# 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  0.083333  0.791660  0.339760  1
  W  W2  1  -0.000496  0.749756  0.502582  1
  W  W3  1  0.083333  0.875549  0.502451  1
  W  W4  1  -0.000175  0.500598  0.500457  1
  W  W5  1  0.083333  0.627120  0.501383  1
  W  W6  1  0.167163  0.749756  0.502582  1
  W  W7  1  0.248022  0.873973  0.501415  1
  W  W8  1  0.000001  0.250457  0.500028  1
  W  W9  1  0.083333  0.375642  0.500200  1
  W  W10  1  0.166842  0.500598  0.500457  1
  W  W11  1  0.250302  0.625113  0.500153  1
  W  W12  1  0.333432  0.749673  0.500180  1
  W  W13  1  0.416432  0.874532  0.500440  1
  W  W14  1  0.000226  0.000301  0.500141  1
  W  W15  1  0.083333  0.125561  0.500118  1
  W  W16  1  0.166666  0.250457  0.500028  1
  W  W17  1  0.249984  0.375395  0.500061  1
  W  W18  1  0.333400  0.500186  0.500120  1
  W  W19  1  0.416976  0.624722  0.500121  1
  W  W20  1  0.499896  0.749677  0.500121  1
  W  W21  1  0.583334  0.874661  0.500144  1
  W  W22  1  0.166441  0.000301  0.500141  1
  W  W23  1  0.249791  0.125120  0.500122  1
  W  W24  1  0.333227  0.250160  0.499958  1
  W  W25  1  0.416693  0.374990  0.499978  1
  W  W26  1  0.500054  0.499814  0.500032  1
  W  W27  1  0.583333  0.624757  0.500048  1
  W  W28  1  0.666770  0.749677  0.500121  1
  W  W29  1  0.750235  0.874532  0.500440  1
  W  W30  1  0.332845  -0.000129  0.500459  1
  W  W31  1  0.416488  0.124816  0.500049  1
  W  W32  1  0.499937  0.249822  0.499940  1
  W  W33  1  0.583333  0.374833  0.499978  1
  W  W34  1  0.666612  0.499814  0.500032  1
  W  W35  1  0.749691  0.624722  0.500121  1
  W  W36  1  0.833235  0.749673  0.500180  1
  W  W37  1  0.918644  0.873973  0.501415  1
  W  W38  1  0.499787  -0.000367  0.500174  1
  W  W39  1  0.583333  0.124728  0.499961  1
  W  W40  1  0.666730  0.249822  0.499940  1
  W  W41  1  0.749974  0.374990  0.499978  1
  W  W42  1  0.833266  0.500186  0.500120  1
  W  W43  1  0.916364  0.625113  0.500153  1
  W  W44  1  0.666879  -0.000367  0.500174  1
  W  W45  1  0.750178  0.124816  0.500049  1
  W  W46  1  0.833440  0.250160  0.499957  1
  W  W47  1  0.916682  0.375395  0.500061  1
  W  W48  1  0.833822  -0.000129  0.500459  1
  W  W49  1  0.916875  0.125120  0.500122  1
  S  S50  1  0.166397  0.916307  0.390276  1
  S  S51  1  0.083333  0.543057  0.390532  1
  S  S52  1  0.166410  0.667176  0.390237  1
  S  S53  1  0.249425  0.791612  0.390309  1
  S  S54  1  0.332135  0.915977  0.390603  1
  S  S55  1  0.083333  0.292276  0.389333  1
  S  S56  1  0.166591  0.417342  0.389495  1
  S  S57  1  0.250027  0.541779  0.389406  1
  S  S58  1  0.333845  0.666385  0.389422  1
  S  S59  1  0.416669  0.791527  0.389432  1
  S  S60  1  0.499687  0.916308  0.389512  1
  S  S61  1  0.083333  0.042343  0.389442  1
  S  S62  1  0.166649  0.167083  0.389302  1
  S  S63  1  0.249982  0.292043  0.389196  1
  S  S64  1  0.333377  0.416854  0.389303  1
  S  S65  1  0.416809  0.541511  0.389229  1
  S  S66  1  0.500090  0.666432  0.389215  1
  S  S67  1  0.583333  0.791354  0.389427  1
  S  S68  1  0.666980  0.916308  0.389513  1
  S  S69  1  0.249980  0.041742  0.389465  1
  S  S70  1  0.333198  0.166677  0.389355  1
  S  S71  1  0.416648  0.291632  0.389203  1
  S  S72  1  0.500041  0.416506  0.389186  1
