# 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  0.791744  0.340011  1
  W  W2  1  -0.000794  0.749742  0.501454  1
  W  W3  1  0.083333  0.875859  0.501410  1
  W  W4  1  -0.000147  0.500846  0.500450  1
  W  W5  1  0.083333  0.627286  0.500799  1
  W  W6  1  0.167461  0.749742  0.501454  1
  W  W7  1  0.247997  0.873992  0.500768  1
  W  W8  1  0.000065  0.250457  0.500413  1
  W  W9  1  0.083333  0.375767  0.500574  1
  W  W10  1  0.166814  0.500846  0.500450  1
  W  W11  1  0.250318  0.625270  0.499774  1
  W  W12  1  0.333440  0.749731  0.499790  1
  W  W13  1  0.416346  0.874414  0.500520  1
  W  W14  1  0.000261  0.000240  0.499763  1
  W  W15  1  0.083333  0.125445  0.500163  1
  W  W16  1  0.166602  0.250457  0.500414  1
  W  W17  1  0.249888  0.375505  0.500384  1
  W  W18  1  0.333370  0.500326  0.500233  1
  W  W19  1  0.416932  0.624875  0.500177  1
  W  W20  1  0.499905  0.749703  0.500447  1
  W  W21  1  0.583333  0.874515  0.500706  1
  W  W22  1  0.166406  0.000240  0.499763  1
  W  W23  1  0.249708  0.125012  0.500216  1
  W  W24  1  0.333123  0.250077  0.500216  1
  W  W25  1  0.416608  0.375064  0.500120  1
  W  W26  1  0.500040  0.499959  0.500214  1
  W  W27  1  0.583333  0.624872  0.500418  1
  W  W28  1  0.666761  0.749703  0.500447  1
  W  W29  1  0.750321  0.874414  0.500520  1
  W  W30  1  0.332722  -0.000315  0.500388  1
  W  W31  1  0.416383  0.124588  0.500261  1
  W  W32  1  0.499896  0.249699  0.499966  1
  W  W33  1  0.583333  0.374870  0.499938  1
  W  W34  1  0.666627  0.499959  0.500214  1
  W  W35  1  0.749735  0.624875  0.500177  1
  W  W36  1  0.833226  0.749731  0.499790  1
  W  W37  1  0.918670  0.873992  0.500768  1
  W  W38  1  0.499745  -0.000612  0.500650  1
  W  W39  1  0.583333  0.124452  0.500315  1
  W  W40  1  0.666770  0.249699  0.499966  1
  W  W41  1  0.750058  0.375064  0.500120  1
  W  W42  1  0.833297  0.500326  0.500233  1
  W  W43  1  0.916349  0.625270  0.499774  1
  W  W44  1  0.666921  -0.000612  0.500650  1
  W  W45  1  0.750283  0.124588  0.500261  1
  W  W46  1  0.833543  0.250077  0.500216  1
  W  W47  1  0.916779  0.375505  0.500384  1
  W  W48  1  0.833944  -0.000315  0.500388  1
  W  W49  1  0.916959  0.125012  0.500216  1
  S  S50  1  0.166560  0.916482  0.389424  1
  S  S51  1  0.083333  0.543094  0.390308  1
  S  S52  1  0.166509  0.667068  0.389428  1
  S  S53  1  0.249754  0.791728  0.389442  1
  S  S54  1  0.332323  0.915928  0.390308  1
  S  S55  1  0.083333  0.292340  0.389890  1
  S  S56  1  0.166535  0.417446  0.389847  1
  S  S57  1  0.250054  0.541861  0.389343  1
  S  S58  1  0.334009  0.666422  0.389114  1
  S  S59  1  0.416870  0.791502  0.389393  1
  S  S60  1  0.499810  0.916120  0.389986  1
  S  S61  1  0.083333  0.042421  0.389153  1
  S  S62  1  0.166636  0.167117  0.389586  1
  S  S63  1  0.249832  0.292093  0.389757  1
  S  S64  1  0.333228  0.416927  0.389654  1
  S  S65  1  0.416782  0.541631  0.389430  1
  S  S66  1  0.500189  0.666557  0.389516  1
  S  S67  1  0.583333  0.791371  0.389863  1
  S  S68  1  0.666857  0.916120  0.389986  1
  S  S69  1  0.249988  0.041708  0.389354  1
  S  S70  1  0.333149  0.166575  0.389694  1
  S  S71  1  0.416495  0.291606  0.389614  1
  S  S72  1  0.499947  0.416663  0.389495  1
