# 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  -0.000000  0.748703  0.499998  1
  W  W2  1  0.088613  0.879018  0.500000  1
  W  W3  1  -0.000000  0.496091  0.499999  1
  W  W4  1  0.084323  0.618474  0.499999  1
  W  W5  1  0.172454  0.752253  0.499999  1
  W  W6  1  0.252849  0.876837  0.499998  1
  W  W7  1  -0.000000  0.248592  0.500001  1
  W  W8  1  0.083586  0.372718  0.500001  1
  W  W9  1  0.166920  0.497337  0.499999  1
  W  W10  1  0.249708  0.625080  0.500000  1
  W  W11  1  0.335171  0.751142  0.499999  1
  W  W12  1  0.417664  0.876261  0.499999  1
  W  W13  1  -0.000000  -0.000215  0.499997  1
  W  W14  1  0.083633  0.124488  0.499998  1
  W  W15  1  0.166999  0.249057  0.500001  1
  W  W16  1  0.250401  0.373886  0.500001  1
  W  W17  1  0.333266  0.499957  0.500001  1
  W  W18  1  0.416693  0.625463  0.500000  1
  W  W19  1  0.500000  0.750816  0.500000  1
  W  W20  1  0.582336  0.876261  0.499999  1
  W  W21  1  0.168833  0.001253  0.499997  1
  W  W22  1  0.250947  0.125624  0.499999  1
  W  W23  1  0.333744  0.250139  0.500000  1
  W  W24  1  0.416727  0.375303  0.500000  1
  W  W25  1  0.500000  0.500392  0.500002  1
  W  W26  1  0.583307  0.625463  0.500000  1
  W  W27  1  0.664828  0.751141  0.499997  1
  W  W28  1  0.747151  0.876837  0.499997  1
  W  W29  1  0.334647  0.001383  0.499999  1
  W  W30  1  0.417088  0.125950  0.499999  1
  W  W31  1  0.500000  0.250668  0.499998  1
  W  W32  1  0.583273  0.375303  0.500000  1
  W  W33  1  0.666734  0.499956  0.500001  1
  W  W34  1  0.750292  0.625081  0.499999  1
  W  W35  1  0.827547  0.752253  0.499998  1
  W  W36  1  0.911387  0.879018  0.499999  1
  W  W37  1  0.500000  0.001242  0.499997  1
  W  W38  1  0.582912  0.125950  0.499998  1
  W  W39  1  0.666256  0.250139  0.499999  1
  W  W40  1  0.749599  0.373886  0.500000  1
  W  W41  1  0.833080  0.497337  0.499998  1
  W  W42  1  0.915677  0.618474  0.499998  1
  W  W43  1  0.665354  0.001383  0.499998  1
  W  W44  1  0.749053  0.125625  0.499999  1
  W  W45  1  0.833000  0.249056  0.500000  1
  W  W46  1  0.916414  0.372718  0.500001  1
  W  W47  1  0.831167  0.001253  0.499996  1
  W  W48  1  0.916367  0.124488  0.499998  1
  S  S49  1  0.094528  0.797784  0.385323  1
  S  S50  1  0.170457  0.919330  0.388142  1
  S  S51  1  0.083947  0.536813  0.388310  1
  S  S52  1  0.165440  0.667115  0.391504  1
  S  S53  1  0.253943  0.793423  0.388410  1
  S  S54  1  0.335208  0.918272  0.388846  1
  S  S55  1  0.083461  0.289935  0.389034  1
  S  S56  1  0.166986  0.414576  0.389095  1
  S  S57  1  0.249802  0.541406  0.389480  1
  S  S58  1  0.333255  0.666998  0.389434  1
  S  S59  1  0.417621  0.792751  0.388982  1
  S  S60  1  0.500000  0.918053  0.388839  1
  S  S61  1  0.083652  0.041409  0.389301  1
  S  S62  1  0.166955  0.166100  0.389166  1
  S  S63  1  0.250236  0.290938  0.389110  1
  S  S64  1  0.333300  0.416653  0.389343  1
  S  S65  1  0.416545  0.542037  0.389479  1
  S  S66  1  0.500000  0.667186  0.389392  1
  S  S67  1  0.582379  0.792751  0.388982  1
  S  S68  1  0.664792  0.918272  0.388846  1
  S  S69  1  0.251411  0.042820  0.388950  1
  S  S70  1  0.333913  0.167257  0.388985  1
  S  S71  1  0.416772  0.292180  0.389179  1
  S  S72  1  0.500001  0.417120  0.389313  1
