# generated using pymatgen
data_PbW48S95
_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   PbW48S95
_chemical_formula_sum   'Pb1 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
  Pb  Pb1  1  0.083333  0.792111  0.318808  1
  W  W2  1  0.002764  0.751506  0.509565  1
  W  W3  1  0.083333  0.872292  0.509616  1
  W  W4  1  -0.000087  0.500844  0.500539  1
  W  W5  1  0.083333  0.627222  0.504316  1
  W  W6  1  0.163903  0.751506  0.509565  1
  W  W7  1  0.248103  0.874003  0.504146  1
  W  W8  1  0.000049  0.250391  0.499140  1
  W  W9  1  0.083333  0.375733  0.499710  1
  W  W10  1  0.166753  0.500844  0.500539  1
  W  W11  1  0.249676  0.625983  0.500681  1
  W  W12  1  0.332420  0.749797  0.500500  1
  W  W13  1  0.416291  0.874439  0.500247  1
  W  W14  1  0.000657  -0.000589  0.500612  1
  W  W15  1  0.083333  0.125330  0.499162  1
  W  W16  1  0.166617  0.250391  0.499141  1
  W  W17  1  0.249922  0.375458  0.499510  1
  W  W18  1  0.333248  0.500409  0.499332  1
  W  W19  1  0.416784  0.624873  0.498995  1
  W  W20  1  0.499793  0.749666  0.498837  1
  W  W21  1  0.583333  0.874532  0.499440  1
  W  W22  1  0.166009  -0.000589  0.500612  1
  W  W23  1  0.249714  0.124872  0.499224  1
  W  W24  1  0.333198  0.250081  0.499335  1
  W  W25  1  0.416634  0.375050  0.499392  1
  W  W26  1  0.499993  0.499898  0.498921  1
  W  W27  1  0.583333  0.624820  0.498478  1
  W  W28  1  0.666873  0.749666  0.498837  1
  W  W29  1  0.750376  0.874439  0.500247  1
  W  W30  1  0.332779  -0.000332  0.500380  1
  W  W31  1  0.416466  0.124695  0.499624  1
  W  W32  1  0.499933  0.249780  0.499628  1
  W  W33  1  0.583333  0.374862  0.499404  1
  W  W34  1  0.666674  0.499898  0.498921  1
  W  W35  1  0.749883  0.624873  0.498994  1
  W  W36  1  0.834247  0.749797  0.500500  1
  W  W37  1  0.918563  0.874003  0.504146  1
  W  W38  1  0.499764  -0.000525  0.499965  1
  W  W39  1  0.583333  0.124585  0.499871  1
  W  W40  1  0.666734  0.249780  0.499628  1
  W  W41  1  0.750033  0.375050  0.499392  1
  W  W42  1  0.833419  0.500409  0.499332  1
  W  W43  1  0.916991  0.625983  0.500681  1
  W  W44  1  0.666903  -0.000525  0.499965  1
  W  W45  1  0.750200  0.124695  0.499624  1
  W  W46  1  0.833469  0.250081  0.499335  1
  W  W47  1  0.916745  0.375458  0.499510  1
  W  W48  1  0.833888  -0.000332  0.500380  1
  W  W49  1  0.916953  0.124872  0.499224  1
  S  S50  1  0.164590  0.912893  0.393629  1
  S  S51  1  0.083333  0.543967  0.391543  1
  S  S52  1  0.163899  0.670292  0.393638  1
  S  S53  1  0.245216  0.792029  0.393566  1
  S  S54  1  0.331406  0.915563  0.391299  1
  S  S55  1  0.083333  0.292435  0.388586  1
  S  S56  1  0.166553  0.417691  0.389198  1
  S  S57  1  0.249446  0.542727  0.389470  1
  S  S58  1  0.332809  0.666908  0.389351  1
  S  S59  1  0.415569  0.791512  0.389110  1
  S  S60  1  0.499498  0.916215  0.389151  1
  S  S61  1  0.083333  0.041332  0.389499  1
  S  S62  1  0.166692  0.166892  0.388359  1
  S  S63  1  0.250014  0.292084  0.388557  1
  S  S64  1  0.333246  0.416939  0.388693  1
  S  S65  1  0.416518  0.541578  0.388183  1
  S  S66  1  0.499832  0.666543  0.387802  1
  S  S67  1  0.583333  0.791484  0.388216  1
  S  S68  1  0.667169  0.916215  0.389151  1
  S  S69  1  0.249429  0.040834  0.389378  1
  S  S70  1  0.333273  0.166519  0.388685  1
