# generated using pymatgen
data_W48SeS95
_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   W48SeS95
_chemical_formula_sum   'W48 Se1 S95'
_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  -0.000881  0.749557  0.498361  1
  W  W2  1  0.083333  0.875920  0.498341  1
  W  W3  1  -0.000052  0.499884  0.500346  1
  W  W4  1  0.083333  0.624810  0.499571  1
  W  W5  1  0.167547  0.749557  0.498361  1
  W  W6  1  0.250177  0.875109  0.499551  1
  W  W7  1  -0.000022  0.250065  0.500189  1
  W  W8  1  0.083333  0.374984  0.500232  1
  W  W9  1  0.166718  0.499884  0.500346  1
  W  W10  1  0.250227  0.624749  0.500195  1
  W  W11  1  0.333659  0.749935  0.500184  1
  W  W12  1  0.416774  0.875045  0.500362  1
  W  W13  1  -0.000119  0.000319  0.500198  1
  W  W14  1  0.083333  0.125165  0.500431  1
  W  W15  1  0.166688  0.250065  0.500189  1
  W  W16  1  0.250045  0.374975  0.500207  1
  W  W17  1  0.333434  0.499865  0.500415  1
  W  W18  1  0.416783  0.624895  0.500460  1
  W  W19  1  0.500096  0.749968  0.500565  1
  W  W20  1  0.583333  0.875037  0.500466  1
  W  W21  1  0.166785  0.000319  0.500198  1
  W  W22  1  0.250075  0.125149  0.500410  1
  W  W23  1  0.333382  0.250037  0.500069  1
  W  W24  1  0.416714  0.374943  0.500048  1
  W  W25  1  0.500037  0.499906  0.500181  1
  W  W26  1  0.583333  0.624911  0.500407  1
  W  W27  1  0.666570  0.749968  0.500565  1
  W  W28  1  0.749892  0.875045  0.500362  1
  W  W29  1  0.333422  0.000123  0.500347  1
  W  W30  1  0.416703  0.125066  0.500174  1
  W  W31  1  0.500021  0.250000  0.499906  1
  W  W32  1  0.583333  0.374935  0.499925  1
  W  W33  1  0.666630  0.499906  0.500180  1
  W  W34  1  0.749883  0.624895  0.500460  1
  W  W35  1  0.833008  0.749935  0.500184  1
  W  W36  1  0.916489  0.875109  0.499551  1
  W  W37  1  0.500029  0.000065  0.500245  1
  W  W38  1  0.583333  0.125046  0.499969  1
  W  W39  1  0.666645  0.250001  0.499906  1
  W  W40  1  0.749953  0.374944  0.500047  1
  W  W41  1  0.833233  0.499865  0.500415  1
  W  W42  1  0.916440  0.624749  0.500194  1
  W  W43  1  0.666638  0.000065  0.500245  1
  W  W44  1  0.749963  0.125066  0.500174  1
  W  W45  1  0.833285  0.250037  0.500069  1
  W  W46  1  0.916622  0.374975  0.500207  1
  W  W47  1  0.833245  0.000123  0.500347  1
  W  W48  1  0.916591  0.125149  0.500410  1
  Se  Se49  1  0.083333  0.791681  0.375233  1
  S  S50  1  0.167317  0.917563  0.388718  1
  S  S51  1  0.083334  0.541275  0.389339  1
  S  S52  1  0.167211  0.665735  0.388736  1
  S  S53  1  0.251182  0.791723  0.388725  1
  S  S54  1  0.333720  0.916882  0.389342  1
  S  S55  1  0.083333  0.291702  0.389381  1
  S  S56  1  0.166689  0.416631  0.389474  1
  S  S57  1  0.250168  0.541385  0.389572  1
  S  S58  1  0.333638  0.666488  0.389535  1
  S  S59  1  0.417016  0.791675  0.389629  1
  S  S60  1  0.500074  0.916672  0.389574  1
  S  S61  1  0.083333  0.041990  0.389531  1
  S  S62  1  0.166683  0.166706  0.389568  1
  S  S63  1  0.250006  0.291698  0.389324  1
  S  S64  1  0.333358  0.416660  0.389406  1
  S  S65  1  0.416685  0.541614  0.389570  1
  S  S66  1  0.500051  0.666642  0.389696  1
  S  S67  1  0.583333  0.791644  0.389747  1
  S  S68  1  0.666593  0.916672  0.389574  1
  S  S69  1  0.250190  0.041939  0.389578  1
  S  S70  1  0.333327  0.166684  0.389400  1
