# 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  0.084911  0.877491  0.500000  1
  W  W2  1  -0.000000  0.498938  0.500000  1
  W  W3  1  0.084979  0.622552  0.500000  1
  W  W4  1  0.169820  0.750012  0.500000  1
  W  W5  1  0.250894  0.875567  0.500000  1
  W  W6  1  -0.000000  0.249493  0.500000  1
  W  W7  1  0.083439  0.374181  0.500000  1
  W  W8  1  0.166367  0.499180  0.500000  1
  W  W9  1  0.250164  0.624958  0.500000  1
  W  W10  1  0.333823  0.750708  0.500000  1
  W  W11  1  0.417104  0.875480  0.500000  1
  W  W12  1  -0.000000  0.000121  0.500000  1
  W  W13  1  0.083506  0.124858  0.500000  1
  W  W14  1  0.166790  0.249640  0.500000  1
  W  W15  1  0.250105  0.374596  0.500000  1
  W  W16  1  0.333357  0.499880  0.500000  1
  W  W17  1  0.416770  0.625198  0.500000  1
  W  W18  1  0.500000  0.750360  0.500000  1
  W  W19  1  0.582896  0.875480  0.500000  1
  W  W20  1  0.167598  0.000133  0.500000  1
  W  W21  1  0.250329  0.125145  0.500000  1
  W  W22  1  0.333460  0.249967  0.500000  1
  W  W23  1  0.416688  0.374997  0.500000  1
  W  W24  1  0.500000  0.500104  0.500000  1
  W  W25  1  0.583230  0.625198  0.500000  1
  W  W26  1  0.666177  0.750708  0.500000  1
  W  W27  1  0.749106  0.875567  0.500000  1
  W  W28  1  0.333867  0.000496  0.499999  1
  W  W29  1  0.416839  0.125265  0.500000  1
  W  W30  1  0.500000  0.250099  0.500000  1
  W  W31  1  0.583312  0.374997  0.500000  1
  W  W32  1  0.666643  0.499880  0.500000  1
  W  W33  1  0.749836  0.624958  0.500000  1
  W  W34  1  0.830180  0.750012  0.500000  1
  W  W35  1  0.915088  0.877491  0.500000  1
  W  W36  1  0.500000  0.000407  0.500000  1
  W  W37  1  0.583161  0.125265  0.500000  1
  W  W38  1  0.666540  0.249967  0.500000  1
  W  W39  1  0.749895  0.374596  0.500000  1
  W  W40  1  0.833633  0.499180  0.500000  1
  W  W41  1  0.915021  0.622552  0.500000  1
  W  W42  1  0.666133  0.000496  0.500000  1
  W  W43  1  0.749671  0.125145  0.500000  1
  W  W44  1  0.833210  0.249640  0.500000  1
  W  W45  1  0.916561  0.374181  0.500000  1
  W  W46  1  0.832402  0.000133  0.500000  1
  W  W47  1  0.916494  0.124858  0.500000  1
  Se  Se48  1  -0.000000  0.749773  0.500000  1
  S  S49  1  0.086902  0.793539  0.387462  1
  S  S50  1  0.167949  0.917310  0.388520  1
  S  S51  1  0.083304  0.540304  0.388571  1
  S  S52  1  0.166792  0.666627  0.389775  1
  S  S53  1  0.251177  0.792399  0.388535  1
  S  S54  1  0.334042  0.917223  0.389200  1
  S  S55  1  0.083386  0.291048  0.389202  1
  S  S56  1  0.166710  0.416036  0.389255  1
  S  S57  1  0.249923  0.541468  0.389449  1
  S  S58  1  0.333469  0.666916  0.389411  1
  S  S59  1  0.416951  0.792093  0.389178  1
  S  S60  1  0.500000  0.917162  0.389039  1
  S  S61  1  0.083592  0.041590  0.389371  1
  S  S62  1  0.166797  0.166457  0.389225  1
  S  S63  1  0.250068  0.291394  0.389237  1
  S  S64  1  0.333330  0.416582  0.389315  1
  S  S65  1  0.416632  0.541793  0.389369  1
  S  S66  1  0.500000  0.666916  0.389315  1
  S  S67  1  0.583049  0.792093  0.389178  1
  S  S68  1  0.665958  0.917223  0.389200  1
  S  S69  1  0.250496  0.041955  0.389176  1
  S  S70  1  0.333528  0.166781  0.389195  1
  S  S71  1  0.416701  0.291730  0.389259  1
  S  S72  1  0.500000  0.416753  0.389331  1
