# generated using pymatgen
data_HgW47S96
_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   HgW47S96
_chemical_formula_sum   'Hg1 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
  Hg  Hg1  1  0.000007  0.748371  0.500000  1
  W  W2  1  0.088305  0.878297  0.500001  1
  W  W3  1  -0.000001  0.496115  0.500001  1
  W  W4  1  0.083633  0.619065  0.500001  1
  W  W5  1  0.171310  0.752421  0.500001  1
  W  W6  1  0.252813  0.876811  0.500003  1
  W  W7  1  -0.000000  0.248802  0.500002  1
  W  W8  1  0.083561  0.372953  0.500002  1
  W  W9  1  0.167361  0.497487  0.500002  1
  W  W10  1  0.249846  0.624980  0.500002  1
  W  W11  1  0.335153  0.750682  0.500003  1
  W  W12  1  0.417516  0.876084  0.500004  1
  W  W13  1  0.000000  0.000053  0.500002  1
  W  W14  1  0.083589  0.124641  0.500003  1
  W  W15  1  0.166995  0.249218  0.500002  1
  W  W16  1  0.250445  0.374008  0.500002  1
  W  W17  1  0.333326  0.499944  0.500003  1
  W  W18  1  0.416685  0.625326  0.500002  1
  W  W19  1  0.499999  0.750596  0.500003  1
  W  W20  1  0.582484  0.876084  0.500004  1
  W  W21  1  0.168497  0.001551  0.500003  1
  W  W22  1  0.250848  0.125664  0.500004  1
  W  W23  1  0.333747  0.250183  0.500003  1
  W  W24  1  0.416762  0.375290  0.500003  1
  W  W25  1  0.499999  0.500291  0.500003  1
  W  W26  1  0.583313  0.625326  0.500001  1
  W  W27  1  0.664846  0.750681  0.500003  1
  W  W28  1  0.747188  0.876810  0.500003  1
  W  W29  1  0.334518  0.001242  0.500004  1
  W  W30  1  0.417038  0.125892  0.500004  1
  W  W31  1  0.500000  0.250646  0.500002  1
  W  W32  1  0.583238  0.375290  0.500003  1
  W  W33  1  0.666673  0.499943  0.500003  1
  W  W34  1  0.750153  0.624979  0.500002  1
  W  W35  1  0.828690  0.752419  0.500001  1
  W  W36  1  0.911697  0.878295  0.500001  1
  W  W37  1  0.500000  0.001135  0.500004  1
  W  W38  1  0.582962  0.125892  0.500004  1
  W  W39  1  0.666253  0.250181  0.500003  1
  W  W40  1  0.749554  0.374007  0.500001  1
  W  W41  1  0.832637  0.497486  0.500002  1
  W  W42  1  0.916365  0.619063  0.500001  1
  W  W43  1  0.665482  0.001241  0.500004  1
  W  W44  1  0.749153  0.125662  0.500003  1
  W  W45  1  0.833005  0.249217  0.500002  1
  W  W46  1  0.916439  0.372953  0.500002  1
  W  W47  1  0.831504  0.001550  0.500002  1
  W  W48  1  0.916412  0.124640  0.500002  1
  S  S49  1  0.094753  0.798043  0.384844  1
  S  S50  1  0.170237  0.919462  0.388513  1
  S  S51  1  0.084167  0.536915  0.388680  1
  S  S52  1  0.165402  0.667093  0.391309  1
  S  S53  1  0.253798  0.793163  0.388815  1
  S  S54  1  0.335129  0.918163  0.388738  1
  S  S55  1  0.083471  0.290122  0.389035  1
  S  S56  1  0.167073  0.414696  0.389059  1
  S  S57  1  0.249975  0.541444  0.389306  1
  S  S58  1  0.333263  0.666796  0.389265  1
  S  S59  1  0.417566  0.792531  0.388990  1
  S  S60  1  0.500000  0.917888  0.388918  1
  S  S61  1  0.083535  0.041596  0.389152  1
  S  S62  1  0.166940  0.166251  0.389126  1
  S  S63  1  0.250268  0.291046  0.389083  1
  S  S64  1  0.333370  0.416635  0.389271  1
  S  S65  1  0.416616  0.541915  0.389388  1
  S  S66  1  0.499999  0.667019  0.389303  1
  S  S67  1  0.582434  0.792530  0.388990  1
  S  S68  1  0.664872  0.918163  0.388739  1
  S  S69  1  0.251315  0.042869  0.388942  1
  S  S70  1  0.333874  0.167264  0.388977  1
  S  S71  1  0.416796  0.292165  0.389144  1