  S  S71  1  0.416657  0.291666  0.389171  1
  S  S72  1  0.499993  0.416645  0.389218  1
  S  S73  1  0.583333  0.541647  0.389416  1
  S  S74  1  0.666615  0.666642  0.389696  1
  S  S75  1  0.749650  0.791675  0.389629  1
  S  S76  1  0.832947  0.916882  0.389341  1
  S  S77  1  0.416697  0.041715  0.389464  1
  S  S78  1  0.499958  0.166650  0.389185  1
  S  S79  1  0.583333  0.291633  0.389084  1
  S  S80  1  0.666673  0.416645  0.389217  1
  S  S81  1  0.749981  0.541614  0.389570  1
  S  S82  1  0.833029  0.666488  0.389535  1
  S  S83  1  0.915485  0.791723  0.388725  1
  S  S84  1  -0.000650  0.917563  0.388718  1
  S  S85  1  0.583333  0.041641  0.389322  1
  S  S86  1  0.666708  0.166650  0.389185  1
  S  S87  1  0.750009  0.291666  0.389171  1
  S  S88  1  0.833309  0.416660  0.389406  1
  S  S89  1  0.916499  0.541385  0.389572  1
  S  S90  1  -0.000544  0.665735  0.388736  1
  S  S91  1  0.749970  0.041715  0.389464  1
  S  S92  1  0.833340  0.166684  0.389400  1
  S  S93  1  0.916660  0.291698  0.389324  1
  S  S94  1  -0.000022  0.416631  0.389474  1
  S  S95  1  0.916476  0.041939  0.389578  1
  S  S96  1  -0.000017  0.166706  0.389568  1
  S  S97  1  0.083333  0.791680  0.606997  1
  S  S98  1  0.166559  0.916589  0.610167  1
  S  S99  1  0.083333  0.541776  0.610918  1
  S  S100  1  0.166619  0.666780  0.610182  1
  S  S101  1  0.249836  0.791648  0.610170  1
  S  S102  1  0.333195  0.916635  0.610915  1
  S  S103  1  0.083333  0.291684  0.610967  1
  S  S104  1  0.166695  0.416574  0.611077  1
  S  S105  1  0.250053  0.541546  0.611180  1
  S  S106  1  0.333379  0.666605  0.611135  1
  S  S107  1  0.416699  0.791699  0.611220  1
  S  S108  1  0.500007  0.916785  0.611160  1
  S  S109  1  0.083333  0.041767  0.611130  1
  S  S110  1  0.166703  0.166825  0.611161  1
  S  S111  1  0.250073  0.291659  0.610924  1
  S  S112  1  0.333440  0.416497  0.611039  1
  S  S113  1  0.416794  0.541512  0.611173  1
  S  S114  1  0.500058  0.666567  0.611287  1
  S  S115  1  0.583333  0.791716  0.611360  1
  S  S116  1  0.666660  0.916785  0.611160  1
  S  S117  1  0.250073  0.041780  0.611179  1
  S  S118  1  0.333468  0.166809  0.611033  1
  S  S119  1  0.416757  0.291633  0.610796  1
  S  S120  1  0.500062  0.416530  0.610832  1
  S  S121  1  0.583333  0.541504  0.611017  1
  S  S122  1  0.666608  0.666567  0.611287  1
  S  S123  1  0.749968  0.791699  0.611220  1
  S  S124  1  0.833472  0.916635  0.610915  1
  S  S125  1  0.416750  0.041779  0.611071  1
  S  S126  1  0.500083  0.166743  0.610800  1
  S  S127  1  0.583333  0.291633  0.610706  1
  S  S128  1  0.666605  0.416530  0.610832  1
  S  S129  1  0.749873  0.541512  0.611173  1
  S  S130  1  0.833288  0.666605  0.611135  1
  S  S131  1  0.916831  0.791648  0.610170  1
  S  S132  1  0.000107  0.916589  0.610167  1
  S  S133  1  0.583333  0.041808  0.610917  1
  S  S134  1  0.666583  0.166743  0.610800  1
  S  S135  1  0.749910  0.291633  0.610796  1
  S  S136  1  0.833227  0.416497  0.611039  1
  S  S137  1  0.916614  0.541546  0.611180  1
  S  S138  1  0.000047  0.666780  0.610182  1
  S  S139  1  0.749916  0.041779  0.611071  1
  S  S140  1  0.833199  0.166809  0.611033  1
  S  S141  1  0.916593  0.291659  0.610924  1
  S  S142  1  -0.000028  0.416574  0.611077  1
  S  S143  1  0.916594  0.041780  0.611179  1
  S  S144  1  -0.000036  0.166825  0.611161  1
