# 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  0.791729  0.339631  1
  W  W2  1  -0.000782  0.749758  0.501323  1
  W  W3  1  0.083333  0.875820  0.501295  1
  W  W4  1  -0.000108  0.500906  0.500476  1
  W  W5  1  0.083333  0.627292  0.500817  1
  W  W6  1  0.167449  0.749758  0.501323  1
  W  W7  1  0.247997  0.873981  0.500791  1
  W  W8  1  0.000097  0.250416  0.500398  1
  W  W9  1  0.083333  0.375769  0.500599  1
  W  W10  1  0.166774  0.500906  0.500476  1
  W  W11  1  0.250279  0.625334  0.499803  1
  W  W12  1  0.333377  0.749761  0.499817  1
  W  W13  1  0.416284  0.874401  0.500530  1
  W  W14  1  0.000290  0.000153  0.499790  1
  W  W15  1  0.083333  0.125343  0.500169  1
  W  W16  1  0.166570  0.250416  0.500398  1
  W  W17  1  0.249854  0.375522  0.500390  1
  W  W18  1  0.333332  0.500383  0.500268  1
  W  W19  1  0.416869  0.624951  0.500202  1
  W  W20  1  0.499894  0.749731  0.500485  1
  W  W21  1  0.583333  0.874493  0.500731  1
  W  W22  1  0.166377  0.000153  0.499790  1
  W  W23  1  0.249667  0.124946  0.500252  1
  W  W24  1  0.333079  0.250053  0.500215  1
  W  W25  1  0.416562  0.375094  0.500110  1
  W  W26  1  0.500039  0.500025  0.500202  1
  W  W27  1  0.583333  0.624941  0.500417  1
  W  W28  1  0.666773  0.749731  0.500485  1
  W  W29  1  0.750382  0.874401  0.500530  1
  W  W30  1  0.332672  -0.000398  0.500417  1
  W  W31  1  0.416332  0.124550  0.500261  1
  W  W32  1  0.499882  0.249691  0.499949  1
  W  W33  1  0.583333  0.374916  0.499906  1
  W  W34  1  0.666628  0.500025  0.500202  1
  W  W35  1  0.749798  0.624951  0.500202  1
  W  W36  1  0.833290  0.749761  0.499817  1
  W  W37  1  0.918670  0.873981  0.500791  1
  W  W38  1  0.499736  -0.000649  0.500647  1
  W  W39  1  0.583333  0.124409  0.500268  1
  W  W40  1  0.666785  0.249691  0.499949  1
  W  W41  1  0.750105  0.375094  0.500110  1
  W  W42  1  0.833335  0.500383  0.500268  1
  W  W43  1  0.916387  0.625334  0.499803  1
  W  W44  1  0.666931  -0.000649  0.500647  1
  W  W45  1  0.750334  0.124550  0.500261  1
  W  W46  1  0.833588  0.250053  0.500215  1
  W  W47  1  0.916813  0.375522  0.500390  1
  W  W48  1  0.833994  -0.000398  0.500417  1
  W  W49  1  0.917000  0.124946  0.500252  1
  S  S50  1  0.166560  0.916431  0.389374  1
  S  S51  1  0.083333  0.543115  0.390286  1
  S  S52  1  0.166477  0.667079  0.389389  1
  S  S53  1  0.249727  0.791752  0.389375  1
  S  S54  1  0.332308  0.915904  0.390258  1
  S  S55  1  0.083333  0.292330  0.389896  1
  S  S56  1  0.166514  0.417498  0.389901  1
  S  S57  1  0.250021  0.541926  0.389388  1
  S  S58  1  0.333949  0.666480  0.389086  1
  S  S59  1  0.416829  0.791497  0.389396  1
  S  S60  1  0.499792  0.916073  0.390016  1
  S  S61  1  0.083333  0.042312  0.389143  1
  S  S62  1  0.166618  0.167036  0.389619  1
  S  S63  1  0.249780  0.292092  0.389803  1
  S  S64  1  0.333178  0.416976  0.389711  1
  S  S65  1  0.416729  0.541709  0.389501  1
  S  S66  1  0.500157  0.666609  0.389552  1
  S  S67  1  0.583333  0.791379  0.389870  1
  S  S68  1  0.666875  0.916073  0.390016  1
  S  S69  1  0.249944  0.041626  0.389401  1
  S  S70  1  0.333084  0.166533  0.389744  1
  S  S71  1  0.416443  0.291608  0.389656  1
  S  S72  1  0.499914  0.416727  0.389525  1