  S  S72  1  0.500000  0.417061  0.389235  1
  S  S73  1  0.583383  0.541914  0.389388  1
  S  S74  1  0.666736  0.666796  0.389266  1
  S  S75  1  0.746202  0.793162  0.388815  1
  S  S76  1  0.829764  0.919461  0.388513  1
  S  S77  1  0.417220  0.042852  0.388905  1
  S  S78  1  0.500000  0.167585  0.389050  1
  S  S79  1  0.583204  0.292164  0.389144  1
  S  S80  1  0.666630  0.416633  0.389271  1
  S  S81  1  0.750023  0.541443  0.389306  1
  S  S82  1  0.834598  0.667092  0.391309  1
  S  S83  1  0.905251  0.798040  0.384847  1
  S  S84  1  0.000000  0.915920  0.391174  1
  S  S85  1  0.582781  0.042852  0.388905  1
  S  S86  1  0.666127  0.167262  0.388978  1
  S  S87  1  0.749732  0.291045  0.389084  1
  S  S88  1  0.832926  0.414695  0.389059  1
  S  S89  1  0.915832  0.536914  0.388679  1
  S  S90  1  -0.000001  0.653295  0.384381  1
  S  S91  1  0.748686  0.042868  0.388942  1
  S  S92  1  0.833061  0.166250  0.389126  1
  S  S93  1  0.916528  0.290122  0.389035  1
  S  S94  1  -0.000000  0.413685  0.388793  1
  S  S95  1  0.916465  0.041595  0.389152  1
  S  S96  1  -0.000001  0.165806  0.389194  1
  S  S97  1  0.094752  0.798043  0.615156  1
  S  S98  1  0.170237  0.919462  0.611485  1
  S  S99  1  0.084167  0.536915  0.611318  1
  S  S100  1  0.165402  0.667093  0.608690  1
  S  S101  1  0.253798  0.793163  0.611183  1
  S  S102  1  0.335128  0.918164  0.611259  1
  S  S103  1  0.083472  0.290122  0.610962  1
  S  S104  1  0.167073  0.414696  0.610938  1
  S  S105  1  0.249975  0.541444  0.610692  1
  S  S106  1  0.333263  0.666796  0.610733  1
  S  S107  1  0.417566  0.792531  0.611008  1
  S  S108  1  0.500000  0.917887  0.611082  1
  S  S109  1  0.083535  0.041596  0.610846  1
  S  S110  1  0.166940  0.166251  0.610871  1
  S  S111  1  0.250267  0.291046  0.610912  1
  S  S112  1  0.333370  0.416635  0.610726  1
  S  S113  1  0.416616  0.541915  0.610609  1
  S  S114  1  0.499999  0.667020  0.610695  1
  S  S115  1  0.582434  0.792530  0.611008  1
  S  S116  1  0.664872  0.918163  0.611259  1
  S  S117  1  0.251315  0.042869  0.611055  1
  S  S118  1  0.333874  0.167264  0.611019  1
  S  S119  1  0.416796  0.292165  0.610853  1
  S  S120  1  0.500000  0.417061  0.610762  1
  S  S121  1  0.583383  0.541914  0.610609  1
  S  S122  1  0.666736  0.666796  0.610733  1
  S  S123  1  0.746202  0.793161  0.611183  1
  S  S124  1  0.829764  0.919461  0.611485  1
  S  S125  1  0.417219  0.042852  0.611092  1
  S  S126  1  0.500000  0.167585  0.610946  1
  S  S127  1  0.583204  0.292164  0.610853  1
  S  S128  1  0.666630  0.416633  0.610727  1
  S  S129  1  0.750023  0.541443  0.610692  1
  S  S130  1  0.834598  0.667092  0.608689  1
  S  S131  1  0.905251  0.798040  0.615153  1
  S  S132  1  0.000000  0.915920  0.608825  1
  S  S133  1  0.582782  0.042852  0.611092  1
  S  S134  1  0.666127  0.167262  0.611019  1
  S  S135  1  0.749733  0.291045  0.610912  1
  S  S136  1  0.832926  0.414696  0.610938  1
  S  S137  1  0.915831  0.536914  0.611319  1
  S  S138  1  -0.000001  0.653295  0.615617  1
  S  S139  1  0.748686  0.042868  0.611055  1
  S  S140  1  0.833060  0.166250  0.610871  1
  S  S141  1  0.916528  0.290122  0.610962  1
  S  S142  1  -0.000000  0.413685  0.611205  1
  S  S143  1  0.916465  0.041595  0.610846  1
  S  S144  1  -0.000000  0.165806  0.610804  1
