# 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  -0.001954  0.750368  0.499999  1
  W  W2  1  0.089129  0.877763  0.500001  1
  W  W3  1  -0.000061  0.496619  0.500000  1
  W  W4  1  0.084293  0.620246  0.500000  1
  W  W5  1  0.171069  0.751422  0.500000  1
  W  W6  1  0.252679  0.876680  0.500000  1
  W  W7  1  0.000043  0.249096  0.500001  1
  W  W8  1  0.083597  0.373310  0.500001  1
  W  W9  1  0.167457  0.497845  0.500000  1
  W  W10  1  0.250211  0.624762  0.500000  1
  W  W11  1  0.335129  0.750377  0.500000  1
  W  W12  1  0.417491  0.875762  0.500000  1
  W  W13  1  0.000140  0.000034  0.500000  1
  W  W14  1  0.083605  0.124805  0.500000  1
  W  W15  1  0.166976  0.249429  0.500001  1
  W  W16  1  0.250435  0.374171  0.500001  1
  W  W17  1  0.333463  0.499804  0.500001  1
  W  W18  1  0.416834  0.625040  0.500001  1
  W  W19  1  0.499924  0.750250  0.500001  1
  W  W20  1  0.582528  0.875805  0.500001  1
  W  W21  1  0.168423  0.001733  0.500000  1
  W  W22  1  0.250816  0.125733  0.500001  1
  W  W23  1  0.333738  0.250175  0.500001  1
  W  W24  1  0.416793  0.375143  0.500001  1
  W  W25  1  0.500037  0.500064  0.500001  1
  W  W26  1  0.583351  0.625075  0.500000  1
  W  W27  1  0.664710  0.750288  0.500000  1
  W  W28  1  0.747169  0.876721  0.500000  1
  W  W29  1  0.334516  0.001068  0.500002  1
  W  W30  1  0.417034  0.125725  0.500001  1
  W  W31  1  0.500013  0.250478  0.500001  1
  W  W32  1  0.583234  0.375151  0.500001  1
  W  W33  1  0.666674  0.499831  0.500000  1
  W  W34  1  0.750195  0.624851  0.500000  1
  W  W35  1  0.828505  0.752666  0.500001  1
  W  W36  1  0.911402  0.877823  0.500000  1
  W  W37  1  0.500050  0.000884  0.500001  1
  W  W38  1  0.583039  0.125711  0.500001  1
  W  W39  1  0.666280  0.250100  0.500001  1
  W  W40  1  0.749499  0.374032  0.500001  1
  W  W41  1  0.832488  0.497582  0.500000  1
  W  W42  1  0.917039  0.618983  0.499999  1
  W  W43  1  0.665619  0.001092  0.500001  1
  W  W44  1  0.749325  0.125699  0.500002  1
  W  W45  1  0.833070  0.249390  0.500001  1
  W  W46  1  0.916485  0.373244  0.500001  1
  W  W47  1  0.831919  0.001723  0.500001  1
  W  W48  1  0.916515  0.124808  0.500001  1
  S  S49  1  0.094093  0.797880  0.385291  1
  S  S50  1  0.170477  0.919686  0.388455  1
  S  S51  1  0.084229  0.537714  0.388986  1
  S  S52  1  0.166221  0.666747  0.390623  1
  S  S53  1  0.253515  0.792807  0.389070  1
  S  S54  1  0.335128  0.917923  0.388794  1
  S  S55  1  0.083494  0.290436  0.389038  1
  S  S56  1  0.167097  0.415000  0.389039  1
  S  S57  1  0.250188  0.541286  0.389241  1
  S  S58  1  0.333554  0.666596  0.389221  1
  S  S59  1  0.417521  0.792229  0.388958  1
  S  S60  1  0.500013  0.917593  0.388951  1
  S  S61  1  0.083549  0.041713  0.389155  1
  S  S62  1  0.166947  0.166449  0.389112  1
  S  S63  1  0.250279  0.291169  0.389088  1
  S  S64  1  0.333452  0.416535  0.389217  1
  S  S65  1  0.416733  0.541671  0.389290  1
  S  S66  1  0.500067  0.666715  0.389233  1
  S  S67  1  0.582316  0.792228  0.389010  1
  S  S68  1  0.664876  0.918018  0.388727  1
  S  S69  1  0.251388  0.042933  0.388972  1
  S  S70  1  0.333893  0.167233  0.388989  1
  S  S71  1  0.416822  0.292019  0.389117  1
  S  S72  1  0.500010  0.416855  0.389193  1
