# generated using pymatgen
data_HgW48S95
_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   HgW48S95
_chemical_formula_sum   'Hg1 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
  Hg  Hg1  1  0.083332  0.791706  0.194117  1
  W  W2  1  0.003573  0.751824  0.509825  1
  W  W3  1  0.083334  0.871417  0.509903  1
  W  W4  1  0.000137  0.500778  0.501509  1
  W  W5  1  0.083333  0.626883  0.505557  1
  W  W6  1  0.163093  0.751824  0.509825  1
  W  W7  1  0.248209  0.874071  0.505836  1
  W  W8  1  0.000078  0.249930  0.499703  1
  W  W9  1  0.083333  0.375326  0.500173  1
  W  W10  1  0.166530  0.500778  0.501509  1
  W  W11  1  0.249275  0.626064  0.502610  1
  W  W12  1  0.332053  0.750073  0.502851  1
  W  W13  1  0.416022  0.874699  0.502109  1
  W  W14  1  0.000639  0.998931  0.502853  1
  W  W15  1  0.083333  0.124562  0.500674  1
  W  W16  1  0.166589  0.249930  0.499704  1
  W  W17  1  0.249829  0.375264  0.499626  1
  W  W18  1  0.332940  0.500519  0.499953  1
  W  W19  1  0.416298  0.625281  0.500461  1
  W  W20  1  0.499599  0.750071  0.500829  1
  W  W21  1  0.583333  0.874856  0.501092  1
  W  W22  1  0.166028  0.998931  0.502853  1
  W  W23  1  0.249698  0.124474  0.500360  1
  W  W24  1  0.333139  0.249893  0.499194  1
  W  W25  1  0.416490  0.375144  0.498789  1
  W  W26  1  0.499866  0.500191  0.498984  1
  W  W27  1  0.583334  0.625170  0.499730  1
  W  W28  1  0.667068  0.750071  0.500829  1
  W  W29  1  0.750644  0.874699  0.502109  1
  W  W30  1  0.332710  0.999488  0.501882  1
  W  W31  1  0.416439  0.124708  0.499857  1
  W  W32  1  0.499907  0.249920  0.498752  1
  W  W33  1  0.583333  0.375063  0.498436  1
  W  W34  1  0.666801  0.500191  0.498984  1
  W  W35  1  0.750369  0.625281  0.500461  1
  W  W36  1  0.834614  0.750073  0.502851  1
  W  W37  1  0.918458  0.874071  0.505836  1
  W  W38  1  0.499791  0.999721  0.500810  1
  W  W39  1  0.583333  0.124791  0.499554  1
  W  W40  1  0.666760  0.249920  0.498752  1
  W  W41  1  0.750177  0.375144  0.498788  1
  W  W42  1  0.833727  0.500519  0.499952  1
  W  W43  1  0.917392  0.626064  0.502609  1
  W  W44  1  0.666876  0.999721  0.500809  1
  W  W45  1  0.750227  0.124708  0.499856  1
  W  W46  1  0.833527  0.249893  0.499193  1
  W  W47  1  0.916837  0.375265  0.499625  1
  W  W48  1  0.833957  0.999488  0.501882  1
  W  W49  1  0.916968  0.124474  0.500360  1
  S  S50  1  0.163890  0.912513  0.395480  1
  S  S51  1  0.083333  0.544181  0.392441  1
  S  S52  1  0.163944  0.670938  0.395275  1
  S  S53  1  0.244543  0.791660  0.395476  1
  S  S54  1  0.331072  0.915371  0.392872  1
  S  S55  1  0.083333  0.291899  0.389170  1
  S  S56  1  0.166356  0.417736  0.389798  1
  S  S57  1  0.248956  0.543265  0.390594  1
  S  S58  1  0.331987  0.667508  0.391072  1
  S  S59  1  0.415005  0.791688  0.391178  1
  S  S60  1  0.499307  0.916133  0.390732  1
  S  S61  1  0.083333  0.040228  0.391222  1
  S  S62  1  0.166456  0.166071  0.389508  1
  S  S63  1  0.249672  0.291784  0.388783  1
  S  S64  1  0.332808  0.417285  0.388750  1
  S  S65  1  0.416050  0.542294  0.389022  1
  S  S66  1  0.499534  0.667092  0.389573  1
  S  S67  1  0.583333  0.791695  0.390255  1
  S  S68  1  0.667359  0.916133  0.390732  1
  S  S69  1  0.249034  0.040109  0.390949  1
  S  S70  1  0.332856  0.166021  0.389118  1
