# 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  0.747199  0.500003  1
  W  W2  1  0.091138  0.880494  0.499998  1
  W  W3  1  0.000000  0.495156  0.500001  1
  W  W4  1  0.085017  0.616672  0.499999  1
  W  W5  1  0.173766  0.751987  0.499998  1
  W  W6  1  0.253399  0.877303  0.499996  1
  W  W7  1  -0.000000  0.248779  0.500001  1
  W  W8  1  0.083826  0.372511  0.500000  1
  W  W9  1  0.167846  0.496304  0.499999  1
  W  W10  1  0.250013  0.624554  0.499998  1
  W  W11  1  0.335553  0.750881  0.499997  1
  W  W12  1  0.417906  0.876062  0.500000  1
  W  W13  1  -0.000001  0.000323  0.500001  1
  W  W14  1  0.083697  0.124949  0.499999  1
  W  W15  1  0.167153  0.249246  0.499999  1
  W  W16  1  0.250768  0.373660  0.499999  1
  W  W17  1  0.333588  0.499697  0.499999  1
  W  W18  1  0.416844  0.625126  0.499999  1
  W  W19  1  0.500000  0.750416  0.500004  1
  W  W20  1  0.582093  0.876062  0.500005  1
  W  W21  1  0.169652  0.002710  0.499995  1
  W  W22  1  0.251212  0.126155  0.499997  1
  W  W23  1  0.334009  0.250288  0.500000  1
  W  W24  1  0.416921  0.375219  0.499999  1
  W  W25  1  0.500000  0.500136  0.500001  1
  W  W26  1  0.583157  0.625126  0.500002  1
  W  W27  1  0.664447  0.750881  0.500006  1
  W  W28  1  0.746600  0.877303  0.500004  1
  W  W29  1  0.334952  0.001766  0.499997  1
  W  W30  1  0.417226  0.126100  0.499999  1
  W  W31  1  0.500000  0.250698  0.499999  1
  W  W32  1  0.583079  0.375219  0.500001  1
  W  W33  1  0.666414  0.499697  0.500004  1
  W  W34  1  0.749987  0.624554  0.500005  1
  W  W35  1  0.826233  0.751988  0.500003  1
  W  W36  1  0.908862  0.880494  0.500002  1
  W  W37  1  0.499999  0.001232  0.500001  1
  W  W38  1  0.582775  0.126100  0.500001  1
  W  W39  1  0.665990  0.250288  0.500002  1
  W  W40  1  0.749232  0.373661  0.500004  1
  W  W41  1  0.832154  0.496303  0.500005  1
  W  W42  1  0.914983  0.616672  0.500001  1
  W  W43  1  0.665048  0.001765  0.500004  1
  W  W44  1  0.748788  0.126155  0.500003  1
  W  W45  1  0.832847  0.249246  0.500002  1
  W  W46  1  0.916174  0.372511  0.500003  1
  W  W47  1  0.830348  0.002711  0.500004  1
  W  W48  1  0.916302  0.124949  0.500003  1
  S  S49  1  0.094968  0.799729  0.387747  1
  S  S50  1  0.172298  0.921234  0.387862  1
  S  S51  1  0.084761  0.534986  0.388317  1
  S  S52  1  0.166065  0.666711  0.391298  1
  S  S53  1  0.254768  0.793609  0.388272  1
  S  S54  1  0.335778  0.918495  0.388899  1
  S  S55  1  0.083543  0.289926  0.388963  1
  S  S56  1  0.167490  0.413837  0.388818  1
  S  S57  1  0.250248  0.540877  0.389410  1
  S  S58  1  0.333488  0.666698  0.389554  1
  S  S59  1  0.417909  0.792497  0.388894  1
  S  S60  1  0.499999  0.917978  0.388788  1
  S  S61  1  0.083846  0.041987  0.389404  1
  S  S62  1  0.167078  0.166471  0.389056  1
  S  S63  1  0.250518  0.290872  0.388964  1
  S  S64  1  0.333616  0.416437  0.389209  1
  S  S65  1  0.416720  0.541761  0.389327  1
  S  S66  1  0.500000  0.666815  0.389236  1
  S  S67  1  0.582089  0.792497  0.388892  1
  S  S68  1  0.664221  0.918495  0.388897  1
  S  S69  1  0.252218  0.043761  0.388677  1
  S  S70  1  0.334199  0.167554  0.388868  1
  S  S71  1  0.416951  0.292210  0.389018  1
  S  S72  1  0.500000  0.416997  0.389122  1
