# 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  -0.000884  0.749554  0.498254  1
  W  W2  1  0.083333  0.875917  0.498223  1
  W  W3  1  -0.000034  0.499891  0.500279  1
  W  W4  1  0.083333  0.624818  0.499447  1
  W  W5  1  0.167551  0.749554  0.498254  1
  W  W6  1  0.250167  0.875108  0.499417  1
  W  W7  1  -0.000015  0.250052  0.500304  1
  W  W8  1  0.083333  0.374975  0.500330  1
  W  W9  1  0.166701  0.499891  0.500279  1
  W  W10  1  0.250212  0.624757  0.500082  1
  W  W11  1  0.333646  0.749944  0.500084  1
  W  W12  1  0.416766  0.875050  0.500338  1
  W  W13  1  -0.000116  0.000305  0.500076  1
  W  W14  1  0.083333  0.125139  0.500410  1
  W  W15  1  0.166682  0.250052  0.500304  1
  W  W16  1  0.250039  0.374969  0.500287  1
  W  W17  1  0.333422  0.499877  0.500410  1
  W  W18  1  0.416765  0.624909  0.500468  1
  W  W19  1  0.500090  0.749974  0.500660  1
  W  W20  1  0.583333  0.875031  0.500624  1
  W  W21  1  0.166783  0.000305  0.500076  1
  W  W22  1  0.250061  0.125135  0.500412  1
  W  W23  1  0.333369  0.250030  0.500140  1
  W  W24  1  0.416702  0.374949  0.500090  1
  W  W25  1  0.500032  0.499922  0.500265  1
  W  W26  1  0.583333  0.624928  0.500574  1
  W  W27  1  0.666576  0.749974  0.500660  1
  W  W28  1  0.749900  0.875050  0.500338  1
  W  W29  1  0.333420  0.000107  0.500273  1
  W  W30  1  0.416699  0.125063  0.500215  1
  W  W31  1  0.500015  0.250001  0.499900  1
  W  W32  1  0.583333  0.374950  0.499928  1
  W  W33  1  0.666635  0.499922  0.500265  1
  W  W34  1  0.749902  0.624909  0.500468  1
  W  W35  1  0.833021  0.749944  0.500084  1
  W  W36  1  0.916500  0.875108  0.499417  1
  W  W37  1  0.500030  0.000062  0.500351  1
  W  W38  1  0.583333  0.125038  0.500024  1
  W  W39  1  0.666652  0.250001  0.499900  1
  W  W40  1  0.749964  0.374949  0.500090  1
  W  W41  1  0.833245  0.499877  0.500410  1
  W  W42  1  0.916455  0.624757  0.500082  1
  W  W43  1  0.666636  0.000062  0.500351  1
  W  W44  1  0.749968  0.125063  0.500215  1
  W  W45  1  0.833298  0.250030  0.500140  1
  W  W46  1  0.916627  0.374969  0.500287  1
  W  W47  1  0.833246  0.000107  0.500273  1
  W  W48  1  0.916606  0.125135  0.500412  1
  Se  Se49  1  0.083333  0.791661  0.375271  1
  S  S50  1  0.167302  0.917551  0.388606  1
  S  S51  1  0.083333  0.541266  0.389281  1
  S  S52  1  0.167200  0.665751  0.388634  1
  S  S53  1  0.251161  0.791720  0.388610  1
  S  S54  1  0.333742  0.916883  0.389275  1
  S  S55  1  0.083333  0.291685  0.389536  1
  S  S56  1  0.166683  0.416577  0.389558  1
  S  S57  1  0.250177  0.541362  0.389537  1
  S  S58  1  0.333652  0.666483  0.389475  1
  S  S59  1  0.417079  0.791668  0.389630  1
  S  S60  1  0.500141  0.916682  0.389698  1
  S  S61  1  0.083333  0.042000  0.389463  1
  S  S62  1  0.166691  0.166735  0.389645  1
  S  S63  1  0.249982  0.291689  0.389463  1
  S  S64  1  0.333336  0.416644  0.389500  1
  S  S65  1  0.416707  0.541611  0.389645  1
  S  S66  1  0.500101  0.666648  0.389839  1
  S  S67  1  0.583333  0.791666  0.389919  1
  S  S68  1  0.666525  0.916682  0.389698  1
  S  S69  1  0.250201  0.041961  0.389537  1
  S  S70  1  0.333328  0.166691  0.389494  1
  S  S71  1  0.416625  0.291671  0.389238  1
  S  S72  1  0.499977  0.416683  0.389300  1