  S  S71  1  0.416709  0.291579  0.388732  1
  S  S72  1  0.499999  0.416389  0.388438  1
  S  S73  1  0.583333  0.541375  0.387886  1
  S  S74  1  0.666835  0.666543  0.387802  1
  S  S75  1  0.751098  0.791512  0.389109  1
  S  S76  1  0.835261  0.915563  0.391299  1
  S  S77  1  0.416232  0.041045  0.389298  1
  S  S78  1  0.500010  0.166278  0.389019  1
  S  S79  1  0.583333  0.291360  0.388858  1
  S  S80  1  0.666668  0.416389  0.388438  1
  S  S81  1  0.750149  0.541578  0.388183  1
  S  S82  1  0.833858  0.666908  0.389351  1
  S  S83  1  0.921451  0.792029  0.393566  1
  S  S84  1  0.002076  0.912893  0.393629  1
  S  S85  1  0.583333  0.041095  0.389308  1
  S  S86  1  0.666656  0.166278  0.389019  1
  S  S87  1  0.749958  0.291579  0.388732  1
  S  S88  1  0.833420  0.416939  0.388693  1
  S  S89  1  0.917221  0.542727  0.389470  1
  S  S90  1  0.002768  0.670292  0.393638  1
  S  S91  1  0.750434  0.041045  0.389298  1
  S  S92  1  0.833394  0.166519  0.388685  1
  S  S93  1  0.916653  0.292084  0.388556  1
  S  S94  1  0.000113  0.417691  0.389198  1
  S  S95  1  0.917237  0.040834  0.389378  1
  S  S96  1  -0.000025  0.166892  0.388359  1
  S  S97  1  0.083333  0.791755  0.622794  1
  S  S98  1  0.165998  0.917707  0.615722  1
  S  S99  1  0.083333  0.541792  0.611939  1
  S  S100  1  0.168052  0.666924  0.615842  1
  S  S101  1  0.250711  0.790660  0.615701  1
  S  S102  1  0.333631  0.916599  0.611705  1
  S  S103  1  0.083333  0.292068  0.610004  1
  S  S104  1  0.166806  0.417060  0.610677  1
  S  S105  1  0.250526  0.542189  0.610857  1
  S  S106  1  0.334021  0.666429  0.610661  1
  S  S107  1  0.416793  0.790944  0.610481  1
  S  S108  1  0.500086  0.916068  0.610589  1
  S  S109  1  0.083333  0.042374  0.610661  1
  S  S110  1  0.166618  0.167021  0.609879  1
  S  S111  1  0.249920  0.291924  0.610054  1
  S  S112  1  0.333393  0.416961  0.610117  1
  S  S113  1  0.416932  0.541654  0.609902  1
  S  S114  1  0.500212  0.666387  0.609531  1
  S  S115  1  0.583333  0.791052  0.609676  1
  S  S116  1  0.666581  0.916068  0.610589  1
  S  S117  1  0.249490  0.041877  0.610661  1
  S  S118  1  0.333051  0.166637  0.610009  1
  S  S119  1  0.416549  0.291653  0.610221  1
  S  S120  1  0.500024  0.416685  0.610062  1
  S  S121  1  0.583333  0.541615  0.609513  1
  S  S122  1  0.666455  0.666387  0.609531  1
  S  S123  1  0.749874  0.790944  0.610481  1
  S  S124  1  0.833036  0.916599  0.611705  1
  S  S125  1  0.416481  0.041485  0.610656  1
  S  S126  1  0.499870  0.166397  0.610434  1
  S  S127  1  0.583333  0.291519  0.610340  1
  S  S128  1  0.666643  0.416685  0.610062  1
  S  S129  1  0.749735  0.541654  0.609902  1
  S  S130  1  0.832646  0.666429  0.610661  1
  S  S131  1  0.915955  0.790660  0.615701  1
  S  S132  1  0.000669  0.917707  0.615722  1
  S  S133  1  0.583333  0.041182  0.610597  1
  S  S134  1  0.666796  0.166397  0.610434  1
  S  S135  1  0.750118  0.291653  0.610221  1
  S  S136  1  0.833274  0.416961  0.610117  1
  S  S137  1  0.916141  0.542189  0.610857  1
  S  S138  1  -0.001385  0.666924  0.615842  1
  S  S139  1  0.750186  0.041485  0.610656  1
  S  S140  1  0.833616  0.166637  0.610008  1
  S  S141  1  0.916747  0.291924  0.610053  1
  S  S142  1  -0.000139  0.417060  0.610677  1
  S  S143  1  0.917176  0.041877  0.610661  1
  S  S144  1  0.000048  0.167022  0.609879  1
