# generated using pymatgen
data_PbW47S96
_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   PbW47S96
_chemical_formula_sum   'Pb1 W47 S96'
_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  0.000000  0.749679  0.500000  1
  W  W2  1  0.089417  0.879294  0.499998  1
  W  W3  1  -0.000000  0.495229  0.500004  1
  W  W4  1  0.084538  0.617805  0.500001  1
  W  W5  1  0.173792  0.752513  0.499999  1
  W  W6  1  0.253869  0.877322  0.499997  1
  W  W7  1  -0.000000  0.248234  0.500003  1
  W  W8  1  0.083485  0.372222  0.500004  1
  W  W9  1  0.166726  0.496766  0.500003  1
  W  W10  1  0.249447  0.625198  0.500001  1
  W  W11  1  0.335713  0.751630  0.499998  1
  W  W12  1  0.417967  0.876701  0.499998  1
  W  W13  1  0.000000  -0.000721  0.500000  1
  W  W14  1  0.083646  0.124359  0.500000  1
  W  W15  1  0.167025  0.248767  0.500001  1
  W  W16  1  0.250457  0.373762  0.500003  1
  W  W17  1  0.333361  0.499871  0.500003  1
  W  W18  1  0.416749  0.625428  0.500001  1
  W  W19  1  0.500000  0.750882  0.500000  1
  W  W20  1  0.582033  0.876701  0.499999  1
  W  W21  1  0.169501  0.001354  0.499997  1
  W  W22  1  0.250999  0.125681  0.499998  1
  W  W23  1  0.333786  0.250161  0.500001  1
  W  W24  1  0.416669  0.375362  0.500003  1
  W  W25  1  0.500000  0.500454  0.500003  1
  W  W26  1  0.583251  0.625428  0.500002  1
  W  W27  1  0.664287  0.751629  0.500000  1
  W  W28  1  0.746132  0.877322  0.500000  1
  W  W29  1  0.335096  0.001619  0.499997  1
  W  W30  1  0.417283  0.126155  0.499998  1
  W  W31  1  0.500000  0.250710  0.500002  1
  W  W32  1  0.583331  0.375362  0.500004  1
  W  W33  1  0.666639  0.499871  0.500004  1
  W  W34  1  0.750552  0.625198  0.500001  1
  W  W35  1  0.826207  0.752513  0.500000  1
  W  W36  1  0.910583  0.879294  0.500000  1
  W  W37  1  0.500000  0.001473  0.499999  1
  W  W38  1  0.582717  0.126155  0.500000  1
  W  W39  1  0.666214  0.250161  0.500004  1
  W  W40  1  0.749543  0.373762  0.500006  1
  W  W41  1  0.833274  0.496766  0.500005  1
  W  W42  1  0.915462  0.617805  0.500000  1
  W  W43  1  0.664904  0.001619  0.500000  1
  W  W44  1  0.749001  0.125681  0.500002  1
  W  W45  1  0.832975  0.248767  0.500004  1
  W  W46  1  0.916515  0.372222  0.500005  1
  W  W47  1  0.830499  0.001354  0.500001  1
  W  W48  1  0.916354  0.124359  0.500002  1
  S  S49  1  0.098335  0.799304  0.382123  1
  S  S50  1  0.171304  0.919473  0.388161  1
  S  S51  1  0.083711  0.536171  0.388338  1
  S  S52  1  0.165289  0.667215  0.391779  1
  S  S53  1  0.254825  0.794053  0.388291  1
  S  S54  1  0.335877  0.918745  0.388364  1
  S  S55  1  0.083459  0.289535  0.389013  1
  S  S56  1  0.166888  0.414155  0.389068  1
  S  S57  1  0.249636  0.541283  0.389762  1
  S  S58  1  0.333277  0.667193  0.389730  1
  S  S59  1  0.417941  0.793104  0.388956  1
  S  S60  1  0.500000  0.918438  0.388637  1
  S  S61  1  0.083795  0.041115  0.389557  1
  S  S62  1  0.166999  0.165925  0.389115  1
  S  S63  1  0.250244  0.290827  0.389150  1
  S  S64  1  0.333269  0.416601  0.389304  1
  S  S65  1  0.416532  0.542032  0.389429  1
  S  S66  1  0.500000  0.667225  0.389420  1
  S  S67  1  0.582059  0.793105  0.388955  1
  S  S68  1  0.664123  0.918744  0.388364  1
  S  S69  1  0.251838  0.042950  0.388876  1
  S  S70  1  0.333988  0.167315  0.389019  1
  S  S71  1  0.416787  0.292259  0.389205  1
