  1  0.250503  0.042435  0.610855  1
  S  S118  1  0.333701  0.167021  0.611040  1
  S  S119  1  0.416870  0.291619  0.610774  1
  S  S120  1  0.500116  0.416510  0.610784  1
  S  S121  1  0.583333  0.541402  0.611186  1
  S  S122  1  0.666320  0.666535  0.611068  1
  S  S123  1  0.749151  0.791657  0.610965  1
  S  S124  1  0.832985  0.916883  0.610185  1
  S  S125  1  0.416878  0.041763  0.610866  1
  S  S126  1  0.500044  0.166713  0.610747  1
  S  S127  1  0.583333  0.291633  0.610932  1
  S  S128  1  0.666551  0.416510  0.610784  1
  S  S129  1  0.749750  0.541286  0.610995  1
  S  S130  1  0.832572  0.666239  0.610636  1
  S  S131  1  0.914466  0.792269  0.611501  1
  S  S132  1  -0.001657  0.918035  0.611463  1
  S  S133  1  0.583333  0.041788  0.610951  1
  S  S134  1  0.666623  0.166713  0.610747  1
  S  S135  1  0.749796  0.291619  0.610774  1
  S  S136  1  0.833081  0.416277  0.611067  1
  S  S137  1  0.916133  0.540943  0.610864  1
  S  S138  1  -0.000489  0.664784  0.611412  1
  S  S139  1  0.749788  0.041762  0.610866  1
  S  S140  1  0.832965  0.167021  0.611039  1
  S  S141  1  0.916554  0.291779  0.610804  1
  S  S142  1  -0.000038  0.416540  0.610853  1
  S  S143  1  0.916164  0.042435  0.610855  1
  S  S144  1  -0.000225  0.167062  0.610963  1