  S  S73  1  0.583333  0.541741  0.389571  1
  S  S74  1  0.666510  0.666609  0.389552  1
  S  S75  1  0.749837  0.791496  0.389395  1
  S  S76  1  0.834359  0.915904  0.390258  1
  S  S77  1  0.416343  0.040931  0.389920  1
  S  S78  1  0.499844  0.166030  0.389764  1
  S  S79  1  0.583333  0.291404  0.389509  1
  S  S80  1  0.666753  0.416727  0.389525  1
  S  S81  1  0.749938  0.541709  0.389501  1
  S  S82  1  0.832717  0.666480  0.389085  1
  S  S83  1  0.916939  0.791752  0.389374  1
  S  S84  1  0.000106  0.916431  0.389374  1
  S  S85  1  0.583333  0.040843  0.390079  1
  S  S86  1  0.666823  0.166030  0.389764  1
  S  S87  1  0.750224  0.291608  0.389656  1
  S  S88  1  0.833488  0.416976  0.389711  1
  S  S89  1  0.916645  0.541926  0.389388  1
  S  S90  1  0.000190  0.667079  0.389389  1
  S  S91  1  0.750324  0.040931  0.389920  1
  S  S92  1  0.833583  0.166533  0.389744  1
  S  S93  1  0.916887  0.292092  0.389803  1
  S  S94  1  0.000152  0.417498  0.389901  1
  S  S95  1  0.916723  0.041626  0.389401  1
  S  S96  1  0.000049  0.167036  0.389619  1
  S  S97  1  0.083333  0.791759  0.608471  1
  S  S98  1  0.165271  0.916932  0.612247  1
  S  S99  1  0.083333  0.543014  0.610832  1
  S  S100  1  0.167634  0.667797  0.612282  1
  S  S101  1  0.249575  0.790530  0.612262  1
  S  S102  1  0.332363  0.915992  0.610809  1
  S  S103  1  0.083333  0.292220  0.611042  1
  S  S104  1  0.166660  0.417512  0.611153  1
  S  S105  1  0.250163  0.542360  0.611151  1
  S  S106  1  0.333417  0.666742  0.610920  1
  S  S107  1  0.416324  0.791203  0.611261  1
  S  S108  1  0.499681  0.916025  0.611349  1
  S  S109  1  0.083333  0.041796  0.610863  1
  S  S110  1  0.166572  0.166899  0.610978  1
  S  S111  1  0.249898  0.292049  0.610883  1
  S  S112  1  0.333343  0.416972  0.610841  1
  S  S113  1  0.416751  0.541750  0.611025  1
  S  S114  1  0.500008  0.666516  0.611272  1
  S  S115  1  0.583333  0.791240  0.611377  1
  S  S116  1  0.666985  0.916025  0.611349  1
  S  S117  1  0.249477  0.041503  0.611042  1
  S  S118  1  0.333087  0.166552  0.610748  1
  S  S119  1  0.416620  0.291596  0.610474  1
  S  S120  1  0.500033  0.416604  0.610565  1
  S  S121  1  0.583333  0.541603  0.610985  1
  S  S122  1  0.666658  0.666516  0.611272  1
  S  S123  1  0.750343  0.791203  0.611261  1
  S  S124  1  0.834303  0.915992  0.610809  1
  S  S125  1  0.416187  0.041119  0.611015  1
  S  S126  1  0.499828  0.166250  0.610519  1
  S  S127  1  0.583333  0.291428  0.610208  1
  S  S128  1  0.666633  0.416604  0.610565  1
  S  S129  1  0.749916  0.541750  0.611025  1
  S  S130  1  0.833249  0.666742  0.610920  1
  S  S131  1  0.917092  0.790530  0.612262  1
  S  S132  1  0.001395  0.916932  0.612247  1
  S  S133  1  0.583333  0.041068  0.611035  1
  S  S134  1  0.666839  0.166250  0.610519  1
  S  S135  1  0.750047  0.291596  0.610474  1
  S  S136  1  0.833324  0.416972  0.610842  1
  S  S137  1  0.916503  0.542360  0.611151  1
  S  S138  1  -0.000967  0.667797  0.612282  1
  S  S139  1  0.750480  0.041119  0.611015  1
  S  S140  1  0.833580  0.166551  0.610748  1
  S  S141  1  0.916769  0.292049  0.610883  1
  S  S142  1  0.000006  0.417512  0.611153  1
  S  S143  1  0.917189  0.041503  0.611042  1
  S  S144  1  0.000095  0.166899  0.610978  1
