# 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  0.791824  0.317504  1
  W  W2  1  0.002817  0.751545  0.509675  1
  W  W3  1  0.083333  0.872211  0.509610  1
  W  W4  1  -0.000031  0.500972  0.500570  1
  W  W5  1  0.083333  0.627263  0.504438  1
  W  W6  1  0.163850  0.751545  0.509675  1
  W  W7  1  0.248044  0.873987  0.504237  1
  W  W8  1  0.000071  0.250321  0.499123  1
  W  W9  1  0.083333  0.375773  0.499648  1
  W  W10  1  0.166697  0.500972  0.500570  1
  W  W11  1  0.249613  0.626057  0.500794  1
  W  W12  1  0.332344  0.749833  0.500612  1
  W  W13  1  0.416185  0.874420  0.500305  1
  W  W14  1  0.000690  -0.000711  0.500711  1
  W  W15  1  0.083333  0.125126  0.499243  1
  W  W16  1  0.166596  0.250321  0.499123  1
  W  W17  1  0.249889  0.375526  0.499401  1
  W  W18  1  0.333186  0.500557  0.499290  1
  W  W19  1  0.416679  0.625011  0.499030  1
  W  W20  1  0.499758  0.749699  0.498904  1
  W  W21  1  0.583333  0.874490  0.499422  1
  W  W22  1  0.165976  -0.000711  0.500711  1
  W  W23  1  0.249631  0.124739  0.499274  1
  W  W24  1  0.333130  0.250019  0.499265  1
  W  W25  1  0.416569  0.375148  0.499218  1
  W  W26  1  0.499949  0.500058  0.498824  1
  W  W27  1  0.583333  0.624946  0.498521  1
  W  W28  1  0.666909  0.749699  0.498904  1
  W  W29  1  0.750481  0.874420  0.500305  1
  W  W30  1  0.332692  -0.000461  0.500451  1
  W  W31  1  0.416394  0.124590  0.499623  1
  W  W32  1  0.499882  0.249763  0.499509  1
  W  W33  1  0.583333  0.374943  0.499199  1
  W  W34  1  0.666718  0.500058  0.498824  1
  W  W35  1  0.749988  0.625011  0.499030  1
  W  W36  1  0.834323  0.749833  0.500612  1
  W  W37  1  0.918623  0.873987  0.504237  1
  W  W38  1  0.499719  -0.000623  0.499962  1
  W  W39  1  0.583333  0.124482  0.499816  1
  W  W40  1  0.666785  0.249763  0.499509  1
  W  W41  1  0.750097  0.375148  0.499218  1
  W  W42  1  0.833480  0.500557  0.499290  1
  W  W43  1  0.917054  0.626058  0.500794  1
  W  W44  1  0.666948  -0.000623  0.499962  1
  W  W45  1  0.750272  0.124590  0.499623  1
  W  W46  1  0.833536  0.250019  0.499265  1
  W  W47  1  0.916778  0.375526  0.499401  1
  W  W48  1  0.833975  -0.000461  0.500451  1
  W  W49  1  0.917036  0.124739  0.499274  1
  S  S50  1  0.164525  0.912780  0.393650  1
  S  S51  1  0.083333  0.544103  0.391529  1
  S  S52  1  0.163818  0.670408  0.393755  1
  S  S53  1  0.245080  0.792024  0.393663  1
  S  S54  1  0.331313  0.915493  0.391301  1
  S  S55  1  0.083333  0.292405  0.388676  1
  S  S56  1  0.166517  0.417836  0.389234  1
  S  S57  1  0.249350  0.542872  0.389509  1
  S  S58  1  0.332660  0.667010  0.389397  1
  S  S59  1  0.415510  0.791513  0.389185  1
  S  S60  1  0.499428  0.916120  0.389181  1
  S  S61  1  0.083333  0.041123  0.389541  1
  S  S62  1  0.166629  0.166737  0.388472  1
  S  S63  1  0.249946  0.292068  0.388632  1
  S  S64  1  0.333156  0.417112  0.388689  1
  S  S65  1  0.416431  0.541783  0.388182  1
  S  S66  1  0.499776  0.666630  0.387862  1
  S  S67  1  0.583333  0.791451  0.388263  1
  S  S68  1  0.667238  0.916120  0.389181  1
  S  S69  1  0.249367  0.040675  0.389457  1
  S  S70  1  0.333165  0.166374  0.388815  1
  S  S71  1  0.416607  0.291581  0.388809  1
  S  S72  1  0.499946  0.416555  0.388445  1
