# 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  0.749738  0.500000  1
  W  W2  1  0.088311  0.877838  0.500000  1
  W  W3  1  -0.000000  0.496849  0.500000  1
  W  W4  1  0.083393  0.619620  0.500000  1
  W  W5  1  0.171478  0.752524  0.500000  1
  W  W6  1  0.252636  0.876580  0.500000  1
  W  W7  1  -0.000000  0.249395  0.500001  1
  W  W8  1  0.083598  0.373563  0.500001  1
  W  W9  1  0.167794  0.497912  0.500001  1
  W  W10  1  0.250092  0.624772  0.500001  1
  W  W11  1  0.335330  0.750107  0.500000  1
  W  W12  1  0.417443  0.875679  0.500000  1
  W  W13  1  -0.000000  0.000286  0.500000  1
  W  W14  1  0.083540  0.125059  0.500000  1
  W  W15  1  0.167005  0.249610  0.500001  1
  W  W16  1  0.250596  0.374169  0.500002  1
  W  W17  1  0.333514  0.499676  0.500001  1
  W  W18  1  0.416794  0.624849  0.500000  1
  W  W19  1  0.500000  0.750019  0.500000  1
  W  W20  1  0.582557  0.875679  0.500000  1
  W  W21  1  0.168014  0.001844  0.500000  1
  W  W22  1  0.250698  0.125763  0.500001  1
  W  W23  1  0.333753  0.250122  0.500001  1
  W  W24  1  0.416828  0.375010  0.500001  1
  W  W25  1  0.500000  0.499843  0.500001  1
  W  W26  1  0.583206  0.624849  0.500000  1
  W  W27  1  0.664670  0.750107  0.500000  1
  W  W28  1  0.747364  0.876580  0.500000  1
  W  W29  1  0.334333  0.001027  0.500001  1
  W  W30  1  0.416970  0.125653  0.500001  1
  W  W31  1  0.500000  0.250377  0.500001  1
  W  W32  1  0.583172  0.375010  0.500001  1
  W  W33  1  0.666486  0.499676  0.500001  1
  W  W34  1  0.749908  0.624772  0.500001  1
  W  W35  1  0.828522  0.752524  0.500000  1
  W  W36  1  0.911689  0.877838  0.500000  1
  W  W37  1  0.500000  0.000798  0.500000  1
  W  W38  1  0.583030  0.125653  0.500000  1
  W  W39  1  0.666247  0.250122  0.500000  1
  W  W40  1  0.749404  0.374169  0.500001  1
  W  W41  1  0.832206  0.497912  0.500001  1
  W  W42  1  0.916607  0.619620  0.500000  1
  W  W43  1  0.665667  0.001027  0.500000  1
  W  W44  1  0.749302  0.125763  0.500000  1
  W  W45  1  0.832995  0.249610  0.500000  1
  W  W46  1  0.916402  0.373563  0.500001  1
  W  W47  1  0.831986  0.001844  0.500000  1
  W  W48  1  0.916460  0.125059  0.500000  1
  S  S49  1  0.095193  0.797856  0.384516  1
  S  S50  1  0.170047  0.919646  0.388805  1
  S  S51  1  0.084441  0.537342  0.388881  1
  S  S52  1  0.165648  0.667056  0.391050  1
  S  S53  1  0.254214  0.792916  0.388930  1
  S  S54  1  0.335027  0.917918  0.388800  1
  S  S55  1  0.083511  0.290680  0.389057  1
  S  S56  1  0.167282  0.415013  0.389052  1
  S  S57  1  0.250344  0.541350  0.389181  1
  S  S58  1  0.333480  0.666393  0.389191  1
  S  S59  1  0.417695  0.792114  0.388981  1
  S  S60  1  0.500000  0.917514  0.388952  1
  S  S61  1  0.083359  0.041973  0.389104  1
  S  S62  1  0.166938  0.166625  0.389092  1
  S  S63  1  0.250384  0.291190  0.389035  1
  S  S64  1  0.333577  0.416419  0.389127  1
  S  S65  1  0.416759  0.541470  0.389242  1
  S  S66  1  0.500000  0.666504  0.389160  1
  S  S67  1  0.582305  0.792114  0.388981  1
  S  S68  1  0.664973  0.917918  0.388801  1
  S  S69  1  0.251171  0.042930  0.388986  1
  S  S70  1  0.333852  0.167177  0.388963  1
  S  S71  1  0.416842  0.291895  0.389062  1
  S  S72  1  0.500000  0.416663  0.389115  1
