# 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  -0.000901  0.749572  0.498254  1
  W  W2  1  0.083333  0.875950  0.498225  1
  W  W3  1  -0.000054  0.499936  0.500309  1
  W  W4  1  0.083333  0.624833  0.499574  1
  W  W5  1  0.167567  0.749572  0.498254  1
  W  W6  1  0.250188  0.875124  0.499545  1
  W  W7  1  -0.000017  0.250090  0.500264  1
  W  W8  1  0.083333  0.375015  0.500296  1
  W  W9  1  0.166721  0.499936  0.500309  1
  W  W10  1  0.250230  0.624824  0.500124  1
  W  W11  1  0.333626  0.749934  0.500130  1
  W  W12  1  0.416764  0.875029  0.500347  1
  W  W13  1  -0.000071  0.000318  0.500119  1
  W  W14  1  0.083333  0.125213  0.500417  1
  W  W15  1  0.166683  0.250090  0.500264  1
  W  W16  1  0.250034  0.375007  0.500261  1
  W  W17  1  0.333413  0.499894  0.500411  1
  W  W18  1  0.416811  0.624910  0.500473  1
  W  W19  1  0.500086  0.749989  0.500611  1
  W  W20  1  0.583333  0.875029  0.500541  1
  W  W21  1  0.166738  0.000318  0.500119  1
  W  W22  1  0.250073  0.125170  0.500408  1
  W  W23  1  0.333359  0.250063  0.500118  1
  W  W24  1  0.416715  0.374958  0.500088  1
  W  W25  1  0.500028  0.499937  0.500252  1
  W  W26  1  0.583333  0.624927  0.500520  1
  W  W27  1  0.666580  0.749989  0.500611  1
  W  W28  1  0.749902  0.875029  0.500347  1
  W  W29  1  0.333387  0.000132  0.500298  1
  W  W30  1  0.416689  0.125073  0.500191  1
  W  W31  1  0.500012  0.250017  0.499915  1
  W  W32  1  0.583333  0.374947  0.499958  1
  W  W33  1  0.666639  0.499937  0.500252  1
  W  W34  1  0.749856  0.624910  0.500473  1
  W  W35  1  0.833041  0.749934  0.500130  1
  W  W36  1  0.916478  0.875124  0.499545  1
  W  W37  1  0.500029  0.000066  0.500292  1
  W  W38  1  0.583333  0.125058  0.500001  1
  W  W39  1  0.666655  0.250017  0.499915  1
  W  W40  1  0.749951  0.374958  0.500088  1
  W  W41  1  0.833253  0.499894  0.500411  1
  W  W42  1  0.916437  0.624824  0.500124  1
  W  W43  1  0.666638  0.000066  0.500292  1
  W  W44  1  0.749978  0.125073  0.500191  1
  W  W45  1  0.833307  0.250063  0.500118  1
  W  W46  1  0.916632  0.375007  0.500261  1
  W  W47  1  0.833280  0.000132  0.500298  1
  W  W48  1  0.916594  0.125170  0.500408  1
  Se  Se49  1  0.083333  0.791653  0.374866  1
  S  S50  1  0.167297  0.917519  0.388713  1
  S  S51  1  0.083333  0.541318  0.389398  1
  S  S52  1  0.167181  0.665768  0.388729  1
  S  S53  1  0.251149  0.791709  0.388696  1
  S  S54  1  0.333699  0.916843  0.389376  1
  S  S55  1  0.083333  0.291698  0.389530  1
  S  S56  1  0.166680  0.416605  0.389588  1
  S  S57  1  0.250181  0.541394  0.389598  1
  S  S58  1  0.333671  0.666474  0.389534  1
  S  S59  1  0.417039  0.791628  0.389648  1
  S  S60  1  0.500101  0.916650  0.389702  1
  S  S61  1  0.083333  0.042014  0.389544  1
  S  S62  1  0.166686  0.166740  0.389661  1
  S  S63  1  0.249989  0.291691  0.389457  1
  S  S64  1  0.333349  0.416637  0.389539  1
  S  S65  1  0.416715  0.541602  0.389679  1
  S  S66  1  0.500092  0.666626  0.389826  1
  S  S67  1  0.583333  0.791627  0.389883  1
  S  S68  1  0.666566  0.916650  0.389702  1
  S  S69  1  0.250163  0.041943  0.389600  1
  S  S70  1  0.333321  0.166693  0.389515  1
  S  S71  1  0.416634  0.291655  0.389265  1
  S  S72  1  0.499990  0.416653  0.389339  1