  S  S71  1  0.416335  0.291589  0.388183  1
  S  S72  1  0.499776  0.416914  0.387981  1
  S  S73  1  0.583334  0.542089  0.388472  1
  S  S74  1  0.667133  0.667092  0.389572  1
  S  S75  1  0.751661  0.791688  0.391177  1
  S  S76  1  0.835595  0.915371  0.392872  1
  S  S77  1  0.415908  0.040733  0.390231  1
  S  S78  1  0.499770  0.166125  0.388676  1
  S  S79  1  0.583333  0.291508  0.387895  1
  S  S80  1  0.666890  0.416914  0.387981  1
  S  S81  1  0.750617  0.542294  0.389021  1
  S  S82  1  0.834679  0.667507  0.391072  1
  S  S83  1  0.922123  0.791660  0.395475  1
  S  S84  1  0.002777  0.912513  0.395480  1
  S  S85  1  0.583333  0.040958  0.389734  1
  S  S86  1  0.666897  0.166126  0.388676  1
  S  S87  1  0.750332  0.291588  0.388183  1
  S  S88  1  0.833859  0.417284  0.388748  1
  S  S89  1  0.917711  0.543265  0.390594  1
  S  S90  1  0.002723  0.670938  0.395274  1
  S  S91  1  0.750759  0.040732  0.390230  1
  S  S92  1  0.833810  0.166022  0.389117  1
  S  S93  1  0.916995  0.291785  0.388783  1
  S  S94  1  0.000311  0.417736  0.389798  1
  S  S95  1  0.917633  0.040109  0.390949  1
  S  S96  1  0.000211  0.166071  0.389507  1
  S  S97  1  0.083333  0.791654  0.624060  1
  S  S98  1  0.165561  0.916845  0.617019  1
  S  S99  1  0.083333  0.541608  0.613350  1
  S  S100  1  0.167415  0.667396  0.616809  1
  S  S101  1  0.249650  0.790680  0.616973  1
  S  S102  1  0.333407  0.916683  0.613747  1
  S  S103  1  0.083333  0.291669  0.610473  1
  S  S104  1  0.166775  0.416656  0.611028  1
  S  S105  1  0.250247  0.541870  0.611975  1
  S  S106  1  0.333597  0.666496  0.612509  1
  S  S107  1  0.416598  0.791342  0.612525  1
  S  S108  1  0.500042  0.916609  0.611937  1
  S  S109  1  0.083333  0.041882  0.612663  1
  S  S110  1  0.166667  0.166751  0.610866  1
  S  S111  1  0.250053  0.291716  0.610105  1
  S  S112  1  0.333437  0.416754  0.610019  1
  S  S113  1  0.416801  0.541581  0.610403  1
  S  S114  1  0.500081  0.666499  0.610934  1
  S  S115  1  0.583333  0.791451  0.611473  1
  S  S116  1  0.666624  0.916609  0.611937  1
  S  S117  1  0.249690  0.041723  0.612306  1
  S  S118  1  0.333243  0.166723  0.610368  1
  S  S119  1  0.416668  0.291736  0.609481  1
  S  S120  1  0.500044  0.416646  0.609314  1
  S  S121  1  0.583334  0.541530  0.609823  1
  S  S122  1  0.666586  0.666500  0.610934  1
  S  S123  1  0.750069  0.791341  0.612525  1
  S  S124  1  0.833260  0.916684  0.613747  1
  S  S125  1  0.416628  0.041794  0.611449  1
  S  S126  1  0.499986  0.166809  0.609960  1
  S  S127  1  0.583333  0.291734  0.609221  1
  S  S128  1  0.666622  0.416645  0.609314  1
  S  S129  1  0.749866  0.541580  0.610402  1
  S  S130  1  0.833070  0.666496  0.612509  1
  S  S131  1  0.917016  0.790680  0.616973  1
  S  S132  1  0.001105  0.916845  0.617019  1
  S  S133  1  0.583333  0.041803  0.610994  1
  S  S134  1  0.666680  0.166809  0.609959  1
  S  S135  1  0.749999  0.291736  0.609480  1
  S  S136  1  0.833229  0.416754  0.610018  1
  S  S137  1  0.916419  0.541870  0.611975  1
  S  S138  1  0.999251  0.667396  0.616809  1
  S  S139  1  0.750039  0.041794  0.611449  1
  S  S140  1  0.833423  0.166723  0.610367  1
  S  S141  1  0.916613  0.291716  0.610104  1
  S  S142  1  0.999891  0.416656  0.611027  1
  S  S143  1  0.916976  0.041724  0.612306  1
  S  S144  1  1.000000  0.166751  0.610865  1
