# 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  0.086368  0.878005  0.500000  1
  W  W2  1  -0.000000  0.498035  0.500000  1
  W  W3  1  0.084734  0.621175  0.500000  1
  W  W4  1  0.171009  0.750795  0.500000  1
  W  W5  1  0.251723  0.876020  0.500000  1
  W  W6  1  0.000000  0.249628  0.500000  1
  W  W7  1  0.083628  0.374006  0.500000  1
  W  W8  1  0.167161  0.498487  0.500000  1
  W  W9  1  0.250299  0.624737  0.500000  1
  W  W10  1  0.334668  0.750326  0.500000  1
  W  W11  1  0.417291  0.875419  0.500000  1
  W  W12  1  0.000000  0.000393  0.500000  1
  W  W13  1  0.083512  0.125172  0.500000  1
  W  W14  1  0.166936  0.249752  0.500000  1
  W  W15  1  0.250412  0.374433  0.500000  1
  W  W16  1  0.333572  0.499678  0.500000  1
  W  W17  1  0.416836  0.624840  0.500000  1
  W  W18  1  0.500000  0.750060  0.500000  1
  W  W19  1  0.582709  0.875419  0.500000  1
  W  W20  1  0.167874  0.001122  0.500000  1
  W  W21  1  0.250489  0.125493  0.500000  1
  W  W22  1  0.333655  0.250058  0.500000  1
  W  W23  1  0.416813  0.374916  0.500000  1
  W  W24  1  0.500000  0.499845  0.500000  1
  W  W25  1  0.583164  0.624840  0.500000  1
  W  W26  1  0.665332  0.750326  0.500000  1
  W  W27  1  0.748277  0.876020  0.500000  1
  W  W28  1  0.334048  0.000808  0.500000  1
  W  W29  1  0.416915  0.125436  0.500000  1
  W  W30  1  0.500000  0.250190  0.500000  1
  W  W31  1  0.583187  0.374916  0.500000  1
  W  W32  1  0.666428  0.499678  0.500000  1
  W  W33  1  0.749701  0.624737  0.500000  1
  W  W34  1  0.828991  0.750795  0.500000  1
  W  W35  1  0.913632  0.878005  0.500000  1
  W  W36  1  0.500000  0.000519  0.500000  1
  W  W37  1  0.583085  0.125436  0.500000  1
  W  W38  1  0.666345  0.250058  0.500000  1
  W  W39  1  0.749588  0.374434  0.500000  1
  W  W40  1  0.832839  0.498488  0.500000  1
  W  W41  1  0.915266  0.621175  0.500000  1
  W  W42  1  0.665952  0.000808  0.500000  1
  W  W43  1  0.749511  0.125493  0.500000  1
  W  W44  1  0.833064  0.249752  0.500000  1
  W  W45  1  0.916372  0.374006  0.500000  1
  W  W46  1  0.832126  0.001122  0.500000  1
  W  W47  1  0.916488  0.125172  0.500000  1
  Se  Se48  1  -0.000000  0.750019  0.500000  1
  S  S49  1  0.088605  0.794379  0.390936  1
  S  S50  1  0.169155  0.918539  0.388641  1
  S  S51  1  0.083856  0.538779  0.388694  1
  S  S52  1  0.166779  0.666543  0.390017  1
  S  S53  1  0.252820  0.792722  0.388624  1
  S  S54  1  0.334581  0.917567  0.389085  1
  S  S55  1  0.083496  0.291010  0.389109  1
  S  S56  1  0.167102  0.415513  0.389060  1
  S  S57  1  0.250272  0.541212  0.389349  1
  S  S58  1  0.333692  0.666577  0.389328  1
  S  S59  1  0.417392  0.791981  0.389009  1
  S  S60  1  0.500000  0.917233  0.388998  1
  S  S61  1  0.083590  0.042022  0.389314  1
  S  S62  1  0.166891  0.166690  0.389137  1
  S  S63  1  0.250308  0.291344  0.389125  1
  S  S64  1  0.333567  0.416415  0.389177  1
  S  S65  1  0.416753  0.541496  0.389233  1
  S  S66  1  0.500000  0.666564  0.389217  1
  S  S67  1  0.582608  0.791981  0.389009  1
  S  S68  1  0.665419  0.917567  0.389085  1
  S  S69  1  0.250878  0.042548  0.388999  1
  S  S70  1  0.333703  0.166987  0.389073  1
  S  S71  1  0.416813  0.291751  0.389105  1
  S  S72  1  0.500000  0.416595  0.389158  1