  S  S73  1  0.583333  0.541650  0.389607  1
  S  S74  1  0.666575  0.666626  0.389826  1
  S  S75  1  0.749628  0.791628  0.389648  1
  S  S76  1  0.832968  0.916843  0.389376  1
  S  S77  1  0.416721  0.041697  0.389570  1
  S  S78  1  0.499956  0.166622  0.389279  1
  S  S79  1  0.583333  0.291626  0.389137  1
  S  S80  1  0.666677  0.416653  0.389339  1
  S  S81  1  0.749952  0.541602  0.389679  1
  S  S82  1  0.832996  0.666474  0.389534  1
  S  S83  1  0.915518  0.791709  0.388696  1
  S  S84  1  -0.000631  0.917519  0.388713  1
  S  S85  1  0.583333  0.041611  0.389463  1
  S  S86  1  0.666711  0.166622  0.389279  1
  S  S87  1  0.750033  0.291655  0.389265  1
  S  S88  1  0.833318  0.416637  0.389539  1
  S  S89  1  0.916485  0.541394  0.389598  1
  S  S90  1  -0.000514  0.665768  0.388729  1
  S  S91  1  0.749946  0.041697  0.389570  1
  S  S92  1  0.833346  0.166693  0.389515  1
  S  S93  1  0.916678  0.291691  0.389457  1
  S  S94  1  -0.000013  0.416605  0.389588  1
  S  S95  1  0.916503  0.041943  0.389600  1
  S  S96  1  -0.000020  0.166740  0.389661  1
  S  S97  1  0.083333  0.791670  0.606605  1
  S  S98  1  0.166555  0.916572  0.610056  1
  S  S99  1  0.083333  0.541801  0.610795  1
  S  S100  1  0.166628  0.666788  0.610089  1
  S  S101  1  0.249825  0.791632  0.610067  1
  S  S102  1  0.333168  0.916603  0.610775  1
  S  S103  1  0.083333  0.291690  0.610999  1
  S  S104  1  0.166691  0.416616  0.611025  1
  S  S105  1  0.250031  0.541589  0.611051  1
  S  S106  1  0.333358  0.666620  0.610985  1
  S  S107  1  0.416648  0.791674  0.611129  1
  S  S108  1  0.499961  0.916742  0.611126  1
  S  S109  1  0.083333  0.041741  0.610973  1
  S  S110  1  0.166702  0.166800  0.611119  1
  S  S111  1  0.250074  0.291657  0.610935  1
  S  S112  1  0.333438  0.416505  0.611006  1
  S  S113  1  0.416762  0.541512  0.611129  1
  S  S114  1  0.500031  0.666572  0.611298  1
  S  S115  1  0.583333  0.791678  0.611385  1
  S  S116  1  0.666706  0.916742  0.611126  1
  S  S117  1  0.250038  0.041742  0.611042  1
  S  S118  1  0.333452  0.166789  0.610996  1
  S  S119  1  0.416761  0.291612  0.610754  1
  S  S120  1  0.500065  0.416504  0.610803  1
  S  S121  1  0.583333  0.541488  0.611066  1
  S  S122  1  0.666635  0.666572  0.611298  1
  S  S123  1  0.750019  0.791674  0.611129  1
  S  S124  1  0.833499  0.916603  0.610775  1
  S  S125  1  0.416698  0.041747  0.610990  1
  S  S126  1  0.500072  0.166733  0.610741  1
  S  S127  1  0.583333  0.291602  0.610634  1
  S  S128  1  0.666601  0.416504  0.610803  1
  S  S129  1  0.749904  0.541512  0.611129  1
  S  S130  1  0.833309  0.666620  0.610985  1
  S  S131  1  0.916842  0.791632  0.610067  1
  S  S132  1  0.000112  0.916572  0.610056  1
  S  S133  1  0.583333  0.041789  0.610901  1
  S  S134  1  0.666595  0.166733  0.610741  1
  S  S135  1  0.749905  0.291612  0.610755  1
  S  S136  1  0.833229  0.416505  0.611006  1
  S  S137  1  0.916635  0.541589  0.611051  1
  S  S138  1  0.000039  0.666788  0.610089  1
  S  S139  1  0.749968  0.041747  0.610990  1
  S  S140  1  0.833215  0.166789  0.610996  1
  S  S141  1  0.916593  0.291657  0.610935  1
  S  S142  1  -0.000024  0.416616  0.611025  1
  S  S143  1  0.916628  0.041742  0.611042  1
  S  S144  1  -0.000035  0.166800  0.611119  1
