# generated using pymatgen
data_W47SeS96
_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   W47SeS96
_chemical_formula_sum   'W47 Se1 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
  W  W1  1  0.089239  0.878138  0.500003  1
  W  W2  1  0.000000  0.497901  0.500005  1
  W  W3  1  0.084930  0.620753  0.500004  1
  W  W4  1  0.171078  0.750548  0.500003  1
  W  W5  1  0.251680  0.876152  0.500003  1
  W  W6  1  -0.000000  0.249843  0.499998  1
  W  W7  1  0.083646  0.374073  0.500001  1
  W  W8  1  0.167480  0.498505  0.500004  1
  W  W9  1  0.250131  0.624500  0.500002  1
  W  W10  1  0.334486  0.750122  0.499999  1
  W  W11  1  0.417361  0.875310  0.500002  1
  W  W12  1  -0.000000  0.000128  0.500001  1
  W  W13  1  0.083646  0.125356  0.499999  1
  W  W14  1  0.166841  0.249937  0.500001  1
  W  W15  1  0.250438  0.374373  0.500003  1
  W  W16  1  0.333570  0.499650  0.500002  1
  W  W17  1  0.417004  0.624780  0.499996  1
  W  W18  1  0.500000  0.749759  0.499995  1
  W  W19  1  0.582640  0.875310  0.500001  1
  W  W20  1  0.167656  0.001484  0.500003  1
  W  W21  1  0.250449  0.125815  0.500003  1
  W  W22  1  0.333667  0.250225  0.500004  1
  W  W23  1  0.416838  0.375000  0.500005  1
  W  W24  1  0.500000  0.499676  0.500002  1
  W  W25  1  0.582996  0.624780  0.499998  1
  W  W26  1  0.665514  0.750122  0.499999  1
  W  W27  1  0.748320  0.876152  0.500002  1
  W  W28  1  0.334191  0.000906  0.500005  1
  W  W29  1  0.416882  0.125515  0.500005  1
  W  W30  1  0.500000  0.250183  0.500005  1
  W  W31  1  0.583162  0.374999  0.500006  1
  W  W32  1  0.666429  0.499650  0.500004  1
  W  W33  1  0.749867  0.624500  0.500003  1
  W  W34  1  0.828926  0.750544  0.500002  1
  W  W35  1  0.910761  0.878137  0.500002  1
  W  W36  1  0.500000  0.000427  0.500004  1
  W  W37  1  0.583118  0.125515  0.500005  1
  W  W38  1  0.666333  0.250225  0.500004  1
  W  W39  1  0.749562  0.374373  0.500004  1
  W  W40  1  0.832521  0.498504  0.500006  1
  W  W41  1  0.915067  0.620757  0.500005  1
  W  W42  1  0.665809  0.000906  0.500003  1
  W  W43  1  0.749551  0.125814  0.500002  1
  W  W44  1  0.833159  0.249936  0.500001  1
  W  W45  1  0.916353  0.374073  0.500001  1
  W  W46  1  0.832344  0.001484  0.500002  1
  W  W47  1  0.916354  0.125356  0.499999  1
  Se  Se48  1  -0.000008  0.744041  0.500001  1
  S  S49  1  0.088644  0.795759  0.390565  1
  S  S50  1  0.170309  0.919364  0.387903  1
  S  S51  1  0.084047  0.538418  0.388596  1
  S  S52  1  0.167045  0.666857  0.389676  1
  S  S53  1  0.252668  0.792655  0.388659  1
  S  S54  1  0.334706  0.917564  0.389069  1
  S  S55  1  0.083431  0.291147  0.388953  1
  S  S56  1  0.167194  0.415487  0.389007  1
  S  S57  1  0.250399  0.541039  0.389097  1
  S  S58  1  0.333649  0.666355  0.389383  1
  S  S59  1  0.417379  0.791833  0.389024  1
  S  S60  1  0.500000  0.917127  0.388904  1
  S  S61  1  0.083334  0.042179  0.389235  1
  S  S62  1  0.166894  0.166933  0.388959  1
  S  S63  1  0.250277  0.291352  0.388970  1
  S  S64  1  0.333536  0.416414  0.389084  1
  S  S65  1  0.416845  0.541440  0.389167  1
  S  S66  1  0.500000  0.666403  0.388962  1
  S  S67  1  0.582621  0.791833  0.389023  1
  S  S68  1  0.665293  0.917564  0.389069  1
  S  S69  1  0.250974  0.042855  0.389098  1
  S  S70  1  0.333719  0.167183  0.388980  1