  S  S73  1  0.583241  0.541470  0.389242  1
  S  S74  1  0.666520  0.666393  0.389191  1
  S  S75  1  0.745786  0.792916  0.388930  1
  S  S76  1  0.829953  0.919646  0.388805  1
  S  S77  1  0.417157  0.042575  0.388942  1
  S  S78  1  0.500000  0.167287  0.389034  1
  S  S79  1  0.583158  0.291895  0.389062  1
  S  S80  1  0.666423  0.416419  0.389127  1
  S  S81  1  0.749656  0.541350  0.389181  1
  S  S82  1  0.834352  0.667056  0.391050  1
  S  S83  1  0.904807  0.797856  0.384516  1
  S  S84  1  -0.000000  0.915941  0.390961  1
  S  S85  1  0.582843  0.042575  0.388943  1
  S  S86  1  0.666148  0.167177  0.388963  1
  S  S87  1  0.749616  0.291191  0.389035  1
  S  S88  1  0.832718  0.415013  0.389053  1
  S  S89  1  0.915559  0.537342  0.388881  1
  S  S90  1  0.000001  0.654258  0.384609  1
  S  S91  1  0.748829  0.042930  0.388986  1
  S  S92  1  0.833062  0.166625  0.389092  1
  S  S93  1  0.916489  0.290680  0.389057  1
  S  S94  1  -0.000000  0.414357  0.388846  1
  S  S95  1  0.916640  0.041973  0.389105  1
  S  S96  1  -0.000000  0.166385  0.389159  1
  S  S97  1  0.095193  0.797856  0.615484  1
  S  S98  1  0.170047  0.919646  0.611195  1
  S  S99  1  0.084440  0.537342  0.611117  1
  S  S100  1  0.165648  0.667055  0.608949  1
  S  S101  1  0.254214  0.792916  0.611070  1
  S  S102  1  0.335027  0.917919  0.611200  1
  S  S103  1  0.083511  0.290680  0.610942  1
  S  S104  1  0.167281  0.415013  0.610947  1
  S  S105  1  0.250343  0.541350  0.610818  1
  S  S106  1  0.333480  0.666393  0.610809  1
  S  S107  1  0.417695  0.792114  0.611018  1
  S  S108  1  0.500000  0.917514  0.611047  1
  S  S109  1  0.083360  0.041973  0.610895  1
  S  S110  1  0.166938  0.166625  0.610908  1
  S  S111  1  0.250384  0.291191  0.610964  1
  S  S112  1  0.333577  0.416419  0.610872  1
  S  S113  1  0.416759  0.541470  0.610757  1
  S  S114  1  0.500000  0.666504  0.610839  1
  S  S115  1  0.582305  0.792114  0.611018  1
  S  S116  1  0.664973  0.917919  0.611200  1
  S  S117  1  0.251171  0.042930  0.611013  1
  S  S118  1  0.333852  0.167177  0.611036  1
  S  S119  1  0.416842  0.291895  0.610937  1
  S  S120  1  0.500000  0.416663  0.610884  1
  S  S121  1  0.583241  0.541470  0.610757  1
  S  S122  1  0.666520  0.666393  0.610809  1
  S  S123  1  0.745786  0.792916  0.611070  1
  S  S124  1  0.829953  0.919646  0.611195  1
  S  S125  1  0.417157  0.042575  0.611057  1
  S  S126  1  0.500000  0.167287  0.610965  1
  S  S127  1  0.583158  0.291895  0.610937  1
  S  S128  1  0.666423  0.416419  0.610872  1
  S  S129  1  0.749657  0.541350  0.610818  1
  S  S130  1  0.834352  0.667055  0.608949  1
  S  S131  1  0.904807  0.797856  0.615484  1
  S  S132  1  0.000000  0.915941  0.609039  1
  S  S133  1  0.582843  0.042575  0.611057  1
  S  S134  1  0.666147  0.167177  0.611036  1
  S  S135  1  0.749616  0.291191  0.610964  1
  S  S136  1  0.832719  0.415013  0.610947  1
  S  S137  1  0.915560  0.537342  0.611117  1
  S  S138  1  0.000001  0.654258  0.615390  1
  S  S139  1  0.748828  0.042930  0.611014  1
  S  S140  1  0.833062  0.166625  0.610908  1
  S  S141  1  0.916489  0.290680  0.610942  1
  S  S142  1  0.000000  0.414358  0.611152  1
  S  S143  1  0.916640  0.041973  0.610896  1
  S  S144  1  0.000000  0.166385  0.610841  1