  S  S72  1  0.500000  0.417154  0.389340  1
  S  S73  1  0.583469  0.542032  0.389429  1
  S  S74  1  0.666723  0.667193  0.389729  1
  S  S75  1  0.745176  0.794053  0.388290  1
  S  S76  1  0.828696  0.919473  0.388159  1
  S  S77  1  0.417452  0.043233  0.388778  1
  S  S78  1  0.500000  0.167829  0.388899  1
  S  S79  1  0.583213  0.292259  0.389204  1
  S  S80  1  0.666731  0.416601  0.389303  1
  S  S81  1  0.750364  0.541283  0.389761  1
  S  S82  1  0.834711  0.667215  0.391778  1
  S  S83  1  0.901665  0.799304  0.382122  1
  S  S84  1  0.000000  0.915297  0.391639  1
  S  S85  1  0.582548  0.043233  0.388777  1
  S  S86  1  0.666012  0.167315  0.389017  1
  S  S87  1  0.749756  0.290827  0.389148  1
  S  S88  1  0.833112  0.414155  0.389067  1
  S  S89  1  0.916289  0.536171  0.388338  1
  S  S90  1  -0.000000  0.651021  0.382265  1
  S  S91  1  0.748162  0.042950  0.388874  1
  S  S92  1  0.833002  0.165925  0.389113  1
  S  S93  1  0.916541  0.289535  0.389012  1
  S  S94  1  0.000000  0.412859  0.388556  1
  S  S95  1  0.916205  0.041115  0.389556  1
  S  S96  1  0.000000  0.165275  0.389177  1
  S  S97  1  0.098335  0.799304  0.617878  1
  S  S98  1  0.171304  0.919473  0.611842  1
  S  S99  1  0.083711  0.536171  0.611659  1
  S  S100  1  0.165289  0.667214  0.608220  1
  S  S101  1  0.254824  0.794053  0.611711  1
  S  S102  1  0.335877  0.918744  0.611640  1
  S  S103  1  0.083459  0.289536  0.610984  1
  S  S104  1  0.166889  0.414156  0.610928  1
  S  S105  1  0.249636  0.541282  0.610236  1
  S  S106  1  0.333276  0.667193  0.610271  1
  S  S107  1  0.417941  0.793104  0.611046  1
  S  S108  1  0.500000  0.918438  0.611364  1
  S  S109  1  0.083795  0.041115  0.610444  1
  S  S110  1  0.166998  0.165925  0.610886  1
  S  S111  1  0.250245  0.290828  0.610849  1
  S  S112  1  0.333269  0.416600  0.610694  1
  S  S113  1  0.416533  0.542032  0.610568  1
  S  S114  1  0.500000  0.667225  0.610579  1
  S  S115  1  0.582059  0.793104  0.611046  1
  S  S116  1  0.664123  0.918745  0.611638  1
  S  S117  1  0.251838  0.042951  0.611127  1
  S  S118  1  0.333988  0.167315  0.610982  1
  S  S119  1  0.416787  0.292259  0.610793  1
  S  S120  1  0.500000  0.417154  0.610657  1
  S  S121  1  0.583467  0.542032  0.610568  1
  S  S122  1  0.666724  0.667193  0.610270  1
  S  S123  1  0.745176  0.794053  0.611709  1
  S  S124  1  0.828696  0.919473  0.611840  1
  S  S125  1  0.417452  0.043234  0.611226  1
  S  S126  1  0.500000  0.167829  0.611101  1
  S  S127  1  0.583213  0.292259  0.610792  1
  S  S128  1  0.666731  0.416600  0.610693  1
  S  S129  1  0.750364  0.541282  0.610235  1
  S  S130  1  0.834710  0.667214  0.608220  1
  S  S131  1  0.901665  0.799304  0.617877  1
  S  S132  1  -0.000000  0.915297  0.608361  1
  S  S133  1  0.582548  0.043233  0.611224  1
  S  S134  1  0.666012  0.167315  0.610980  1
  S  S135  1  0.749755  0.290828  0.610847  1
  S  S136  1  0.833111  0.414156  0.610927  1
  S  S137  1  0.916290  0.536170  0.611659  1
  S  S138  1  -0.000000  0.651021  0.617734  1
  S  S139  1  0.748162  0.042951  0.611125  1
  S  S140  1  0.833002  0.165925  0.610884  1
  S  S141  1  0.916541  0.289536  0.610984  1
  S  S142  1  -0.000000  0.412859  0.611439  1
  S  S143  1  0.916205  0.041115  0.610443  1
  S  S144  1  0.000001  0.165275  0.610821  1