  S  S73  1  0.583333  0.541688  0.389594  1
  S  S74  1  0.666566  0.666648  0.389839  1
  S  S75  1  0.749588  0.791668  0.389630  1
  S  S76  1  0.832924  0.916883  0.389275  1
  S  S77  1  0.416754  0.041724  0.389537  1
  S  S78  1  0.499957  0.166625  0.389252  1
  S  S79  1  0.583333  0.291646  0.389095  1
  S  S80  1  0.666690  0.416683  0.389300  1
  S  S81  1  0.749960  0.541611  0.389645  1
  S  S82  1  0.833014  0.666483  0.389475  1
  S  S83  1  0.915506  0.791720  0.388610  1
  S  S84  1  -0.000635  0.917551  0.388606  1
  S  S85  1  0.583333  0.041620  0.389455  1
  S  S86  1  0.666710  0.166625  0.389252  1
  S  S87  1  0.750042  0.291671  0.389238  1
  S  S88  1  0.833331  0.416644  0.389500  1
  S  S89  1  0.916489  0.541362  0.389537  1
  S  S90  1  -0.000533  0.665751  0.388634  1
  S  S91  1  0.749912  0.041724  0.389537  1
  S  S92  1  0.833338  0.166691  0.389494  1
  S  S93  1  0.916684  0.291689  0.389463  1
  S  S94  1  -0.000016  0.416577  0.389559  1
  S  S95  1  0.916466  0.041961  0.389537  1
  S  S96  1  -0.000025  0.166735  0.389645  1
  S  S97  1  0.083333  0.791686  0.606796  1
  S  S98  1  0.166556  0.916574  0.610016  1
  S  S99  1  0.083333  0.541811  0.610784  1
  S  S100  1  0.166611  0.666793  0.610047  1
  S  S101  1  0.249813  0.791652  0.610020  1
  S  S102  1  0.333145  0.916618  0.610770  1
  S  S103  1  0.083333  0.291682  0.611067  1
  S  S104  1  0.166691  0.416620  0.611077  1
  S  S105  1  0.250013  0.541584  0.611067  1
  S  S106  1  0.333319  0.666637  0.610988  1
  S  S107  1  0.416618  0.791711  0.611147  1
  S  S108  1  0.499949  0.916769  0.611226  1
  S  S109  1  0.083333  0.041712  0.610990  1
  S  S110  1  0.166695  0.166780  0.611172  1
  S  S111  1  0.250079  0.291655  0.610987  1
  S  S112  1  0.333442  0.416518  0.611057  1
  S  S113  1  0.416755  0.541531  0.611172  1
  S  S114  1  0.500007  0.666576  0.611367  1
  S  S115  1  0.583333  0.791703  0.611484  1
  S  S116  1  0.666718  0.916769  0.611226  1
  S  S117  1  0.250050  0.041730  0.611069  1
  S  S118  1  0.333449  0.166790  0.611051  1
  S  S119  1  0.416772  0.291630  0.610782  1
  S  S120  1  0.500067  0.416520  0.610827  1
  S  S121  1  0.583333  0.541492  0.611128  1
  S  S122  1  0.666660  0.666576  0.611367  1
  S  S123  1  0.750049  0.791711  0.611147  1
  S  S124  1  0.833521  0.916618  0.610770  1
  S  S125  1  0.416692  0.041767  0.611066  1
  S  S126  1  0.500079  0.166762  0.610783  1
  S  S127  1  0.583333  0.291636  0.610634  1
  S  S128  1  0.666600  0.416520  0.610827  1
  S  S129  1  0.749912  0.541531  0.611172  1
  S  S130  1  0.833347  0.666637  0.610988  1
  S  S131  1  0.916854  0.791652  0.610020  1
  S  S132  1  0.000111  0.916574  0.610016  1
  S  S133  1  0.583333  0.041821  0.611001  1
  S  S134  1  0.666588  0.166762  0.610783  1
  S  S135  1  0.749894  0.291630  0.610782  1
  S  S136  1  0.833225  0.416518  0.611057  1
  S  S137  1  0.916653  0.541584  0.611067  1
  S  S138  1  0.000055  0.666793  0.610047  1
  S  S139  1  0.749975  0.041767  0.611066  1
  S  S140  1  0.833217  0.166790  0.611051  1
  S  S141  1  0.916588  0.291655  0.610987  1
  S  S142  1  -0.000025  0.416620  0.611077  1
  S  S143  1  0.916616  0.041730  0.611069  1
  S  S144  1  -0.000028  0.166780  0.611172  1
