# 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  -0.000895  0.749550  0.498458  1
  W  W2  1  0.083333  0.875930  0.498435  1
  W  W3  1  -0.000038  0.499911  0.500262  1
  W  W4  1  0.083333  0.624811  0.499707  1
  W  W5  1  0.167562  0.749550  0.498458  1
  W  W6  1  0.250197  0.875110  0.499704  1
  W  W7  1  -0.000010  0.250060  0.500213  1
  W  W8  1  0.083333  0.374986  0.500240  1
  W  W9  1  0.166705  0.499911  0.500262  1
  W  W10  1  0.250234  0.624780  0.500208  1
  W  W11  1  0.333653  0.749925  0.500211  1
  W  W12  1  0.416767  0.875027  0.500298  1
  W  W13  1  -0.000086  0.000307  0.500214  1
  W  W14  1  0.083333  0.125167  0.500351  1
  W  W15  1  0.166677  0.250060  0.500213  1
  W  W16  1  0.250028  0.374983  0.500215  1
  W  W17  1  0.333419  0.499877  0.500341  1
  W  W18  1  0.416797  0.624906  0.500395  1
  W  W19  1  0.500098  0.749971  0.500508  1
  W  W20  1  0.583333  0.875022  0.500451  1
  W  W21  1  0.166753  0.000307  0.500214  1
  W  W22  1  0.250066  0.125135  0.500336  1
  W  W23  1  0.333356  0.250038  0.500097  1
  W  W24  1  0.416705  0.374956  0.500076  1
  W  W25  1  0.500029  0.499936  0.500206  1
  W  W26  1  0.583333  0.624930  0.500414  1
  W  W27  1  0.666569  0.749971  0.500508  1
  W  W28  1  0.749899  0.875027  0.500298  1
  W  W29  1  0.333409  0.000099  0.500263  1
  W  W30  1  0.416685  0.125045  0.500165  1
  W  W31  1  0.500006  0.249994  0.499938  1
  W  W32  1  0.583333  0.374955  0.499966  1
  W  W33  1  0.666638  0.499936  0.500206  1
  W  W34  1  0.749870  0.624906  0.500395  1
  W  W35  1  0.833014  0.749925  0.500211  1
  W  W36  1  0.916470  0.875110  0.499704  1
  W  W37  1  0.500031  0.000039  0.500255  1
  W  W38  1  0.583333  0.125024  0.500015  1
  W  W39  1  0.666660  0.249994  0.499938  1
  W  W40  1  0.749962  0.374956  0.500076  1
  W  W41  1  0.833248  0.499877  0.500341  1
  W  W42  1  0.916433  0.624780  0.500207  1
  W  W43  1  0.666636  0.000039  0.500255  1
  W  W44  1  0.749981  0.125045  0.500165  1
  W  W45  1  0.833310  0.250038  0.500097  1
  W  W46  1  0.916639  0.374983  0.500215  1
  W  W47  1  0.833257  0.000099  0.500263  1
  W  W48  1  0.916601  0.125135  0.500336  1
  Se  Se49  1  0.083333  0.791673  0.375326  1
  S  S50  1  0.167325  0.917517  0.388859  1
  S  S51  1  0.083333  0.541379  0.389380  1
  S  S52  1  0.167166  0.665757  0.388865  1
  S  S53  1  0.251149  0.791747  0.388864  1
  S  S54  1  0.333642  0.916822  0.389397  1
  S  S55  1  0.083333  0.291695  0.389467  1
  S  S56  1  0.166677  0.416615  0.389512  1
  S  S57  1  0.250167  0.541426  0.389551  1
  S  S58  1  0.333610  0.666517  0.389575  1
  S  S59  1  0.417002  0.791645  0.389616  1
  S  S60  1  0.500092  0.916667  0.389609  1
  S  S61  1  0.083333  0.041945  0.389569  1
  S  S62  1  0.166679  0.166739  0.389570  1
  S  S63  1  0.249987  0.291693  0.389420  1
  S  S64  1  0.333345  0.416639  0.389451  1
  S  S65  1  0.416712  0.541617  0.389574  1
  S  S66  1  0.500085  0.666642  0.389710  1
  S  S67  1  0.583333  0.791656  0.389749  1
  S  S68  1  0.666575  0.916667  0.389609  1
  S  S69  1  0.250142  0.041920  0.389558  1
  S  S70  1  0.333335  0.166699  0.389440  1
  S  S71  1  0.416636  0.291668  0.389266  1
  S  S72  1  0.499990  0.416672  0.389315  1
