# 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  0.791944  0.381231  1
  W  W2  1  -0.000492  0.749545  0.501318  1
  W  W3  1  0.083333  0.875734  0.501191  1
  W  W4  1  -0.000179  0.499856  0.499916  1
  W  W5  1  0.083333  0.625383  0.500247  1
  W  W6  1  0.167159  0.749545  0.501318  1
  W  W7  1  0.249580  0.874882  0.500146  1
  W  W8  1  -0.000011  0.250145  0.500026  1
  W  W9  1  0.083333  0.375145  0.499960  1
  W  W10  1  0.166846  0.499856  0.499916  1
  W  W11  1  0.250165  0.624799  0.500021  1
  W  W12  1  0.333573  0.749921  0.500015  1
  W  W13  1  0.416902  0.874943  0.499878  1
  W  W14  1  -0.000094  0.000296  0.500043  1
  W  W15  1  0.083333  0.125368  0.500077  1
  W  W16  1  0.166678  0.250145  0.500026  1
  W  W17  1  0.249983  0.375076  0.499976  1
  W  W18  1  0.333469  0.499867  0.499919  1
  W  W19  1  0.416932  0.624786  0.500058  1
  W  W20  1  0.500063  0.749933  0.499909  1
  W  W21  1  0.583333  0.875014  0.499929  1
  W  W22  1  0.166761  0.000296  0.500043  1
  W  W23  1  0.250055  0.125191  0.499946  1
  W  W24  1  0.333379  0.250094  0.499985  1
  W  W25  1  0.416732  0.374914  0.499992  1
  W  W26  1  0.500027  0.499880  0.500035  1
  W  W27  1  0.583333  0.624843  0.500032  1
  W  W28  1  0.666604  0.749933  0.499910  1
  W  W29  1  0.749765  0.874943  0.499878  1
  W  W30  1  0.333405  0.000228  0.499907  1
  W  W31  1  0.416680  0.124980  0.499983  1
  W  W32  1  0.499983  0.249974  0.500009  1
  W  W33  1  0.583333  0.374907  0.500031  1
  W  W34  1  0.666640  0.499880  0.500035  1
  W  W35  1  0.749735  0.624786  0.500058  1
  W  W36  1  0.833094  0.749922  0.500015  1
  W  W37  1  0.917087  0.874882  0.500146  1
  W  W38  1  0.499942  -0.000022  0.499937  1
  W  W39  1  0.583333  0.125010  0.500006  1
  W  W40  1  0.666684  0.249974  0.500009  1
  W  W41  1  0.749935  0.374914  0.499992  1
  W  W42  1  0.833198  0.499867  0.499919  1
  W  W43  1  0.916502  0.624800  0.500021  1
  W  W44  1  0.666724  -0.000022  0.499937  1
  W  W45  1  0.749986  0.124980  0.499983  1
  W  W46  1  0.833287  0.250094  0.499985  1
  W  W47  1  0.916684  0.375076  0.499976  1
  W  W48  1  0.833262  0.000228  0.499907  1
  W  W49  1  0.916612  0.125191  0.499946  1
  S  S50  1  0.166687  0.916761  0.389336  1
  S  S51  1  0.083333  0.541911  0.389465  1
  S  S52  1  0.166603  0.666610  0.389394  1
  S  S53  1  0.249870  0.791661  0.389463  1
  S  S54  1  0.333100  0.916566  0.389412  1
  S  S55  1  0.083333  0.291805  0.389213  1
  S  S56  1  0.166642  0.416641  0.389039  1
  S  S57  1  0.250111  0.541476  0.389115  1
  S  S58  1  0.333628  0.666467  0.389271  1
  S  S59  1  0.416824  0.791662  0.389084  1
  S  S60  1  0.500041  0.916738  0.389032  1
  S  S61  1  0.083333  0.042059  0.389295  1
  S  S62  1  0.166681  0.166861  0.389198  1
  S  S63  1  0.250039  0.291737  0.389194  1
  S  S64  1  0.333418  0.416580  0.389143  1
  S  S65  1  0.416794  0.541525  0.389142  1
  S  S66  1  0.500090  0.666542  0.389176  1
  S  S67  1  0.583333  0.791621  0.389114  1
  S  S68  1  0.666625  0.916738  0.389032  1
  S  S69  1  0.250127  0.041879  0.389129  1
  S  S70  1  0.333397  0.166767  0.389173  1
  S  S71  1  0.416705  0.291645  0.389133  1
  S  S72  1  0.500044  0.416563  0.389181  1
