# 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  0.084452  0.877636  0.500000  1
  W  W2  1  -0.000000  0.498883  0.500000  1
  W  W3  1  0.085463  0.622829  0.500000  1
  W  W4  1  0.169882  0.749484  0.500000  1
  W  W5  1  0.251120  0.875504  0.500000  1
  W  W6  1  -0.000000  0.249752  0.500000  1
  W  W7  1  0.082486  0.375203  0.500000  1
  W  W8  1  0.166291  0.499551  0.500000  1
  W  W9  1  0.249511  0.625262  0.500000  1
  W  W10  1  0.333606  0.750520  0.500000  1
  W  W11  1  0.416222  0.875332  0.500000  1
  W  W12  1  -0.000000  -0.000509  0.500000  1
  W  W13  1  0.084394  0.125101  0.500000  1
  W  W14  1  0.166912  0.248953  0.500000  1
  W  W15  1  0.251022  0.375281  0.500000  1
  W  W16  1  0.332993  0.499333  0.500000  1
  W  W17  1  0.417229  0.625656  0.500000  1
  W  W18  1  0.500000  0.749448  0.500000  1
  W  W19  1  0.583779  0.875332  0.500000  1
  W  W20  1  0.167337  -0.000068  0.500000  1
  W  W21  1  0.249153  0.125588  0.500000  1
  W  W22  1  0.333355  0.250006  0.500000  1
  W  W23  1  0.415271  0.375495  0.500000  1
  W  W24  1  0.500000  0.500224  0.500000  1
  W  W25  1  0.582771  0.625656  0.500000  1
  W  W26  1  0.666394  0.750520  0.500000  1
  W  W27  1  0.748880  0.875504  0.500000  1
  W  W28  1  0.333474  -0.000742  0.500000  1
  W  W29  1  0.417752  0.125758  0.500000  1
  W  W30  1  0.500000  0.248872  0.500000  1
  W  W31  1  0.584729  0.375495  0.500000  1
  W  W32  1  0.667007  0.499333  0.500000  1
  W  W33  1  0.750489  0.625262  0.500000  1
  W  W34  1  0.830118  0.749484  0.500000  1
  W  W35  1  0.915548  0.877636  0.500000  1
  W  W36  1  0.500000  0.000067  0.500000  1
  W  W37  1  0.582248  0.125758  0.500000  1
  W  W38  1  0.666645  0.250006  0.500000  1
  W  W39  1  0.748978  0.375281  0.500000  1
  W  W40  1  0.833708  0.499551  0.500000  1
  W  W41  1  0.914537  0.622829  0.500000  1
  W  W42  1  0.666526  -0.000742  0.500000  1
  W  W43  1  0.750847  0.125588  0.500000  1
  W  W44  1  0.833088  0.248953  0.500000  1
  W  W45  1  0.917514  0.375203  0.500000  1
  W  W46  1  0.832663  -0.000068  0.500000  1
  W  W47  1  0.915606  0.125101  0.500000  1
  Se  Se48  1  -0.000000  0.750066  0.500000  1
  S  S49  1  0.086900  0.793454  0.387700  1
  S  S50  1  0.167804  0.917137  0.388700  1
  S  S51  1  0.083257  0.540571  0.388684  1
  S  S52  1  0.166675  0.666662  0.389304  1
  S  S53  1  0.251023  0.792251  0.388652  1
  S  S54  1  0.333762  0.916728  0.388713  1
  S  S55  1  0.083544  0.291483  0.389828  1
  S  S56  1  0.166736  0.416144  0.389753  1
  S  S57  1  0.249881  0.541701  0.389628  1
  S  S58  1  0.333300  0.666752  0.389599  1
  S  S59  1  0.417028  0.791820  0.389515  1
  S  S60  1  0.500000  0.916712  0.389551  1
  S  S61  1  0.083387  0.041557  0.389648  1
  S  S62  1  0.166625  0.166579  0.388539  1
  S  S63  1  0.249949  0.291647  0.389606  1
  S  S64  1  0.333151  0.416894  0.388520  1
  S  S65  1  0.416436  0.541887  0.389855  1
  S  S66  1  0.500000  0.666753  0.388790  1
  S  S67  1  0.582972  0.791820  0.389515  1
  S  S68  1  0.666238  0.916728  0.388713  1
  S  S69  1  0.250475  0.041950  0.389718  1
  S  S70  1  0.333366  0.166593  0.389665  1
  S  S71  1  0.416863  0.291752  0.389812  1
  S  S72  1  0.500000  0.416479  0.390126  1
