# 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  0.084774  0.877521  0.500000  1
  W  W2  1  -0.000000  0.499084  0.500000  1
  W  W3  1  0.085129  0.622646  0.500000  1
  W  W4  1  0.169842  0.749855  0.500000  1
  W  W5  1  0.250845  0.875461  0.500000  1
  W  W6  1  0.000000  0.249588  0.500000  1
  W  W7  1  0.083423  0.374413  0.500000  1
  W  W8  1  0.166219  0.499335  0.500000  1
  W  W9  1  0.249973  0.625074  0.500000  1
  W  W10  1  0.333700  0.750672  0.500000  1
  W  W11  1  0.417026  0.875329  0.500000  1
  W  W12  1  0.000000  -0.000088  0.500000  1
  W  W13  1  0.083533  0.124884  0.500000  1
  W  W14  1  0.166762  0.249614  0.500000  1
  W  W15  1  0.250120  0.374803  0.500000  1
  W  W16  1  0.333341  0.499928  0.500000  1
  W  W17  1  0.416766  0.625233  0.500000  1
  W  W18  1  0.500000  0.750205  0.500000  1
  W  W19  1  0.582974  0.875329  0.500000  1
  W  W20  1  0.167559  -0.000048  0.500000  1
  W  W21  1  0.250147  0.125097  0.500000  1
  W  W22  1  0.333406  0.250013  0.500000  1
  W  W23  1  0.416511  0.375068  0.500000  1
  W  W24  1  0.500000  0.500215  0.500000  1
  W  W25  1  0.583234  0.625233  0.500000  1
  W  W26  1  0.666300  0.750671  0.500000  1
  W  W27  1  0.749155  0.875461  0.500000  1
  W  W28  1  0.333704  0.000314  0.500000  1
  W  W29  1  0.416925  0.125237  0.500000  1
  W  W30  1  0.500000  0.249993  0.500000  1
  W  W31  1  0.583489  0.375068  0.500000  1
  W  W32  1  0.666659  0.499928  0.500000  1
  W  W33  1  0.750027  0.625074  0.500000  1
  W  W34  1  0.830158  0.749855  0.500000  1
  W  W35  1  0.915226  0.877521  0.500000  1
  W  W36  1  0.500000  0.000195  0.500000  1
  W  W37  1  0.583075  0.125237  0.500000  1
  W  W38  1  0.666594  0.250013  0.500000  1
  W  W39  1  0.749880  0.374803  0.500000  1
  W  W40  1  0.833781  0.499335  0.500000  1
  W  W41  1  0.914871  0.622646  0.500000  1
  W  W42  1  0.666296  0.000314  0.500000  1
  W  W43  1  0.749853  0.125097  0.500000  1
  W  W44  1  0.833238  0.249614  0.500000  1
  W  W45  1  0.916577  0.374413  0.500000  1
  W  W46  1  0.832441  -0.000048  0.500000  1
  W  W47  1  0.916467  0.124884  0.500000  1
  Se  Se48  1  0.000000  0.749865  0.500000  1
  S  S49  1  0.086891  0.793507  0.387587  1
  S  S50  1  0.167906  0.917195  0.388580  1
  S  S51  1  0.083243  0.540426  0.388595  1
  S  S52  1  0.166756  0.666645  0.389674  1
  S  S53  1  0.251108  0.792348  0.388570  1
  S  S54  1  0.333979  0.917082  0.389339  1
  S  S55  1  0.083364  0.291171  0.389392  1
  S  S56  1  0.166725  0.416177  0.389369  1
  S  S57  1  0.249861  0.541562  0.389609  1
  S  S58  1  0.333389  0.666891  0.389531  1
  S  S59  1  0.416937  0.791953  0.389292  1
  S  S60  1  0.500000  0.917005  0.389174  1
  S  S61  1  0.083557  0.041528  0.389559  1
  S  S62  1  0.166759  0.166464  0.389349  1
  S  S63  1  0.250021  0.291510  0.389453  1
  S  S64  1  0.333276  0.416681  0.389419  1
  S  S65  1  0.416630  0.541828  0.389488  1
  S  S66  1  0.500000  0.666878  0.389399  1
  S  S67  1  0.583063  0.791953  0.389291  1
  S  S68  1  0.666021  0.917082  0.389339  1
  S  S69  1  0.250409  0.041903  0.389316  1
  S  S70  1  0.333453  0.166733  0.389447  1
  S  S71  1  0.416728  0.291735  0.389484  1
  S  S72  1  0.500000  0.416797  0.389599  1
