# 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  0.791730  0.338982  1
  W  W2  1  -0.000850  0.749722  0.501077  1
  W  W3  1  0.083333  0.875889  0.501046  1
  W  W4  1  -0.000113  0.500910  0.500494  1
  W  W5  1  0.083333  0.627313  0.500674  1
  W  W6  1  0.167517  0.749722  0.501077  1
  W  W7  1  0.247967  0.873975  0.500637  1
  W  W8  1  0.000087  0.250373  0.500492  1
  W  W9  1  0.083333  0.375729  0.500663  1
  W  W10  1  0.166780  0.500910  0.500494  1
  W  W11  1  0.250243  0.625328  0.499719  1
  W  W12  1  0.333348  0.749791  0.499743  1
  W  W13  1  0.416264  0.874411  0.500575  1
  W  W14  1  0.000268  0.000119  0.499704  1
  W  W15  1  0.083333  0.125265  0.500169  1
  W  W16  1  0.166579  0.250373  0.500492  1
  W  W17  1  0.249870  0.375494  0.500453  1
  W  W18  1  0.333305  0.500398  0.500291  1
  W  W19  1  0.416810  0.624980  0.500209  1
  W  W20  1  0.499884  0.749763  0.500548  1
  W  W21  1  0.583333  0.874516  0.500826  1
  W  W22  1  0.166399  0.000119  0.499704  1
  W  W23  1  0.249662  0.124903  0.500275  1
  W  W24  1  0.333088  0.250016  0.500272  1
  W  W25  1  0.416540  0.375105  0.500145  1
  W  W26  1  0.500038  0.500035  0.500246  1
  W  W27  1  0.583334  0.624975  0.500491  1
  W  W28  1  0.666783  0.749763  0.500548  1
  W  W29  1  0.750403  0.874411  0.500575  1
  W  W30  1  0.332644  -0.000396  0.500434  1
  W  W31  1  0.416340  0.124568  0.500316  1
  W  W32  1  0.499898  0.249703  0.499978  1
  W  W33  1  0.583333  0.374920  0.499925  1
  W  W34  1  0.666628  0.500035  0.500246  1
  W  W35  1  0.749857  0.624980  0.500209  1
  W  W36  1  0.833319  0.749791  0.499743  1
  W  W37  1  0.918699  0.873975  0.500637  1
  W  W38  1  0.499725  -0.000618  0.500760  1
  W  W39  1  0.583333  0.124426  0.500359  1
  W  W40  1  0.666769  0.249703  0.499978  1
  W  W41  1  0.750127  0.375105  0.500145  1
  W  W42  1  0.833362  0.500398  0.500291  1
  W  W43  1  0.916424  0.625328  0.499719  1
  W  W44  1  0.666941  -0.000618  0.500760  1
  W  W45  1  0.750327  0.124567  0.500315  1
  W  W46  1  0.833579  0.250016  0.500272  1
  W  W47  1  0.916797  0.375494  0.500453  1
  W  W48  1  0.834023  -0.000397  0.500434  1
  W  W49  1  0.917004  0.124903  0.500274  1
  S  S50  1  0.166580  0.916431  0.389148  1
  S  S51  1  0.083333  0.543079  0.390268  1
  S  S52  1  0.166481  0.667059  0.389175  1
  S  S53  1  0.249749  0.791767  0.389162  1
  S  S54  1  0.332336  0.915924  0.390240  1
  S  S55  1  0.083333  0.292270  0.389983  1
  S  S56  1  0.166518  0.417471  0.389943  1
  S  S57  1  0.250003  0.541931  0.389330  1
  S  S58  1  0.333923  0.666500  0.389020  1
  S  S59  1  0.416813  0.791517  0.389401  1
  S  S60  1  0.499797  0.916099  0.390107  1
  S  S61  1  0.083333  0.042265  0.389055  1
  S  S62  1  0.166622  0.166998  0.389649  1
  S  S63  1  0.249781  0.292060  0.389870  1
  S  S64  1  0.333161  0.416982  0.389731  1
  S  S65  1  0.416704  0.541726  0.389524  1
  S  S66  1  0.500147  0.666650  0.389614  1
  S  S67  1  0.583333  0.791411  0.389944  1
  S  S68  1  0.666870  0.916099  0.390106  1
  S  S69  1  0.249949  0.041605  0.389337  1
  S  S70  1  0.333087  0.166504  0.389770  1
  S  S71  1  0.416439  0.291604  0.389694  1
  S  S72  1  0.499905  0.416734  0.389561  1