  S  S73  1  0.583279  0.541762  0.389324  1
  S  S74  1  0.666513  0.666698  0.389550  1
  S  S75  1  0.745232  0.793611  0.388268  1
  S  S76  1  0.827701  0.921234  0.387861  1
  S  S77  1  0.417511  0.043115  0.388814  1
  S  S78  1  0.500000  0.167745  0.388887  1
  S  S79  1  0.583049  0.292210  0.389017  1
  S  S80  1  0.666384  0.416437  0.389206  1
  S  S81  1  0.749753  0.540878  0.389405  1
  S  S82  1  0.833937  0.666712  0.391296  1
  S  S83  1  0.905032  0.799729  0.387747  1
  S  S84  1  -0.000000  0.916239  0.392037  1
  S  S85  1  0.582489  0.043115  0.388814  1
  S  S86  1  0.665801  0.167554  0.388866  1
  S  S87  1  0.749482  0.290872  0.388962  1
  S  S88  1  0.832510  0.413836  0.388815  1
  S  S89  1  0.915240  0.534986  0.388316  1
  S  S90  1  0.000000  0.651191  0.386870  1
  S  S91  1  0.747781  0.043760  0.388675  1
  S  S92  1  0.832922  0.166472  0.389054  1
  S  S93  1  0.916457  0.289926  0.388962  1
  S  S94  1  0.000001  0.412947  0.388832  1
  S  S95  1  0.916153  0.041986  0.389403  1
  S  S96  1  0.000000  0.165915  0.389176  1
  S  S97  1  0.094969  0.799729  0.612253  1
  S  S98  1  0.172299  0.921234  0.612137  1
  S  S99  1  0.084760  0.534986  0.611682  1
  S  S100  1  0.166064  0.666711  0.608703  1
  S  S101  1  0.254767  0.793611  0.611729  1
  S  S102  1  0.335778  0.918495  0.611102  1
  S  S103  1  0.083543  0.289926  0.611036  1
  S  S104  1  0.167490  0.413836  0.611183  1
  S  S105  1  0.250248  0.540877  0.610593  1
  S  S106  1  0.333488  0.666698  0.610449  1
  S  S107  1  0.417908  0.792497  0.611109  1
  S  S108  1  0.500000  0.917977  0.611213  1
  S  S109  1  0.083848  0.041985  0.610595  1
  S  S110  1  0.167077  0.166472  0.610945  1
  S  S111  1  0.250517  0.290872  0.611037  1
  S  S112  1  0.333616  0.416436  0.610794  1
  S  S113  1  0.416722  0.541761  0.610674  1
  S  S114  1  0.500001  0.666814  0.610763  1
  S  S115  1  0.582091  0.792497  0.611107  1
  S  S116  1  0.664222  0.918495  0.611100  1
  S  S117  1  0.252217  0.043760  0.611323  1
  S  S118  1  0.334199  0.167555  0.611136  1
  S  S119  1  0.416951  0.292209  0.610984  1
  S  S120  1  0.500000  0.416998  0.610877  1
  S  S121  1  0.583279  0.541762  0.610671  1
  S  S122  1  0.666513  0.666698  0.610444  1
  S  S123  1  0.745232  0.793610  0.611726  1
  S  S124  1  0.827701  0.921234  0.612135  1
  S  S125  1  0.417511  0.043115  0.611189  1
  S  S126  1  0.500000  0.167744  0.611114  1
  S  S127  1  0.583050  0.292210  0.610983  1
  S  S128  1  0.666384  0.416437  0.610790  1
  S  S129  1  0.749753  0.540878  0.610590  1
  S  S130  1  0.833936  0.666712  0.608700  1
  S  S131  1  0.905031  0.799730  0.612252  1
  S  S132  1  -0.000000  0.916238  0.607962  1
  S  S133  1  0.582489  0.043115  0.611187  1
  S  S134  1  0.665802  0.167554  0.611133  1
  S  S135  1  0.749482  0.290872  0.611034  1
  S  S136  1  0.832510  0.413836  0.611180  1
  S  S137  1  0.915239  0.534985  0.611680  1
  S  S138  1  0.000000  0.651190  0.613130  1
  S  S139  1  0.747782  0.043761  0.611322  1
  S  S140  1  0.832922  0.166472  0.610944  1
  S  S141  1  0.916457  0.289927  0.611034  1
  S  S142  1  0.000000  0.412948  0.611163  1
  S  S143  1  0.916153  0.041987  0.610597  1
  S  S144  1  -0.000000  0.165915  0.610824  1