  S  S73  1  0.583333  0.541448  0.389181  1
  S  S74  1  0.666577  0.666432  0.389215  1
  S  S75  1  0.749998  0.791527  0.389432  1
  S  S76  1  0.834531  0.915977  0.390603  1
  S  S77  1  0.416318  0.041275  0.389542  1
  S  S78  1  0.499904  0.166408  0.389251  1
  S  S79  1  0.583333  0.291455  0.389248  1
  S  S80  1  0.666625  0.416506  0.389186  1
  S  S81  1  0.749858  0.541511  0.389228  1
  S  S82  1  0.832822  0.666385  0.389422  1
  S  S83  1  0.917241  0.791612  0.390309  1
  S  S84  1  0.000270  0.916307  0.390276  1
  S  S85  1  0.583333  0.041247  0.389420  1
  S  S86  1  0.666763  0.166408  0.389251  1
  S  S87  1  0.750019  0.291632  0.389203  1
  S  S88  1  0.833290  0.416854  0.389303  1
  S  S89  1  0.916640  0.541779  0.389406  1
  S  S90  1  0.000257  0.667176  0.390237  1
  S  S91  1  0.750348  0.041275  0.389542  1
  S  S92  1  0.833469  0.166677  0.389355  1
  S  S93  1  0.916684  0.292043  0.389196  1
  S  S94  1  0.000076  0.417342  0.389495  1
  S  S95  1  0.916687  0.041742  0.389465  1
  S  S96  1  0.000018  0.167083  0.389302  1
  S  S97  1  0.083333  0.791726  0.610188  1
  S  S98  1  0.165430  0.917210  0.612777  1
  S  S99  1  0.083333  0.542523  0.610878  1
  S  S100  1  0.167761  0.667386  0.612872  1
  S  S101  1  0.249865  0.790487  0.612862  1
  S  S102  1  0.332675  0.916243  0.610865  1
  S  S103  1  0.083333  0.292166  0.610781  1
  S  S104  1  0.166750  0.417110  0.611009  1
  S  S105  1  0.250277  0.541900  0.611238  1
  S  S106  1  0.333645  0.666468  0.611037  1
  S  S107  1  0.416684  0.791284  0.611195  1
  S  S108  1  0.499938  0.916345  0.610966  1
  S  S109  1  0.083333  0.042111  0.610987  1
  S  S110  1  0.166644  0.167141  0.610888  1
  S  S111  1  0.250023  0.292008  0.610773  1
  S  S112  1  0.333433  0.416782  0.610792  1
  S  S113  1  0.416877  0.541495  0.610969  1
  S  S114  1  0.500141  0.666398  0.610965  1
  S  S115  1  0.583333  0.791348  0.610799  1
  S  S116  1  0.666728  0.916345  0.610966  1
  S  S117  1  0.249731  0.041862  0.611172  1
  S  S118  1  0.333247  0.166771  0.610729  1
  S  S119  1  0.416656  0.291621  0.610723  1
  S  S120  1  0.500039  0.416478  0.610815  1
  S  S121  1  0.583333  0.541431  0.610849  1
  S  S122  1  0.666526  0.666398  0.610965  1
  S  S123  1  0.749983  0.791284  0.611195  1
  S  S124  1  0.833992  0.916243  0.610865  1
  S  S125  1  0.416490  0.041486  0.610930  1
  S  S126  1  0.499965  0.166449  0.610695  1
  S  S127  1  0.583333  0.291436  0.610713  1
  S  S128  1  0.666628  0.416478  0.610815  1
  S  S129  1  0.749789  0.541495  0.610969  1
  S  S130  1  0.833021  0.666468  0.611037  1
  S  S131  1  0.916802  0.790487  0.612862  1
  S  S132  1  0.001237  0.917210  0.612777  1
  S  S133  1  0.583333  0.041380  0.610693  1
  S  S134  1  0.666701  0.166449  0.610695  1
  S  S135  1  0.750011  0.291621  0.610723  1
  S  S136  1  0.833233  0.416782  0.610792  1
  S  S137  1  0.916389  0.541900  0.611238  1
  S  S138  1  -0.001094  0.667386  0.612872  1
  S  S139  1  0.750176  0.041486  0.610930  1
  S  S140  1  0.833420  0.166771  0.610729  1
  S  S141  1  0.916644  0.292008  0.610773  1
  S  S142  1  -0.000083  0.417110  0.611009  1
  S  S143  1  0.916936  0.041862  0.611172  1
  S  S144  1  0.000023  0.167141  0.610888  1
