# 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  0.085610  0.877703  0.500000  1
  W  W2  1  0.000000  0.498508  0.500000  1
  W  W3  1  0.084838  0.621901  0.500000  1
  W  W4  1  0.170414  0.750395  0.500000  1
  W  W5  1  0.251269  0.875766  0.500000  1
  W  W6  1  0.000000  0.249539  0.500000  1
  W  W7  1  0.083538  0.374091  0.500000  1
  W  W8  1  0.166762  0.498836  0.500000  1
  W  W9  1  0.250260  0.624839  0.500000  1
  W  W10  1  0.334242  0.750523  0.500000  1
  W  W11  1  0.417182  0.875459  0.499999  1
  W  W12  1  0.000000  0.000257  0.500000  1
  W  W13  1  0.083513  0.124993  0.499999  1
  W  W14  1  0.166868  0.249678  0.500000  1
  W  W15  1  0.250250  0.374530  0.500000  1
  W  W16  1  0.333459  0.499785  0.500000  1
  W  W17  1  0.416794  0.625031  0.500000  1
  W  W18  1  0.500000  0.750227  0.500000  1
  W  W19  1  0.582818  0.875459  0.500000  1
  W  W20  1  0.167727  0.000602  0.499999  1
  W  W21  1  0.250405  0.125297  0.499999  1
  W  W22  1  0.333567  0.250020  0.500000  1
  W  W23  1  0.416750  0.374963  0.500000  1
  W  W24  1  0.500000  0.499979  0.500000  1
  W  W25  1  0.583206  0.625031  0.500000  1
  W  W26  1  0.665758  0.750523  0.500000  1
  W  W27  1  0.748731  0.875767  0.500000  1
  W  W28  1  0.333945  0.000653  0.499999  1
  W  W29  1  0.416882  0.125369  0.500000  1
  W  W30  1  0.500000  0.250161  0.500000  1
  W  W31  1  0.583250  0.374963  0.500000  1
  W  W32  1  0.666541  0.499785  0.500000  1
  W  W33  1  0.749740  0.624839  0.500000  1
  W  W34  1  0.829586  0.750395  0.500000  1
  W  W35  1  0.914390  0.877703  0.500000  1
  W  W36  1  0.500000  0.000484  0.500000  1
  W  W37  1  0.583118  0.125369  0.500000  1
  W  W38  1  0.666433  0.250020  0.500000  1
  W  W39  1  0.749750  0.374530  0.500000  1
  W  W40  1  0.833238  0.498836  0.500000  1
  W  W41  1  0.915162  0.621901  0.500000  1
  W  W42  1  0.666055  0.000653  0.500000  1
  W  W43  1  0.749595  0.125297  0.500000  1
  W  W44  1  0.833132  0.249678  0.500000  1
  W  W45  1  0.916462  0.374091  0.500000  1
  W  W46  1  0.832273  0.000602  0.500000  1
  W  W47  1  0.916487  0.124993  0.500000  1
  Se  Se48  1  0.000000  0.750070  0.500000  1
  S  S49  1  0.087775  0.793934  0.389188  1
  S  S50  1  0.168519  0.917892  0.388574  1
  S  S51  1  0.083578  0.539568  0.388639  1
  S  S52  1  0.166814  0.666568  0.389904  1
  S  S53  1  0.251988  0.792551  0.388555  1
  S  S54  1  0.334272  0.917392  0.389150  1
  S  S55  1  0.083443  0.291009  0.389169  1
  S  S56  1  0.166897  0.415777  0.389171  1
  S  S57  1  0.250093  0.541339  0.389402  1
  S  S58  1  0.333579  0.666757  0.389364  1
  S  S59  1  0.417162  0.792053  0.389103  1
  S  S60  1  0.500000  0.917219  0.389035  1
  S  S61  1  0.083595  0.041785  0.389341  1
  S  S62  1  0.166853  0.166548  0.389182  1
  S  S63  1  0.250193  0.291367  0.389185  1
  S  S64  1  0.333441  0.416503  0.389245  1
  S  S65  1  0.416687  0.541649  0.389314  1
  S  S66  1  0.500000  0.666753  0.389278  1
  S  S67  1  0.582838  0.792053  0.389102  1
  S  S68  1  0.665728  0.917392  0.389149  1
  S  S69  1  0.250681  0.042232  0.389094  1
  S  S70  1  0.333616  0.166891  0.389141  1
  S  S71  1  0.416763  0.291754  0.389175  1
  S  S72  1  0.500000  0.416680  0.389246  1
