# 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  -0.000911  0.749552  0.498034  1
  W  W2  1  0.083333  0.875940  0.498027  1
  W  W3  1  -0.000041  0.499893  0.500171  1
  W  W4  1  0.083333  0.624826  0.499313  1
  W  W5  1  0.167577  0.749552  0.498034  1
  W  W6  1  0.250167  0.875099  0.499341  1
  W  W7  1  -0.000007  0.250054  0.500456  1
  W  W8  1  0.083333  0.374975  0.500393  1
  W  W9  1  0.166708  0.499893  0.500171  1
  W  W10  1  0.250222  0.624764  0.499977  1
  W  W11  1  0.333670  0.749956  0.500062  1
  W  W12  1  0.416785  0.875029  0.500356  1
  W  W13  1  -0.000123  0.000303  0.499948  1
  W  W14  1  0.083333  0.125160  0.500338  1
  W  W15  1  0.166673  0.250054  0.500456  1
  W  W16  1  0.250014  0.374969  0.500346  1
  W  W17  1  0.333415  0.499881  0.500332  1
  W  W18  1  0.416791  0.624916  0.500480  1
  W  W19  1  0.500090  0.749982  0.500703  1
  W  W20  1  0.583334  0.875024  0.500695  1
  W  W21  1  0.166790  0.000303  0.499948  1
  W  W22  1  0.250058  0.125133  0.500325  1
  W  W23  1  0.333353  0.250034  0.500261  1
  W  W24  1  0.416700  0.374957  0.500178  1
  W  W25  1  0.500031  0.499938  0.500402  1
  W  W26  1  0.583333  0.624945  0.500703  1
  W  W27  1  0.666577  0.749982  0.500703  1
  W  W28  1  0.749881  0.875029  0.500356  1
  W  W29  1  0.333415  0.000102  0.500185  1
  W  W30  1  0.416694  0.125046  0.500228  1
  W  W31  1  0.500017  0.249993  0.500007  1
  W  W32  1  0.583333  0.374960  0.500055  1
  W  W33  1  0.666635  0.499938  0.500403  1
  W  W34  1  0.749876  0.624915  0.500479  1
  W  W35  1  0.832997  0.749956  0.500062  1
  W  W36  1  0.916499  0.875099  0.499341  1
  W  W37  1  0.500034  0.000038  0.500436  1
  W  W38  1  0.583333  0.125020  0.500193  1
  W  W39  1  0.666650  0.249993  0.500007  1
  W  W40  1  0.749967  0.374957  0.500178  1
  W  W41  1  0.833252  0.499880  0.500332  1
  W  W42  1  0.916444  0.624764  0.499977  1
  W  W43  1  0.666633  0.000039  0.500436  1
  W  W44  1  0.749973  0.125046  0.500228  1
  W  W45  1  0.833314  0.250034  0.500261  1
  W  W46  1  0.916653  0.374969  0.500346  1
  W  W47  1  0.833251  0.000102  0.500185  1
  W  W48  1  0.916609  0.125133  0.500325  1
  Se  Se49  1  0.083333  0.791684  0.375029  1
  S  S50  1  0.167354  0.917578  0.388420  1
  S  S51  1  0.083333  0.541267  0.389135  1
  S  S52  1  0.167228  0.665702  0.388423  1
  S  S53  1  0.251262  0.791725  0.388434  1
  S  S54  1  0.333777  0.916848  0.389207  1
  S  S55  1  0.083333  0.291658  0.389653  1
  S  S56  1  0.166670  0.416534  0.389514  1
  S  S57  1  0.250190  0.541363  0.389389  1
  S  S58  1  0.333731  0.666492  0.389427  1
  S  S59  1  0.417120  0.791665  0.389589  1
  S  S60  1  0.500167  0.916675  0.389727  1
  S  S61  1  0.083333  0.042043  0.389331  1
  S  S62  1  0.166689  0.166806  0.389599  1
  S  S63  1  0.249952  0.291667  0.389566  1
  S  S64  1  0.333327  0.416594  0.389487  1
  S  S65  1  0.416769  0.541616  0.389631  1
  S  S66  1  0.500153  0.666657  0.389877  1
  S  S67  1  0.583333  0.791671  0.389940  1
  S  S68  1  0.666499  0.916675  0.389727  1
  S  S69  1  0.250217  0.041966  0.389383  1
  S  S70  1  0.333355  0.166739  0.389473  1
  S  S71  1  0.416614  0.291665  0.389326  1
  S  S72  1  0.499987  0.416711  0.389388  1