  S  S73  1  0.583247  0.541496  0.389233  1
  S  S74  1  0.666308  0.666577  0.389328  1
  S  S75  1  0.747180  0.792722  0.388624  1
  S  S76  1  0.830845  0.918539  0.388641  1
  S  S77  1  0.417051  0.042303  0.389024  1
  S  S78  1  0.500000  0.167059  0.389056  1
  S  S79  1  0.583187  0.291751  0.389105  1
  S  S80  1  0.666433  0.416415  0.389177  1
  S  S81  1  0.749728  0.541212  0.389349  1
  S  S82  1  0.833221  0.666543  0.390017  1
  S  S83  1  0.911395  0.794379  0.390936  1
  S  S84  1  0.000000  0.916873  0.390018  1
  S  S85  1  0.582949  0.042303  0.389024  1
  S  S86  1  0.666297  0.166987  0.389073  1
  S  S87  1  0.749692  0.291344  0.389125  1
  S  S88  1  0.832898  0.415513  0.389060  1
  S  S89  1  0.916144  0.538779  0.388694  1
  S  S90  1  0.000000  0.661314  0.391010  1
  S  S91  1  0.749122  0.042548  0.388999  1
  S  S92  1  0.833109  0.166690  0.389137  1
  S  S93  1  0.916504  0.291010  0.389109  1
  S  S94  1  -0.000000  0.415070  0.389137  1
  S  S95  1  0.916410  0.042022  0.389314  1
  S  S96  1  0.000000  0.166526  0.389193  1
  S  S97  1  0.088605  0.794379  0.609064  1
  S  S98  1  0.169155  0.918539  0.611359  1
  S  S99  1  0.083856  0.538779  0.611306  1
  S  S100  1  0.166779  0.666543  0.609983  1
  S  S101  1  0.252820  0.792722  0.611376  1
  S  S102  1  0.334581  0.917567  0.610915  1
  S  S103  1  0.083496  0.291010  0.610891  1
  S  S104  1  0.167102  0.415513  0.610940  1
  S  S105  1  0.250272  0.541212  0.610651  1
  S  S106  1  0.333692  0.666577  0.610672  1
  S  S107  1  0.417392  0.791981  0.610991  1
  S  S108  1  0.500000  0.917233  0.611002  1
  S  S109  1  0.083590  0.042022  0.610686  1
  S  S110  1  0.166891  0.166690  0.610863  1
  S  S111  1  0.250308  0.291344  0.610875  1
  S  S112  1  0.333567  0.416415  0.610823  1
  S  S113  1  0.416753  0.541496  0.610767  1
  S  S114  1  0.500000  0.666564  0.610783  1
  S  S115  1  0.582608  0.791981  0.610991  1
  S  S116  1  0.665419  0.917567  0.610915  1
  S  S117  1  0.250878  0.042548  0.611001  1
  S  S118  1  0.333703  0.166987  0.610927  1
  S  S119  1  0.416813  0.291751  0.610895  1
  S  S120  1  0.500000  0.416595  0.610842  1
  S  S121  1  0.583247  0.541496  0.610767  1
  S  S122  1  0.666308  0.666577  0.610672  1
  S  S123  1  0.747180  0.792722  0.611376  1
  S  S124  1  0.830845  0.918539  0.611359  1
  S  S125  1  0.417051  0.042303  0.610976  1
  S  S126  1  0.500000  0.167059  0.610944  1
  S  S127  1  0.583187  0.291751  0.610895  1
  S  S128  1  0.666433  0.416415  0.610823  1
  S  S129  1  0.749728  0.541212  0.610651  1
  S  S130  1  0.833221  0.666543  0.609983  1
  S  S131  1  0.911395  0.794379  0.609064  1
  S  S132  1  0.000000  0.916873  0.609982  1
  S  S133  1  0.582949  0.042303  0.610976  1
  S  S134  1  0.666297  0.166987  0.610927  1
  S  S135  1  0.749692  0.291344  0.610875  1
  S  S136  1  0.832898  0.415513  0.610940  1
  S  S137  1  0.916144  0.538779  0.611306  1
  S  S138  1  0.000000  0.661314  0.608990  1
  S  S139  1  0.749122  0.042548  0.611001  1
  S  S140  1  0.833109  0.166690  0.610863  1
  S  S141  1  0.916504  0.291010  0.610891  1
  S  S142  1  0.000000  0.415070  0.610866  1
  S  S143  1  0.916410  0.042022  0.610686  1
  S  S144  1  0.000000  0.166526  0.610807  1