  S  S73  1  0.583313  0.541649  0.389314  1
  S  S74  1  0.666421  0.666757  0.389364  1
  S  S75  1  0.748012  0.792551  0.388555  1
  S  S76  1  0.831481  0.917892  0.388574  1
  S  S77  1  0.416978  0.042215  0.389076  1
  S  S78  1  0.500000  0.167003  0.389101  1
  S  S79  1  0.583237  0.291754  0.389175  1
  S  S80  1  0.666559  0.416503  0.389245  1
  S  S81  1  0.749907  0.541339  0.389402  1
  S  S82  1  0.833186  0.666568  0.389904  1
  S  S83  1  0.912225  0.793934  0.389188  1
  S  S84  1  0.000000  0.916835  0.389879  1
  S  S85  1  0.583022  0.042215  0.389076  1
  S  S86  1  0.666384  0.166891  0.389141  1
  S  S87  1  0.749807  0.291367  0.389185  1
  S  S88  1  0.833103  0.415777  0.389171  1
  S  S89  1  0.916422  0.539568  0.388639  1
  S  S90  1  0.000000  0.662184  0.389277  1
  S  S91  1  0.749319  0.042232  0.389094  1
  S  S92  1  0.833147  0.166548  0.389182  1
  S  S93  1  0.916557  0.291009  0.389169  1
  S  S94  1  0.000000  0.415361  0.389236  1
  S  S95  1  0.916405  0.041785  0.389341  1
  S  S96  1  0.000000  0.166368  0.389247  1
  S  S97  1  0.087775  0.793934  0.610812  1
  S  S98  1  0.168519  0.917892  0.611426  1
  S  S99  1  0.083578  0.539568  0.611362  1
  S  S100  1  0.166814  0.666568  0.610096  1
  S  S101  1  0.251988  0.792551  0.611446  1
  S  S102  1  0.334272  0.917392  0.610851  1
  S  S103  1  0.083443  0.291008  0.610831  1
  S  S104  1  0.166897  0.415777  0.610829  1
  S  S105  1  0.250093  0.541339  0.610598  1
  S  S106  1  0.333579  0.666757  0.610636  1
  S  S107  1  0.417162  0.792053  0.610898  1
  S  S108  1  0.500000  0.917219  0.610965  1
  S  S109  1  0.083595  0.041785  0.610659  1
  S  S110  1  0.166853  0.166548  0.610818  1
  S  S111  1  0.250193  0.291367  0.610815  1
  S  S112  1  0.333441  0.416503  0.610755  1
  S  S113  1  0.416687  0.541649  0.610686  1
  S  S114  1  0.500000  0.666753  0.610723  1
  S  S115  1  0.582838  0.792053  0.610898  1
  S  S116  1  0.665728  0.917392  0.610851  1
  S  S117  1  0.250681  0.042232  0.610906  1
  S  S118  1  0.333616  0.166891  0.610860  1
  S  S119  1  0.416763  0.291754  0.610825  1
  S  S120  1  0.500000  0.416680  0.610754  1
  S  S121  1  0.583313  0.541649  0.610686  1
  S  S122  1  0.666421  0.666757  0.610636  1
  S  S123  1  0.748012  0.792551  0.611446  1
  S  S124  1  0.831481  0.917892  0.611426  1
  S  S125  1  0.416978  0.042215  0.610924  1
  S  S126  1  0.500000  0.167003  0.610899  1
  S  S127  1  0.583237  0.291754  0.610825  1
  S  S128  1  0.666559  0.416503  0.610755  1
  S  S129  1  0.749907  0.541339  0.610598  1
  S  S130  1  0.833186  0.666568  0.610096  1
  S  S131  1  0.912225  0.793934  0.610812  1
  S  S132  1  -0.000000  0.916835  0.610121  1
  S  S133  1  0.583022  0.042215  0.610924  1
  S  S134  1  0.666384  0.166891  0.610860  1
  S  S135  1  0.749807  0.291367  0.610815  1
  S  S136  1  0.833103  0.415777  0.610829  1
  S  S137  1  0.916422  0.539568  0.611361  1
  S  S138  1  -0.000000  0.662184  0.610723  1
  S  S139  1  0.749319  0.042232  0.610906  1
  S  S140  1  0.833147  0.166548  0.610818  1
  S  S141  1  0.916557  0.291008  0.610831  1
  S  S142  1  -0.000000  0.415361  0.610764  1
  S  S143  1  0.916405  0.041785  0.610659  1
  S  S144  1  -0.000000  0.166368  0.610753  1
