# 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  0.084425  0.877657  0.500000  1
  W  W2  1  -0.000000  0.498665  0.500000  1
  W  W3  1  0.085492  0.622798  0.500000  1
  W  W4  1  0.169896  0.749447  0.500000  1
  W  W5  1  0.251274  0.875614  0.500000  1
  W  W6  1  0.000000  0.249683  0.500000  1
  W  W7  1  0.081871  0.375182  0.500000  1
  W  W8  1  0.166364  0.499471  0.500000  1
  W  W9  1  0.249441  0.625270  0.500000  1
  W  W10  1  0.333632  0.750500  0.500000  1
  W  W11  1  0.415995  0.875631  0.500000  1
  W  W12  1  0.000000  -0.000554  0.500000  1
  W  W13  1  0.084589  0.125366  0.500000  1
  W  W14  1  0.166747  0.248665  0.500000  1
  W  W15  1  0.251562  0.375307  0.500000  1
  W  W16  1  0.333131  0.498960  0.500000  1
  W  W17  1  0.417527  0.625687  0.500000  1
  W  W18  1  0.500000  0.749000  0.500000  1
  W  W19  1  0.584005  0.875631  0.500000  1
  W  W20  1  0.167358  0.000030  0.500000  1
  W  W21  1  0.248755  0.126005  0.500000  1
  W  W22  1  0.333406  0.250016  0.500000  1
  W  W23  1  0.415080  0.375943  0.500000  1
  W  W24  1  0.500000  0.500199  0.500000  1
  W  W25  1  0.582473  0.625687  0.500000  1
  W  W26  1  0.666368  0.750500  0.500000  1
  W  W27  1  0.748726  0.875615  0.500000  1
  W  W28  1  0.333749  -0.001070  0.500000  1
  W  W29  1  0.418412  0.125825  0.500000  1
  W  W30  1  0.500000  0.248344  0.500000  1
  W  W31  1  0.584920  0.375943  0.500000  1
  W  W32  1  0.666869  0.498960  0.500000  1
  W  W33  1  0.750559  0.625270  0.500000  1
  W  W34  1  0.830104  0.749447  0.500000  1
  W  W35  1  0.915575  0.877657  0.500000  1
  W  W36  1  0.500000  0.000168  0.500000  1
  W  W37  1  0.581588  0.125825  0.500000  1
  W  W38  1  0.666594  0.250016  0.500000  1
  W  W39  1  0.748438  0.375307  0.500000  1
  W  W40  1  0.833635  0.499471  0.500000  1
  W  W41  1  0.914508  0.622798  0.500000  1
  W  W42  1  0.666251  -0.001070  0.500000  1
  W  W43  1  0.751245  0.126005  0.500000  1
  W  W44  1  0.833253  0.248665  0.500000  1
  W  W45  1  0.918129  0.375182  0.500000  1
  W  W46  1  0.832642  0.000030  0.500000  1
  W  W47  1  0.915411  0.125366  0.500000  1
  Se  Se48  1  0.000000  0.750100  0.500000  1
  S  S49  1  0.086925  0.793461  0.387660  1
  S  S50  1  0.167814  0.917214  0.388707  1
  S  S51  1  0.083306  0.540497  0.388695  1
  S  S52  1  0.166637  0.666653  0.389248  1
  S  S53  1  0.251052  0.792264  0.388653  1
  S  S54  1  0.333696  0.916699  0.388279  1
  S  S55  1  0.083522  0.291420  0.389683  1
  S  S56  1  0.166705  0.415891  0.389973  1
  S  S57  1  0.250001  0.541610  0.389663  1
  S  S58  1  0.333361  0.666696  0.389627  1
  S  S59  1  0.417121  0.791899  0.389625  1
  S  S60  1  0.500000  0.916795  0.389493  1
  S  S61  1  0.083394  0.041670  0.389678  1
  S  S62  1  0.166514  0.166667  0.387952  1
  S  S63  1  0.249914  0.291591  0.389613  1
  S  S64  1  0.333197  0.416880  0.387877  1
  S  S65  1  0.416467  0.541856  0.389737  1
  S  S66  1  0.500000  0.666607  0.388309  1
  S  S67  1  0.582879  0.791899  0.389625  1
  S  S68  1  0.666304  0.916699  0.388279  1
  S  S69  1  0.250694  0.042099  0.389945  1
  S  S70  1  0.333531  0.166531  0.389734  1
  S  S71  1  0.416993  0.291878  0.389934  1
  S  S72  1  0.500000  0.416515  0.389928  1