  S  S73  1  0.583333  0.541706  0.389741  1
  S  S74  1  0.666513  0.666657  0.389877  1
  S  S75  1  0.749546  0.791665  0.389589  1
  S  S76  1  0.832889  0.916848  0.389207  1
  S  S77  1  0.416799  0.041697  0.389506  1
  S  S78  1  0.500006  0.166612  0.389316  1
  S  S79  1  0.583333  0.291660  0.389159  1
  S  S80  1  0.666680  0.416711  0.389388  1
  S  S81  1  0.749898  0.541614  0.389631  1
  S  S82  1  0.832936  0.666492  0.389426  1
  S  S83  1  0.915404  0.791725  0.388434  1
  S  S84  1  -0.000687  0.917578  0.388420  1
  S  S85  1  0.583333  0.041621  0.389574  1
  S  S86  1  0.666662  0.166612  0.389317  1
  S  S87  1  0.750053  0.291665  0.389326  1
  S  S88  1  0.833340  0.416594  0.389487  1
  S  S89  1  0.916477  0.541363  0.389389  1
  S  S90  1  -0.000561  0.665702  0.388423  1
  S  S91  1  0.749868  0.041698  0.389506  1
  S  S92  1  0.833312  0.166739  0.389473  1
  S  S93  1  0.916714  0.291667  0.389566  1
  S  S94  1  -0.000004  0.416534  0.389514  1
  S  S95  1  0.916450  0.041966  0.389383  1
  S  S96  1  -0.000022  0.166806  0.389599  1
  S  S97  1  0.083333  0.791678  0.606610  1
  S  S98  1  0.166528  0.916569  0.609928  1
  S  S99  1  0.083333  0.541810  0.610676  1
  S  S100  1  0.166612  0.666825  0.609923  1
  S  S101  1  0.249781  0.791640  0.609951  1
  S  S102  1  0.333135  0.916629  0.610732  1
  S  S103  1  0.083333  0.291706  0.611275  1
  S  S104  1  0.166677  0.416678  0.611114  1
  S  S105  1  0.250013  0.541587  0.610993  1
  S  S106  1  0.333307  0.666639  0.610968  1
  S  S107  1  0.416624  0.791708  0.611232  1
  S  S108  1  0.499933  0.916740  0.611329  1
  S  S109  1  0.083333  0.041708  0.610884  1
  S  S110  1  0.166695  0.166714  0.611197  1
  S  S111  1  0.250065  0.291679  0.611179  1
  S  S112  1  0.333406  0.416565  0.611094  1
  S  S113  1  0.416682  0.541553  0.611215  1
  S  S114  1  0.499978  0.666604  0.611463  1
  S  S115  1  0.583333  0.791685  0.611545  1
  S  S116  1  0.666734  0.916740  0.611329  1
  S  S117  1  0.250045  0.041731  0.610987  1
  S  S118  1  0.333406  0.166735  0.611082  1
  S  S119  1  0.416770  0.291634  0.610923  1
  S  S120  1  0.500055  0.416530  0.610991  1
  S  S121  1  0.583333  0.541520  0.611334  1
  S  S122  1  0.666689  0.666604  0.611463  1
  S  S123  1  0.750043  0.791708  0.611231  1
  S  S124  1  0.833532  0.916629  0.610732  1
  S  S125  1  0.416642  0.041737  0.611086  1
  S  S126  1  0.500025  0.166739  0.610923  1
  S  S127  1  0.583333  0.291623  0.610772  1
  S  S128  1  0.666612  0.416530  0.610992  1
  S  S129  1  0.749985  0.541553  0.611215  1
  S  S130  1  0.833360  0.666638  0.610967  1
  S  S131  1  0.916886  0.791640  0.609950  1
  S  S132  1  0.000139  0.916569  0.609928  1
  S  S133  1  0.583333  0.041776  0.611187  1
  S  S134  1  0.666642  0.166739  0.610923  1
  S  S135  1  0.749896  0.291634  0.610923  1
  S  S136  1  0.833261  0.416564  0.611094  1
  S  S137  1  0.916653  0.541588  0.610992  1
  S  S138  1  0.000054  0.666824  0.609922  1
  S  S139  1  0.750025  0.041737  0.611086  1
  S  S140  1  0.833260  0.166735  0.611082  1
  S  S141  1  0.916602  0.291679  0.611179  1
  S  S142  1  -0.000010  0.416677  0.611114  1
  S  S143  1  0.916621  0.041731  0.610987  1
  S  S144  1  -0.000028  0.166714  0.611197  1