  S  S71  1  0.416868  0.291847  0.389022  1
  S  S72  1  0.500000  0.416535  0.388955  1
  S  S73  1  0.583154  0.541440  0.389166  1
  S  S74  1  0.666351  0.666355  0.389381  1
  S  S75  1  0.747334  0.792655  0.388660  1
  S  S76  1  0.829692  0.919364  0.387904  1
  S  S77  1  0.417128  0.042365  0.388935  1
  S  S78  1  0.500000  0.167067  0.388962  1
  S  S79  1  0.583132  0.291847  0.389022  1
  S  S80  1  0.666463  0.416414  0.389083  1
  S  S81  1  0.749601  0.541039  0.389095  1
  S  S82  1  0.832954  0.666856  0.389673  1
  S  S83  1  0.911359  0.795760  0.390563  1
  S  S84  1  0.000001  0.915674  0.391220  1
  S  S85  1  0.582872  0.042365  0.388935  1
  S  S86  1  0.666281  0.167183  0.388981  1
  S  S87  1  0.749724  0.291352  0.388970  1
  S  S88  1  0.832806  0.415487  0.389006  1
  S  S89  1  0.915953  0.538420  0.388598  1
  S  S90  1  0.000001  0.660353  0.390505  1
  S  S91  1  0.749026  0.042855  0.389099  1
  S  S92  1  0.833106  0.166933  0.388960  1
  S  S93  1  0.916569  0.291147  0.388954  1
  S  S94  1  -0.000000  0.414945  0.388977  1
  S  S95  1  0.916666  0.042179  0.389236  1
  S  S96  1  0.000000  0.166702  0.389222  1
  S  S97  1  0.088645  0.795759  0.609433  1
  S  S98  1  0.170309  0.919363  0.612094  1
  S  S99  1  0.084046  0.538418  0.611402  1
  S  S100  1  0.167045  0.666857  0.610323  1
  S  S101  1  0.252668  0.792656  0.611337  1
  S  S102  1  0.334705  0.917564  0.610928  1
  S  S103  1  0.083431  0.291148  0.611049  1
  S  S104  1  0.167194  0.415487  0.610991  1
  S  S105  1  0.250399  0.541039  0.610903  1
  S  S106  1  0.333649  0.666355  0.610619  1
  S  S107  1  0.417381  0.791833  0.610975  1
  S  S108  1  0.500000  0.917128  0.611099  1
  S  S109  1  0.083336  0.042179  0.610763  1
  S  S110  1  0.166895  0.166933  0.611040  1
  S  S111  1  0.250278  0.291352  0.611027  1
  S  S112  1  0.333535  0.416413  0.610915  1
  S  S113  1  0.416846  0.541440  0.610834  1
  S  S114  1  0.500000  0.666403  0.611037  1
  S  S115  1  0.582620  0.791832  0.610975  1
  S  S116  1  0.665295  0.917564  0.610927  1
  S  S117  1  0.250974  0.042855  0.610896  1
  S  S118  1  0.333719  0.167183  0.611015  1
  S  S119  1  0.416868  0.291846  0.610974  1
  S  S120  1  0.500000  0.416535  0.611044  1
  S  S121  1  0.583155  0.541440  0.610833  1
  S  S122  1  0.666351  0.666356  0.610617  1
  S  S123  1  0.747333  0.792655  0.611335  1
  S  S124  1  0.829691  0.919362  0.612093  1
  S  S125  1  0.417128  0.042366  0.611058  1
  S  S126  1  0.500000  0.167068  0.611033  1
  S  S127  1  0.583132  0.291846  0.610974  1
  S  S128  1  0.666464  0.416413  0.610913  1
  S  S129  1  0.749601  0.541039  0.610901  1
  S  S130  1  0.832953  0.666856  0.610324  1
  S  S131  1  0.911357  0.795760  0.609433  1
  S  S132  1  0.000001  0.915674  0.608777  1
  S  S133  1  0.582872  0.042366  0.611058  1
  S  S134  1  0.666281  0.167183  0.611015  1
  S  S135  1  0.749723  0.291352  0.611027  1
  S  S136  1  0.832805  0.415487  0.610990  1
  S  S137  1  0.915953  0.538419  0.611401  1
  S  S138  1  0.000001  0.660353  0.609493  1
  S  S139  1  0.749026  0.042855  0.610897  1
  S  S140  1  0.833105  0.166933  0.611041  1
  S  S141  1  0.916569  0.291148  0.611049  1
  S  S142  1  -0.000000  0.414945  0.611020  1
  S  S143  1  0.916664  0.042179  0.610763  1
  S  S144  1  0.000000  0.166702  0.610781  1