  S  S73  1  0.583333  0.541521  0.389209  1
  S  S74  1  0.666576  0.666542  0.389176  1
  S  S75  1  0.749843  0.791662  0.389084  1
  S  S76  1  0.833567  0.916565  0.389412  1
  S  S77  1  0.416738  0.041706  0.389055  1
  S  S78  1  0.500013  0.166665  0.389196  1
  S  S79  1  0.583333  0.291597  0.389201  1
  S  S80  1  0.666623  0.416563  0.389181  1
  S  S81  1  0.749873  0.541525  0.389142  1
  S  S82  1  0.833039  0.666467  0.389271  1
  S  S83  1  0.916797  0.791661  0.389463  1
  S  S84  1  -0.000020  0.916761  0.389336  1
  S  S85  1  0.583333  0.041652  0.389216  1
  S  S86  1  0.666654  0.166665  0.389196  1
  S  S87  1  0.749962  0.291645  0.389133  1
  S  S88  1  0.833249  0.416580  0.389143  1
  S  S89  1  0.916555  0.541477  0.389115  1
  S  S90  1  0.000063  0.666610  0.389393  1
  S  S91  1  0.749928  0.041706  0.389055  1
  S  S92  1  0.833270  0.166767  0.389173  1
  S  S93  1  0.916627  0.291737  0.389194  1
  S  S94  1  0.000025  0.416641  0.389039  1
  S  S95  1  0.916539  0.041879  0.389129  1
  S  S96  1  -0.000015  0.166861  0.389197  1
  S  S97  1  0.083333  0.791711  0.610598  1
  S  S98  1  0.167174  0.917263  0.611734  1
  S  S99  1  0.083333  0.541627  0.610452  1
  S  S100  1  0.167008  0.665981  0.611831  1
  S  S101  1  0.250714  0.791735  0.611648  1
  S  S102  1  0.333340  0.916672  0.610394  1
  S  S103  1  0.083333  0.291823  0.610796  1
  S  S104  1  0.166693  0.416687  0.610869  1
  S  S105  1  0.250155  0.541401  0.610768  1
  S  S106  1  0.333595  0.666499  0.610663  1
  S  S107  1  0.416898  0.791687  0.610758  1
  S  S108  1  0.500035  0.916673  0.610814  1
  S  S109  1  0.083333  0.041997  0.610686  1
  S  S110  1  0.166723  0.166859  0.610888  1
  S  S111  1  0.250048  0.291761  0.610799  1
  S  S112  1  0.333408  0.416598  0.610771  1
  S  S113  1  0.416757  0.541512  0.610896  1
  S  S114  1  0.500083  0.666587  0.610857  1
  S  S115  1  0.583333  0.791633  0.610725  1
  S  S116  1  0.666632  0.916673  0.610814  1
  S  S117  1  0.250202  0.041926  0.610774  1
  S  S118  1  0.333387  0.166761  0.610771  1
  S  S119  1  0.416699  0.291650  0.610849  1
  S  S120  1  0.500032  0.416548  0.610835  1
  S  S121  1  0.583333  0.541517  0.610878  1
  S  S122  1  0.666583  0.666587  0.610857  1
  S  S123  1  0.749768  0.791687  0.610758  1
  S  S124  1  0.833327  0.916672  0.610394  1
  S  S125  1  0.416683  0.041698  0.610853  1
  S  S126  1  0.500013  0.166655  0.610805  1
  S  S127  1  0.583333  0.291587  0.610814  1
  S  S128  1  0.666635  0.416548  0.610835  1
  S  S129  1  0.749910  0.541513  0.610896  1
  S  S130  1  0.833072  0.666499  0.610663  1
  S  S131  1  0.915953  0.791735  0.611649  1
  S  S132  1  -0.000508  0.917263  0.611734  1
  S  S133  1  0.583333  0.041637  0.610709  1
  S  S134  1  0.666654  0.166655  0.610805  1
  S  S135  1  0.749968  0.291650  0.610849  1
  S  S136  1  0.833260  0.416598  0.610770  1
  S  S137  1  0.916511  0.541401  0.610768  1
  S  S138  1  -0.000341  0.665981  0.611830  1
  S  S139  1  0.749984  0.041698  0.610853  1
  S  S140  1  0.833280  0.166761  0.610771  1
  S  S141  1  0.916619  0.291761  0.610799  1
  S  S142  1  -0.000026  0.416687  0.610869  1
  S  S143  1  0.916464  0.041926  0.610774  1
  S  S144  1  -0.000057  0.166859  0.610888  1