  S  S73  1  0.583564  0.541887  0.389855  1
  S  S74  1  0.666700  0.666752  0.389599  1
  S  S75  1  0.748977  0.792251  0.388652  1
  S  S76  1  0.832196  0.917138  0.388700  1
  S  S77  1  0.416576  0.041901  0.389840  1
  S  S78  1  0.500000  0.166707  0.388292  1
  S  S79  1  0.583137  0.291752  0.389812  1
  S  S80  1  0.666849  0.416894  0.388519  1
  S  S81  1  0.750119  0.541701  0.389628  1
  S  S82  1  0.833325  0.666662  0.389304  1
  S  S83  1  0.913100  0.793454  0.387700  1
  S  S84  1  0.000000  0.916655  0.389325  1
  S  S85  1  0.583424  0.041901  0.389840  1
  S  S86  1  0.666634  0.166593  0.389665  1
  S  S87  1  0.750051  0.291647  0.389606  1
  S  S88  1  0.833264  0.416144  0.389753  1
  S  S89  1  0.916743  0.540571  0.388684  1
  S  S90  1  -0.000000  0.663125  0.387823  1
  S  S91  1  0.749525  0.041950  0.389718  1
  S  S92  1  0.833375  0.166579  0.388539  1
  S  S93  1  0.916456  0.291483  0.389828  1
  S  S94  1  -0.000000  0.416337  0.388606  1
  S  S95  1  0.916613  0.041557  0.389648  1
  S  S96  1  -0.000000  0.166236  0.389922  1
  S  S97  1  0.086900  0.793454  0.612300  1
  S  S98  1  0.167804  0.917137  0.611300  1
  S  S99  1  0.083257  0.540571  0.611316  1
  S  S100  1  0.166675  0.666662  0.610696  1
  S  S101  1  0.251023  0.792251  0.611348  1
  S  S102  1  0.333762  0.916728  0.611287  1
  S  S103  1  0.083544  0.291483  0.610172  1
  S  S104  1  0.166736  0.416144  0.610247  1
  S  S105  1  0.249881  0.541701  0.610372  1
  S  S106  1  0.333300  0.666752  0.610401  1
  S  S107  1  0.417028  0.791820  0.610485  1
  S  S108  1  0.500000  0.916712  0.610449  1
  S  S109  1  0.083387  0.041557  0.610352  1
  S  S110  1  0.166625  0.166579  0.611461  1
  S  S111  1  0.249949  0.291647  0.610394  1
  S  S112  1  0.333151  0.416894  0.611480  1
  S  S113  1  0.416436  0.541887  0.610145  1
  S  S114  1  0.500000  0.666753  0.611210  1
  S  S115  1  0.582972  0.791820  0.610485  1
  S  S116  1  0.666238  0.916728  0.611287  1
  S  S117  1  0.250475  0.041950  0.610282  1
  S  S118  1  0.333366  0.166593  0.610335  1
  S  S119  1  0.416863  0.291752  0.610188  1
  S  S120  1  0.500000  0.416479  0.609874  1
  S  S121  1  0.583564  0.541887  0.610145  1
  S  S122  1  0.666700  0.666752  0.610401  1
  S  S123  1  0.748977  0.792251  0.611348  1
  S  S124  1  0.832196  0.917138  0.611300  1
  S  S125  1  0.416576  0.041901  0.610160  1
  S  S126  1  0.500000  0.166707  0.611708  1
  S  S127  1  0.583137  0.291752  0.610188  1
  S  S128  1  0.666849  0.416894  0.611480  1
  S  S129  1  0.750119  0.541701  0.610372  1
  S  S130  1  0.833325  0.666662  0.610696  1
  S  S131  1  0.913100  0.793454  0.612300  1
  S  S132  1  0.000000  0.916655  0.610675  1
  S  S133  1  0.583424  0.041901  0.610160  1
  S  S134  1  0.666634  0.166593  0.610335  1
  S  S135  1  0.750051  0.291647  0.610394  1
  S  S136  1  0.833264  0.416144  0.610247  1
  S  S137  1  0.916743  0.540571  0.611316  1
  S  S138  1  -0.000000  0.663125  0.612177  1
  S  S139  1  0.749525  0.041950  0.610282  1
  S  S140  1  0.833375  0.166579  0.611461  1
  S  S141  1  0.916456  0.291483  0.610172  1
  S  S142  1  -0.000000  0.416337  0.611394  1
  S  S143  1  0.916613  0.041557  0.610352  1
  S  S144  1  -0.000000  0.166236  0.610078  1