  S  S73  1  0.583456  0.542037  0.389480  1
  S  S74  1  0.666745  0.666998  0.389435  1
  S  S75  1  0.746057  0.793423  0.388410  1
  S  S76  1  0.829543  0.919330  0.388142  1
  S  S77  1  0.417269  0.042936  0.388878  1
  S  S78  1  0.500000  0.167634  0.389039  1
  S  S79  1  0.583229  0.292180  0.389180  1
  S  S80  1  0.666701  0.416653  0.389343  1
  S  S81  1  0.750198  0.541406  0.389482  1
  S  S82  1  0.834560  0.667115  0.391504  1
  S  S83  1  0.905471  0.797784  0.385324  1
  S  S84  1  -0.000000  0.915812  0.391352  1
  S  S85  1  0.582731  0.042937  0.388878  1
  S  S86  1  0.666086  0.167257  0.388987  1
  S  S87  1  0.749763  0.290938  0.389112  1
  S  S88  1  0.833013  0.414576  0.389096  1
  S  S89  1  0.916053  0.536813  0.388310  1
  S  S90  1  0.000000  0.653846  0.384998  1
  S  S91  1  0.748590  0.042821  0.388950  1
  S  S92  1  0.833045  0.166100  0.389166  1
  S  S93  1  0.916539  0.289935  0.389034  1
  S  S94  1  -0.000000  0.413540  0.388948  1
  S  S95  1  0.916348  0.041408  0.389301  1
  S  S96  1  0.000000  0.165582  0.389255  1
  S  S97  1  0.094528  0.797784  0.614676  1
  S  S98  1  0.170458  0.919331  0.611860  1
  S  S99  1  0.083947  0.536813  0.611688  1
  S  S100  1  0.165439  0.667115  0.608494  1
  S  S101  1  0.253942  0.793422  0.611592  1
  S  S102  1  0.335208  0.918274  0.611159  1
  S  S103  1  0.083460  0.289935  0.610964  1
  S  S104  1  0.166986  0.414577  0.610905  1
  S  S105  1  0.249802  0.541406  0.610519  1
  S  S106  1  0.333254  0.666998  0.610565  1
  S  S107  1  0.417620  0.792751  0.611019  1
  S  S108  1  0.500000  0.918053  0.611163  1
  S  S109  1  0.083652  0.041410  0.610699  1
  S  S110  1  0.166954  0.166099  0.610833  1
  S  S111  1  0.250235  0.290939  0.610890  1
  S  S112  1  0.333299  0.416654  0.610657  1
  S  S113  1  0.416545  0.542037  0.610521  1
  S  S114  1  0.500000  0.667187  0.610605  1
  S  S115  1  0.582380  0.792752  0.611020  1
  S  S116  1  0.664793  0.918273  0.611159  1
  S  S117  1  0.251410  0.042821  0.611053  1
  S  S118  1  0.333913  0.167256  0.611016  1
  S  S119  1  0.416772  0.292181  0.610824  1
  S  S120  1  0.500000  0.417121  0.610689  1
  S  S121  1  0.583455  0.542037  0.610521  1
  S  S122  1  0.666746  0.666998  0.610566  1
  S  S123  1  0.746057  0.793423  0.611591  1
  S  S124  1  0.829542  0.919330  0.611860  1
  S  S125  1  0.417269  0.042936  0.611124  1
  S  S126  1  0.500000  0.167632  0.610962  1
  S  S127  1  0.583227  0.292181  0.610825  1
  S  S128  1  0.666701  0.416654  0.610659  1
  S  S129  1  0.750198  0.541406  0.610520  1
  S  S130  1  0.834561  0.667115  0.608495  1
  S  S131  1  0.905472  0.797784  0.614677  1
  S  S132  1  0.000000  0.915814  0.608650  1
  S  S133  1  0.582731  0.042936  0.611124  1
  S  S134  1  0.666087  0.167257  0.611017  1
  S  S135  1  0.749765  0.290938  0.610891  1
  S  S136  1  0.833014  0.414578  0.610905  1
  S  S137  1  0.916053  0.536814  0.611689  1
  S  S138  1  0.000000  0.653846  0.614999  1
  S  S139  1  0.748590  0.042821  0.611054  1
  S  S140  1  0.833046  0.166100  0.610834  1
  S  S141  1  0.916540  0.289934  0.610965  1
  S  S142  1  0.000000  0.413540  0.611052  1
  S  S143  1  0.916347  0.041410  0.610698  1
  S  S144  1  0.000000  0.165583  0.610745  1