  S  S73  1  0.583333  0.541766  0.389628  1
  S  S74  1  0.666521  0.666650  0.389613  1
  S  S75  1  0.749853  0.791517  0.389401  1
  S  S76  1  0.834331  0.915924  0.390240  1
  S  S77  1  0.416346  0.040943  0.389971  1
  S  S78  1  0.499854  0.166042  0.389800  1
  S  S79  1  0.583333  0.291410  0.389506  1
  S  S80  1  0.666762  0.416733  0.389562  1
  S  S81  1  0.749962  0.541726  0.389524  1
  S  S82  1  0.832744  0.666500  0.389020  1
  S  S83  1  0.916917  0.791767  0.389162  1
  S  S84  1  0.000087  0.916431  0.389148  1
  S  S85  1  0.583333  0.040862  0.390173  1
  S  S86  1  0.666812  0.166042  0.389800  1
  S  S87  1  0.750228  0.291604  0.389694  1
  S  S88  1  0.833506  0.416982  0.389731  1
  S  S89  1  0.916664  0.541931  0.389330  1
  S  S90  1  0.000186  0.667059  0.389175  1
  S  S91  1  0.750321  0.040943  0.389971  1
  S  S92  1  0.833579  0.166504  0.389770  1
  S  S93  1  0.916885  0.292060  0.389870  1
  S  S94  1  0.000149  0.417471  0.389943  1
  S  S95  1  0.916717  0.041605  0.389336  1
  S  S96  1  0.000045  0.166998  0.389648  1
  S  S97  1  0.083333  0.791774  0.608160  1
  S  S98  1  0.165247  0.916871  0.612146  1
  S  S99  1  0.083333  0.543063  0.610801  1
  S  S100  1  0.167578  0.667839  0.612179  1
  S  S101  1  0.249497  0.790548  0.612171  1
  S  S102  1  0.332290  0.915982  0.610794  1
  S  S103  1  0.083333  0.292176  0.611138  1
  S  S104  1  0.166664  0.417516  0.611195  1
  S  S105  1  0.250146  0.542411  0.611170  1
  S  S106  1  0.333333  0.666772  0.610910  1
  S  S107  1  0.416253  0.791197  0.611311  1
  S  S108  1  0.499657  0.916039  0.611441  1
  S  S109  1  0.083333  0.041696  0.610832  1
  S  S110  1  0.166563  0.166821  0.611023  1
  S  S111  1  0.249925  0.292022  0.610968  1
  S  S112  1  0.333332  0.416990  0.610901  1
  S  S113  1  0.416714  0.541779  0.611051  1
  S  S114  1  0.499964  0.666537  0.611316  1
  S  S115  1  0.583333  0.791252  0.611471  1
  S  S116  1  0.667010  0.916039  0.611441  1
  S  S117  1  0.249424  0.041459  0.611080  1
  S  S118  1  0.333068  0.166518  0.610815  1
  S  S119  1  0.416631  0.291599  0.610532  1
  S  S120  1  0.500027  0.416612  0.610619  1
  S  S121  1  0.583333  0.541623  0.611029  1
  S  S122  1  0.666703  0.666537  0.611316  1
  S  S123  1  0.750414  0.791197  0.611311  1
  S  S124  1  0.834377  0.915982  0.610794  1
  S  S125  1  0.416142  0.041130  0.611087  1
  S  S126  1  0.499823  0.166275  0.610607  1
  S  S127  1  0.583333  0.291444  0.610279  1
  S  S128  1  0.666639  0.416612  0.610619  1
  S  S129  1  0.749953  0.541779  0.611051  1
  S  S130  1  0.833334  0.666772  0.610910  1
  S  S131  1  0.917169  0.790548  0.612171  1
  S  S132  1  0.001419  0.916871  0.612146  1
  S  S133  1  0.583333  0.041098  0.611146  1
  S  S134  1  0.666844  0.166274  0.610607  1
  S  S135  1  0.750036  0.291599  0.610531  1
  S  S136  1  0.833334  0.416990  0.610901  1
  S  S137  1  0.916521  0.542410  0.611170  1
  S  S138  1  -0.000911  0.667839  0.612179  1
  S  S139  1  0.750524  0.041130  0.611086  1
  S  S140  1  0.833598  0.166518  0.610815  1
  S  S141  1  0.916741  0.292022  0.610968  1
  S  S142  1  0.000003  0.417516  0.611195  1
  S  S143  1  0.917242  0.041459  0.611080  1
  S  S144  1  0.000103  0.166821  0.611023  1