  S  S73  1  0.583333  0.541660  0.389556  1
  S  S74  1  0.666478  0.666557  0.389516  1
  S  S75  1  0.749797  0.791502  0.389393  1
  S  S76  1  0.834343  0.915928  0.390308  1
  S  S77  1  0.416397  0.040996  0.389862  1
  S  S78  1  0.499884  0.166072  0.389727  1
  S  S79  1  0.583333  0.291390  0.389476  1
  S  S80  1  0.666720  0.416663  0.389495  1
  S  S81  1  0.749885  0.541631  0.389430  1
  S  S82  1  0.832657  0.666422  0.389114  1
  S  S83  1  0.916913  0.791728  0.389442  1
  S  S84  1  0.000106  0.916482  0.389424  1
  S  S85  1  0.583333  0.040892  0.390063  1
  S  S86  1  0.666783  0.166072  0.389727  1
  S  S87  1  0.750172  0.291606  0.389614  1
  S  S88  1  0.833439  0.416927  0.389654  1
  S  S89  1  0.916613  0.541861  0.389343  1
  S  S90  1  0.000158  0.667068  0.389428  1
  S  S91  1  0.750270  0.040996  0.389862  1
  S  S92  1  0.833518  0.166575  0.389694  1
  S  S93  1  0.916835  0.292093  0.389757  1
  S  S94  1  0.000131  0.417446  0.389847  1
  S  S95  1  0.916679  0.041708  0.389354  1
  S  S96  1  0.000030  0.167117  0.389586  1
  S  S97  1  0.083333  0.791784  0.608631  1
  S  S98  1  0.165312  0.917031  0.612208  1
  S  S99  1  0.083333  0.542948  0.610733  1
  S  S100  1  0.167685  0.667719  0.612255  1
  S  S101  1  0.249662  0.790524  0.612236  1
  S  S102  1  0.332407  0.916047  0.610722  1
  S  S103  1  0.083333  0.292246  0.611092  1
  S  S104  1  0.166689  0.417471  0.611156  1
  S  S105  1  0.250210  0.542270  0.611110  1
  S  S106  1  0.333480  0.666668  0.610865  1
  S  S107  1  0.416390  0.791202  0.611254  1
  S  S108  1  0.499724  0.916067  0.611378  1
  S  S109  1  0.083333  0.041889  0.610796  1
  S  S110  1  0.166602  0.166955  0.610988  1
  S  S111  1  0.249959  0.292059  0.610945  1
  S  S112  1  0.333382  0.416942  0.610867  1
  S  S113  1  0.416781  0.541681  0.611032  1
  S  S114  1  0.500030  0.666465  0.611269  1
  S  S115  1  0.583333  0.791227  0.611352  1
  S  S116  1  0.666942  0.916067  0.611378  1
  S  S117  1  0.249534  0.041593  0.611011  1
  S  S118  1  0.333131  0.166586  0.610776  1
  S  S119  1  0.416651  0.291592  0.610570  1
  S  S120  1  0.500046  0.416551  0.610667  1
  S  S121  1  0.583333  0.541529  0.611034  1
  S  S122  1  0.666637  0.666465  0.611269  1
  S  S123  1  0.750277  0.791202  0.611254  1
  S  S124  1  0.834260  0.916047  0.610722  1
  S  S125  1  0.416219  0.041183  0.611048  1
  S  S126  1  0.499852  0.166281  0.610622  1
  S  S127  1  0.583333  0.291409  0.610332  1
  S  S128  1  0.666621  0.416551  0.610667  1
  S  S129  1  0.749886  0.541681  0.611032  1
  S  S130  1  0.833187  0.666668  0.610865  1
  S  S131  1  0.917005  0.790524  0.612236  1
  S  S132  1  0.001355  0.917031  0.612208  1
  S  S133  1  0.583333  0.041104  0.611081  1
  S  S134  1  0.666815  0.166281  0.610622  1
  S  S135  1  0.750016  0.291592  0.610570  1
  S  S136  1  0.833285  0.416942  0.610867  1
  S  S137  1  0.916457  0.542270  0.611110  1
  S  S138  1  -0.001018  0.667719  0.612255  1
  S  S139  1  0.750448  0.041183  0.611048  1
  S  S140  1  0.833535  0.166586  0.610776  1
  S  S141  1  0.916708  0.292059  0.610945  1
  S  S142  1  -0.000022  0.417471  0.611156  1
  S  S143  1  0.917133  0.041593  0.611011  1
  S  S144  1  0.000064  0.166955  0.610988  1