  S  S73  1  0.583333  0.541669  0.389517  1
  S  S74  1  0.666582  0.666642  0.389710  1
  S  S75  1  0.749665  0.791645  0.389616  1
  S  S76  1  0.833025  0.916822  0.389397  1
  S  S77  1  0.416722  0.041697  0.389496  1
  S  S78  1  0.499970  0.166631  0.389276  1
  S  S79  1  0.583333  0.291646  0.389175  1
  S  S80  1  0.666677  0.416672  0.389315  1
  S  S81  1  0.749955  0.541617  0.389574  1
  S  S82  1  0.833057  0.666517  0.389576  1
  S  S83  1  0.915518  0.791747  0.388864  1
  S  S84  1  -0.000658  0.917517  0.388859  1
  S  S85  1  0.583333  0.041622  0.389419  1
  S  S86  1  0.666696  0.166631  0.389276  1
  S  S87  1  0.750030  0.291668  0.389266  1
  S  S88  1  0.833321  0.416639  0.389451  1
  S  S89  1  0.916500  0.541426  0.389551  1
  S  S90  1  -0.000500  0.665757  0.388865  1
  S  S91  1  0.749944  0.041697  0.389496  1
  S  S92  1  0.833332  0.166699  0.389440  1
  S  S93  1  0.916680  0.291693  0.389420  1
  S  S94  1  -0.000011  0.416615  0.389512  1
  S  S95  1  0.916524  0.041920  0.389558  1
  S  S96  1  -0.000013  0.166739  0.389570  1
  S  S97  1  0.083333  0.791678  0.606905  1
  S  S98  1  0.166540  0.916614  0.610226  1
  S  S99  1  0.083333  0.541741  0.610859  1
  S  S100  1  0.166663  0.666787  0.610238  1
  S  S101  1  0.249858  0.791614  0.610226  1
  S  S102  1  0.333254  0.916648  0.610849  1
  S  S103  1  0.083333  0.291696  0.610969  1
  S  S104  1  0.166682  0.416617  0.610983  1
  S  S105  1  0.250030  0.541538  0.611048  1
  S  S106  1  0.333418  0.666596  0.611052  1
  S  S107  1  0.416718  0.791717  0.611118  1
  S  S108  1  0.499986  0.916746  0.611086  1
  S  S109  1  0.083333  0.041800  0.611054  1
  S  S110  1  0.166706  0.166792  0.611051  1
  S  S111  1  0.250060  0.291670  0.610912  1
  S  S112  1  0.333421  0.416534  0.610967  1
  S  S113  1  0.416754  0.541534  0.611063  1
  S  S114  1  0.500042  0.666595  0.611217  1
  S  S115  1  0.583333  0.791691  0.611291  1
  S  S116  1  0.666681  0.916746  0.611086  1
  S  S117  1  0.250098  0.041772  0.611045  1
  S  S118  1  0.333432  0.166781  0.610954  1
  S  S119  1  0.416742  0.291634  0.610753  1
  S  S120  1  0.500052  0.416552  0.610797  1
  S  S121  1  0.583333  0.541534  0.611011  1
  S  S122  1  0.666624  0.666595  0.611217  1
  S  S123  1  0.749949  0.791717  0.611118  1
  S  S124  1  0.833413  0.916648  0.610849  1
  S  S125  1  0.416705  0.041746  0.610966  1
  S  S126  1  0.500058  0.166727  0.610751  1
  S  S127  1  0.583333  0.291630  0.610639  1
  S  S128  1  0.666614  0.416552  0.610797  1
  S  S129  1  0.749913  0.541534  0.611063  1
  S  S130  1  0.833248  0.666596  0.611053  1
  S  S131  1  0.916809  0.791614  0.610226  1
  S  S132  1  0.000126  0.916614  0.610226  1
  S  S133  1  0.583333  0.041770  0.610908  1
  S  S134  1  0.666609  0.166727  0.610751  1
  S  S135  1  0.749925  0.291634  0.610753  1
  S  S136  1  0.833246  0.416534  0.610968  1
  S  S137  1  0.916637  0.541538  0.611048  1
  S  S138  1  0.000004  0.666787  0.610238  1
  S  S139  1  0.749962  0.041746  0.610966  1
  S  S140  1  0.833234  0.166781  0.610955  1
  S  S141  1  0.916607  0.291670  0.610912  1
  S  S142  1  -0.000016  0.416617  0.610983  1
  S  S143  1  0.916569  0.041772  0.611045  1
  S  S144  1  -0.000039  0.166792  0.611051  1