  S  S73  1  0.583368  0.541793  0.389369  1
  S  S74  1  0.666531  0.666916  0.389411  1
  S  S75  1  0.748823  0.792400  0.388535  1
  S  S76  1  0.832051  0.917310  0.388520  1
  S  S77  1  0.416916  0.042073  0.389111  1
  S  S78  1  0.500000  0.166893  0.389162  1
  S  S79  1  0.583299  0.291730  0.389259  1
  S  S80  1  0.666670  0.416582  0.389315  1
  S  S81  1  0.750077  0.541468  0.389449  1
  S  S82  1  0.833208  0.666627  0.389775  1
  S  S83  1  0.913098  0.793539  0.387462  1
  S  S84  1  0.000000  0.916799  0.389752  1
  S  S85  1  0.583084  0.042073  0.389111  1
  S  S86  1  0.666472  0.166781  0.389195  1
  S  S87  1  0.749932  0.291394  0.389237  1
  S  S88  1  0.833290  0.416036  0.389255  1
  S  S89  1  0.916696  0.540304  0.388571  1
  S  S90  1  0.000000  0.662984  0.387425  1
  S  S91  1  0.749504  0.041955  0.389176  1
  S  S92  1  0.833203  0.166457  0.389225  1
  S  S93  1  0.916614  0.291048  0.389202  1
  S  S94  1  0.000000  0.415651  0.389301  1
  S  S95  1  0.916408  0.041590  0.389371  1
  S  S96  1  0.000000  0.166271  0.389283  1
  S  S97  1  0.086902  0.793539  0.612538  1
  S  S98  1  0.167949  0.917310  0.611480  1
  S  S99  1  0.083304  0.540304  0.611429  1
  S  S100  1  0.166792  0.666627  0.610225  1
  S  S101  1  0.251177  0.792399  0.611465  1
  S  S102  1  0.334042  0.917223  0.610800  1
  S  S103  1  0.083385  0.291049  0.610798  1
  S  S104  1  0.166710  0.416036  0.610744  1
  S  S105  1  0.249923  0.541468  0.610551  1
  S  S106  1  0.333469  0.666916  0.610589  1
  S  S107  1  0.416951  0.792093  0.610822  1
  S  S108  1  0.500000  0.917162  0.610961  1
  S  S109  1  0.083592  0.041590  0.610629  1
  S  S110  1  0.166797  0.166456  0.610775  1
  S  S111  1  0.250068  0.291394  0.610763  1
  S  S112  1  0.333330  0.416582  0.610685  1
  S  S113  1  0.416632  0.541793  0.610631  1
  S  S114  1  0.500000  0.666916  0.610685  1
  S  S115  1  0.583049  0.792093  0.610822  1
  S  S116  1  0.665958  0.917223  0.610800  1
  S  S117  1  0.250496  0.041955  0.610824  1
  S  S118  1  0.333528  0.166781  0.610804  1
  S  S119  1  0.416701  0.291730  0.610741  1
  S  S120  1  0.500000  0.416753  0.610669  1
  S  S121  1  0.583368  0.541793  0.610631  1
  S  S122  1  0.666531  0.666916  0.610589  1
  S  S123  1  0.748823  0.792400  0.611465  1
  S  S124  1  0.832051  0.917310  0.611480  1
  S  S125  1  0.416916  0.042073  0.610889  1
  S  S126  1  0.500000  0.166893  0.610838  1
  S  S127  1  0.583299  0.291730  0.610741  1
  S  S128  1  0.666671  0.416582  0.610685  1
  S  S129  1  0.750077  0.541468  0.610551  1
  S  S130  1  0.833208  0.666627  0.610225  1
  S  S131  1  0.913098  0.793539  0.612538  1
  S  S132  1  0.000000  0.916799  0.610248  1
  S  S133  1  0.583084  0.042073  0.610889  1
  S  S134  1  0.666472  0.166781  0.610804  1
  S  S135  1  0.749932  0.291394  0.610763  1
  S  S136  1  0.833290  0.416036  0.610744  1
  S  S137  1  0.916696  0.540304  0.611429  1
  S  S138  1  0.000000  0.662984  0.612575  1
  S  S139  1  0.749504  0.041955  0.610824  1
  S  S140  1  0.833203  0.166456  0.610775  1
  S  S141  1  0.916615  0.291049  0.610798  1
  S  S142  1  0.000000  0.415651  0.610699  1
  S  S143  1  0.916408  0.041590  0.610629  1
  S  S144  1  0.000000  0.166271  0.610717  1