  S  S73  1  0.583370  0.541828  0.389488  1
  S  S74  1  0.666611  0.666891  0.389531  1
  S  S75  1  0.748892  0.792348  0.388569  1
  S  S76  1  0.832094  0.917194  0.388580  1
  S  S77  1  0.416884  0.041938  0.389351  1
  S  S78  1  0.500000  0.166848  0.389294  1
  S  S79  1  0.583272  0.291735  0.389484  1
  S  S80  1  0.666724  0.416681  0.389419  1
  S  S81  1  0.750139  0.541562  0.389609  1
  S  S82  1  0.833244  0.666645  0.389674  1
  S  S83  1  0.913109  0.793507  0.387587  1
  S  S84  1  0.000000  0.916747  0.389671  1
  S  S85  1  0.583116  0.041938  0.389351  1
  S  S86  1  0.666547  0.166733  0.389447  1
  S  S87  1  0.749979  0.291510  0.389453  1
  S  S88  1  0.833275  0.416177  0.389369  1
  S  S89  1  0.916757  0.540426  0.388595  1
  S  S90  1  0.000000  0.663040  0.387605  1
  S  S91  1  0.749591  0.041903  0.389316  1
  S  S92  1  0.833241  0.166464  0.389349  1
  S  S93  1  0.916636  0.291171  0.389392  1
  S  S94  1  0.000000  0.415828  0.389449  1
  S  S95  1  0.916443  0.041528  0.389559  1
  S  S96  1  -0.000000  0.166343  0.389462  1
  S  S97  1  0.086891  0.793507  0.612413  1
  S  S98  1  0.167906  0.917195  0.611420  1
  S  S99  1  0.083243  0.540426  0.611405  1
  S  S100  1  0.166756  0.666645  0.610326  1
  S  S101  1  0.251108  0.792348  0.611430  1
  S  S102  1  0.333979  0.917082  0.610661  1
  S  S103  1  0.083364  0.291171  0.610608  1
  S  S104  1  0.166725  0.416178  0.610631  1
  S  S105  1  0.249861  0.541562  0.610391  1
  S  S106  1  0.333389  0.666891  0.610469  1
  S  S107  1  0.416937  0.791953  0.610708  1
  S  S108  1  0.500000  0.917005  0.610826  1
  S  S109  1  0.083557  0.041528  0.610441  1
  S  S110  1  0.166759  0.166464  0.610651  1
  S  S111  1  0.250021  0.291510  0.610547  1
  S  S112  1  0.333276  0.416681  0.610581  1
  S  S113  1  0.416630  0.541828  0.610512  1
  S  S114  1  0.500000  0.666878  0.610601  1
  S  S115  1  0.583063  0.791953  0.610709  1
  S  S116  1  0.666021  0.917082  0.610661  1
  S  S117  1  0.250409  0.041903  0.610684  1
  S  S118  1  0.333453  0.166733  0.610553  1
  S  S119  1  0.416728  0.291735  0.610516  1
  S  S120  1  0.500000  0.416797  0.610401  1
  S  S121  1  0.583370  0.541828  0.610512  1
  S  S122  1  0.666611  0.666891  0.610469  1
  S  S123  1  0.748892  0.792348  0.611431  1
  S  S124  1  0.832094  0.917194  0.611420  1
  S  S125  1  0.416884  0.041938  0.610649  1
  S  S126  1  0.500000  0.166848  0.610706  1
  S  S127  1  0.583272  0.291735  0.610516  1
  S  S128  1  0.666724  0.416681  0.610581  1
  S  S129  1  0.750139  0.541562  0.610391  1
  S  S130  1  0.833244  0.666645  0.610326  1
  S  S131  1  0.913109  0.793507  0.612413  1
  S  S132  1  0.000000  0.916747  0.610329  1
  S  S133  1  0.583116  0.041938  0.610649  1
  S  S134  1  0.666547  0.166733  0.610553  1
  S  S135  1  0.749979  0.291510  0.610547  1
  S  S136  1  0.833275  0.416177  0.610631  1
  S  S137  1  0.916757  0.540426  0.611405  1
  S  S138  1  0.000000  0.663040  0.612395  1
  S  S139  1  0.749591  0.041903  0.610684  1
  S  S140  1  0.833241  0.166464  0.610651  1
  S  S141  1  0.916636  0.291171  0.610608  1
  S  S142  1  0.000000  0.415828  0.610551  1
  S  S143  1  0.916443  0.041528  0.610441  1
  S  S144  1  -0.000000  0.166343  0.610538  1