  S  S73  1  0.583533  0.541856  0.389737  1
  S  S74  1  0.666639  0.666696  0.389627  1
  S  S75  1  0.748948  0.792264  0.388653  1
  S  S76  1  0.832186  0.917214  0.388707  1
  S  S77  1  0.416615  0.041941  0.389683  1
  S  S78  1  0.500000  0.166720  0.387407  1
  S  S79  1  0.583007  0.291878  0.389934  1
  S  S80  1  0.666803  0.416880  0.387877  1
  S  S81  1  0.749999  0.541610  0.389663  1
  S  S82  1  0.833363  0.666653  0.389248  1
  S  S83  1  0.913075  0.793461  0.387660  1
  S  S84  1  0.000000  0.916648  0.389272  1
  S  S85  1  0.583385  0.041941  0.389683  1
  S  S86  1  0.666469  0.166531  0.389734  1
  S  S87  1  0.750086  0.291591  0.389613  1
  S  S88  1  0.833295  0.415891  0.389973  1
  S  S89  1  0.916694  0.540497  0.388695  1
  S  S90  1  0.000000  0.663079  0.387805  1
  S  S91  1  0.749306  0.042099  0.389945  1
  S  S92  1  0.833486  0.166667  0.387952  1
  S  S93  1  0.916478  0.291420  0.389683  1
  S  S94  1  0.000000  0.416449  0.387996  1
  S  S95  1  0.916606  0.041670  0.389678  1
  S  S96  1  0.000000  0.166264  0.389757  1
  S  S97  1  0.086925  0.793461  0.612340  1
  S  S98  1  0.167814  0.917213  0.611293  1
  S  S99  1  0.083306  0.540497  0.611305  1
  S  S100  1  0.166637  0.666653  0.610752  1
  S  S101  1  0.251052  0.792264  0.611346  1
  S  S102  1  0.333696  0.916699  0.611721  1
  S  S103  1  0.083522  0.291420  0.610318  1
  S  S104  1  0.166705  0.415891  0.610028  1
  S  S105  1  0.250001  0.541610  0.610337  1
  S  S106  1  0.333361  0.666695  0.610373  1
  S  S107  1  0.417121  0.791899  0.610375  1
  S  S108  1  0.500000  0.916795  0.610507  1
  S  S109  1  0.083394  0.041670  0.610322  1
  S  S110  1  0.166514  0.166667  0.612048  1
  S  S111  1  0.249914  0.291591  0.610387  1
  S  S112  1  0.333197  0.416880  0.612124  1
  S  S113  1  0.416467  0.541856  0.610263  1
  S  S114  1  0.500000  0.666607  0.611691  1
  S  S115  1  0.582879  0.791899  0.610375  1
  S  S116  1  0.666304  0.916699  0.611721  1
  S  S117  1  0.250694  0.042099  0.610055  1
  S  S118  1  0.333531  0.166531  0.610266  1
  S  S119  1  0.416993  0.291878  0.610066  1
  S  S120  1  0.500000  0.416515  0.610072  1
  S  S121  1  0.583533  0.541856  0.610263  1
  S  S122  1  0.666639  0.666696  0.610373  1
  S  S123  1  0.748948  0.792264  0.611347  1
  S  S124  1  0.832186  0.917214  0.611293  1
  S  S125  1  0.416615  0.041941  0.610317  1
  S  S126  1  0.500000  0.166720  0.612593  1
  S  S127  1  0.583007  0.291878  0.610066  1
  S  S128  1  0.666803  0.416880  0.612123  1
  S  S129  1  0.749999  0.541610  0.610337  1
  S  S130  1  0.833363  0.666653  0.610752  1
  S  S131  1  0.913075  0.793461  0.612340  1
  S  S132  1  0.000000  0.916648  0.610728  1
  S  S133  1  0.583385  0.041941  0.610317  1
  S  S134  1  0.666469  0.166531  0.610266  1
  S  S135  1  0.750086  0.291591  0.610387  1
  S  S136  1  0.833295  0.415891  0.610027  1
  S  S137  1  0.916694  0.540497  0.611305  1
  S  S138  1  -0.000000  0.663079  0.612195  1
  S  S139  1  0.749306  0.042099  0.610055  1
  S  S140  1  0.833486  0.166667  0.612048  1
  S  S141  1  0.916478  0.291420  0.610317  1
  S  S142  1  -0.000000  0.416449  0.612004  1
  S  S143  1  0.916606  0.041670  0.610322  1
  S  S144  1  0.000000  0.166264  0.610243  1