  S  S73  1  0.583333  0.541562  0.387941  1
  S  S74  1  0.666891  0.666630  0.387862  1
  S  S75  1  0.751156  0.791513  0.389185  1
  S  S76  1  0.835354  0.915492  0.391301  1
  S  S77  1  0.416138  0.040901  0.389402  1
  S  S78  1  0.499938  0.166155  0.389156  1
  S  S79  1  0.583333  0.291350  0.388941  1
  S  S80  1  0.666720  0.416555  0.388445  1
  S  S81  1  0.750235  0.541783  0.388182  1
  S  S82  1  0.834006  0.667010  0.389397  1
  S  S83  1  0.921587  0.792024  0.393663  1
  S  S84  1  0.002142  0.912780  0.393650  1
  S  S85  1  0.583333  0.040936  0.389401  1
  S  S86  1  0.666729  0.166155  0.389156  1
  S  S87  1  0.750060  0.291581  0.388809  1
  S  S88  1  0.833510  0.417112  0.388689  1
  S  S89  1  0.917317  0.542872  0.389509  1
  S  S90  1  0.002849  0.670408  0.393755  1
  S  S91  1  0.750529  0.040901  0.389402  1
  S  S92  1  0.833502  0.166374  0.388815  1
  S  S93  1  0.916720  0.292068  0.388632  1
  S  S94  1  0.000150  0.417836  0.389234  1
  S  S95  1  0.917300  0.040675  0.389457  1
  S  S96  1  0.000038  0.166737  0.388472  1
  S  S97  1  0.083333  0.791781  0.622989  1
  S  S98  1  0.165916  0.917571  0.615848  1
  S  S99  1  0.083333  0.541879  0.612099  1
  S  S100  1  0.167987  0.667017  0.616003  1
  S  S101  1  0.250607  0.790666  0.615847  1
  S  S102  1  0.333540  0.916526  0.611858  1
  S  S103  1  0.083333  0.292067  0.609832  1
  S  S104  1  0.166788  0.417123  0.610532  1
  S  S105  1  0.250461  0.542267  0.610915  1
  S  S106  1  0.333895  0.666513  0.610816  1
  S  S107  1  0.416730  0.790964  0.610575  1
  S  S108  1  0.500047  0.915992  0.610564  1
  S  S109  1  0.083333  0.042150  0.610832  1
  S  S110  1  0.166568  0.166907  0.609859  1
  S  S111  1  0.249898  0.291953  0.609834  1
  S  S112  1  0.333351  0.417078  0.609888  1
  S  S113  1  0.416862  0.541794  0.609827  1
  S  S114  1  0.500141  0.666451  0.609602  1
  S  S115  1  0.583333  0.791066  0.609708  1
  S  S116  1  0.666620  0.915992  0.610564  1
  S  S117  1  0.249432  0.041743  0.610737  1
  S  S118  1  0.332982  0.166547  0.609897  1
  S  S119  1  0.416485  0.291709  0.609875  1
  S  S120  1  0.499997  0.416792  0.609690  1
  S  S121  1  0.583333  0.541722  0.609383  1
  S  S122  1  0.666525  0.666451  0.609602  1
  S  S123  1  0.749937  0.790964  0.610575  1
  S  S124  1  0.833127  0.916526  0.611858  1
  S  S125  1  0.416433  0.041355  0.610622  1
  S  S126  1  0.499837  0.166339  0.610183  1
  S  S127  1  0.583333  0.291556  0.609918  1
  S  S128  1  0.666669  0.416792  0.609690  1
  S  S129  1  0.749805  0.541794  0.609827  1
  S  S130  1  0.832772  0.666513  0.610816  1
  S  S131  1  0.916060  0.790666  0.615847  1
  S  S132  1  0.000750  0.917571  0.615848  1
  S  S133  1  0.583333  0.041056  0.610454  1
  S  S134  1  0.666829  0.166339  0.610183  1
  S  S135  1  0.750182  0.291709  0.609875  1
  S  S136  1  0.833316  0.417078  0.609888  1
  S  S137  1  0.916206  0.542267  0.610915  1
  S  S138  1  -0.001320  0.667017  0.616003  1
  S  S139  1  0.750234  0.041355  0.610622  1
  S  S140  1  0.833684  0.166547  0.609897  1
  S  S141  1  0.916769  0.291953  0.609834  1
  S  S142  1  -0.000121  0.417123  0.610532  1
  S  S143  1  0.917235  0.041742  0.610737  1
  S  S144  1  0.000098  0.166907  0.609859  1