  S  S73  1  0.583373  0.541690  0.389326  1
  S  S74  1  0.666781  0.666533  0.389235  1
  S  S75  1  0.745878  0.793041  0.388956  1
  S  S76  1  0.829844  0.919542  0.388770  1
  S  S77  1  0.417262  0.042647  0.388928  1
  S  S78  1  0.500030  0.167385  0.389056  1
  S  S79  1  0.583205  0.292006  0.389128  1
  S  S80  1  0.666566  0.416533  0.389213  1
  S  S81  1  0.749990  0.541376  0.389266  1
  S  S82  1  0.834756  0.667214  0.391391  1
  S  S83  1  0.903649  0.798508  0.382948  1
  S  S84  1  0.000040  0.915536  0.391330  1
  S  S85  1  0.582853  0.042647  0.388935  1
  S  S86  1  0.666190  0.167162  0.388992  1
  S  S87  1  0.749704  0.291058  0.389067  1
  S  S88  1  0.832842  0.414749  0.389050  1
  S  S89  1  0.915697  0.536897  0.388560  1
  S  S90  1  -0.000435  0.654797  0.385334  1
  S  S91  1  0.748854  0.042874  0.389011  1
  S  S92  1  0.833158  0.166423  0.389099  1
  S  S93  1  0.916569  0.290392  0.389037  1
  S  S94  1  0.000065  0.414110  0.388865  1
  S  S95  1  0.916748  0.041694  0.389138  1
  S  S96  1  0.000052  0.166086  0.389185  1
  S  S97  1  0.094093  0.797880  0.614709  1
  S  S98  1  0.170477  0.919686  0.611544  1
  S  S99  1  0.084230  0.537714  0.611012  1
  S  S100  1  0.166220  0.666747  0.609377  1
  S  S101  1  0.253515  0.792807  0.610931  1
  S  S102  1  0.335128  0.917923  0.611206  1
  S  S103  1  0.083494  0.290436  0.610961  1
  S  S104  1  0.167097  0.415000  0.610960  1
  S  S105  1  0.250188  0.541286  0.610758  1
  S  S106  1  0.333555  0.666595  0.610778  1
  S  S107  1  0.417520  0.792230  0.611041  1
  S  S108  1  0.500013  0.917593  0.611048  1
  S  S109  1  0.083549  0.041713  0.610844  1
  S  S110  1  0.166947  0.166449  0.610887  1
  S  S111  1  0.250279  0.291169  0.610912  1
  S  S112  1  0.333452  0.416535  0.610781  1
  S  S113  1  0.416733  0.541671  0.610709  1
  S  S114  1  0.500068  0.666714  0.610766  1
  S  S115  1  0.582316  0.792228  0.610990  1
  S  S116  1  0.664877  0.918018  0.611272  1
  S  S117  1  0.251387  0.042934  0.611028  1
  S  S118  1  0.333893  0.167233  0.611010  1
  S  S119  1  0.416822  0.292019  0.610882  1
  S  S120  1  0.500010  0.416855  0.610806  1
  S  S121  1  0.583373  0.541691  0.610673  1
  S  S122  1  0.666781  0.666533  0.610764  1
  S  S123  1  0.745878  0.793041  0.611043  1
  S  S124  1  0.829844  0.919542  0.611228  1
  S  S125  1  0.417262  0.042647  0.611074  1
  S  S126  1  0.500030  0.167385  0.610941  1
  S  S127  1  0.583205  0.292005  0.610871  1
  S  S128  1  0.666566  0.416533  0.610787  1
  S  S129  1  0.749990  0.541376  0.610734  1
  S  S130  1  0.834756  0.667214  0.608608  1
  S  S131  1  0.903649  0.798508  0.617052  1
  S  S132  1  0.000040  0.915537  0.608669  1
  S  S133  1  0.582854  0.042647  0.611065  1
  S  S134  1  0.666190  0.167162  0.611007  1
  S  S135  1  0.749704  0.291058  0.610932  1
  S  S136  1  0.832842  0.414749  0.610951  1
  S  S137  1  0.915697  0.536898  0.611439  1
  S  S138  1  -0.000435  0.654797  0.614665  1
  S  S139  1  0.748854  0.042874  0.610989  1
  S  S140  1  0.833159  0.166423  0.610901  1
  S  S141  1  0.916569  0.290392  0.610963  1
  S  S142  1  0.000065  0.414111  0.611135  1
  S  S143  1  0.916748  0.041694  0.610861  1
  S  S144  1  0.000053  0.166086  0.610814  1
