# generated using pymatgen
data_MoW47S96
_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   MoW47S96
_chemical_formula_sum   'Mo1 W47 S96'
_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
  Mo  Mo1  1  0.000000  0.750022  0.500000  1
  W  W2  1  0.082773  0.875387  0.500000  1
  W  W3  1  0.000000  0.499189  0.500000  1
  W  W4  1  0.084006  0.625226  0.500000  1
  W  W5  1  0.166771  0.749398  0.500000  1
  W  W6  1  0.250827  0.875408  0.500000  1
  W  W7  1  -0.000000  0.249979  0.500000  1
  W  W8  1  0.082695  0.375248  0.500000  1
  W  W9  1  0.166614  0.499951  0.500000  1
  W  W10  1  0.249170  0.625423  0.500000  1
  W  W11  1  0.333373  0.750066  0.500000  1
  W  W12  1  0.416091  0.875370  0.500000  1
  W  W13  1  0.000000  -0.000831  0.500000  1
  W  W14  1  0.083959  0.125307  0.500000  1
  W  W15  1  0.166675  0.249339  0.500000  1
  W  W16  1  0.250638  0.375307  0.500000  1
  W  W17  1  0.333343  0.499389  0.500000  1
  W  W18  1  0.417308  0.625311  0.500000  1
  W  W19  1  0.500000  0.749371  0.500000  1
  W  W20  1  0.583909  0.875370  0.500000  1
  W  W21  1  0.166740  -0.000011  0.500000  1
  W  W22  1  0.249371  0.125322  0.500000  1
  W  W23  1  0.333322  0.249995  0.500000  1
  W  W24  1  0.416010  0.375321  0.500000  1
  W  W25  1  0.500000  0.500024  0.500000  1
  W  W26  1  0.582692  0.625311  0.500000  1
  W  W27  1  0.666627  0.750066  0.500000  1
  W  W28  1  0.749173  0.875408  0.500000  1
  W  W29  1  0.333396  -0.000605  0.500000  1
  W  W30  1  0.417314  0.125339  0.500000  1
  W  W31  1  0.500000  0.249371  0.500000  1
  W  W32  1  0.583990  0.375321  0.500000  1
  W  W33  1  0.666657  0.499389  0.500000  1
  W  W34  1  0.750830  0.625423  0.500000  1
  W  W35  1  0.833229  0.749398  0.500000  1
  W  W36  1  0.917227  0.875387  0.500000  1
  W  W37  1  0.500000  -0.000006  0.500000  1
  W  W38  1  0.582686  0.125339  0.500000  1
  W  W39  1  0.666678  0.249995  0.500000  1
  W  W40  1  0.749362  0.375307  0.500000  1
  W  W41  1  0.833386  0.499951  0.500000  1
  W  W42  1  0.915994  0.625226  0.500000  1
  W  W43  1  0.666604  -0.000605  0.500000  1
  W  W44  1  0.750629  0.125322  0.500000  1
  W  W45  1  0.833325  0.249339  0.500000  1
  W  W46  1  0.917305  0.375248  0.500000  1
  W  W47  1  0.833260  -0.000011  0.500000  1
  W  W48  1  0.916041  0.125307  0.500000  1
  S  S49  1  0.083661  0.791836  0.390045  1
  S  S50  1  0.166816  0.916578  0.389881  1
  S  S51  1  0.083175  0.541600  0.389872  1
  S  S52  1  0.166539  0.666739  0.389040  1
  S  S53  1  0.249994  0.791812  0.389876  1
  S  S54  1  0.333451  0.916734  0.389057  1
  S  S55  1  0.083443  0.291670  0.389840  1
  S  S56  1  0.166659  0.416525  0.389849  1
  S  S57  1  0.250057  0.541766  0.389920  1
  S  S58  1  0.333279  0.666571  0.389920  1
  S  S59  1  0.416807  0.791749  0.389851  1
  S  S60  1  0.500000  0.916592  0.389798  1
  S  S61  1  0.083204  0.041658  0.389909  1
  S  S62  1  0.166661  0.166640  0.389109  1
  S  S63  1  0.249888  0.291712  0.389862  1
  S  S64  1  0.333320  0.416685  0.389115  1
  S  S65  1  0.416559  0.541726  0.389843  1
  S  S66  1  0.500000  0.666672  0.389106  1
  S  S67  1  0.583193  0.791749  0.389851  1
  S  S68  1  0.666549  0.916734  0.389057  1
  S  S69  1  0.250142  0.041726  0.389844  1
  S  S70  1  0.333332  0.166557  0.389861  1
  S  S71  1  0.416769  0.291719  0.389863  1
  S  S72  1  0.500000  0.416570  0.389873  1
  S  S73  1  0.583441  0.541726  0.389843  1
  S  S74  1  0.666721  0.666571  0.389920  1
  S  S75  1  0.750006  0.791812  0.389876  1
  S  S76  1  0.833184  0.916578  0.389881  1
  S  S77  1  0.416598  0.041740  0.389841  1
  S  S78  1  0.500000  0.166679  0.389102  1
  S  S79  1  0.583231  0.291719  0.389863  1
  S  S80  1  0.666680  0.416685  0.389115  1
  S  S81  1  0.749943  0.541766  0.389920  1
  S  S82  1  0.833461  0.666739  0.389040  1
  S  S83  1  0.916339  0.791836  0.390045  1
  S  S84  1  -0.000000  0.916534  0.389039  1
  S  S85  1  0.583402  0.041740  0.389841  1
  S  S86  1  0.666668  0.166557  0.389861  1
  S  S87  1  0.750112  0.291712  0.389862  1
  S  S88  1  0.833341  0.416525  0.389849  1
  S  S89  1  0.916825  0.541600  0.389872  1
  S  S90  1  0.000000  0.666346  0.390070  1
  S  S91  1  0.749858  0.041726  0.389844  1
  S  S92  1  0.833339  0.166640  0.389109  1
  S  S93  1  0.916557  0.291670  0.389840  1
  S  S94  1  -0.000000  0.416542  0.389066  1
  S  S95  1  0.916796  0.041658  0.389909  1
  S  S96  1  -0.000000  0.166544  0.389851  1
  S  S97  1  0.083661  0.791836  0.609955  1
  S  S98  1  0.166816  0.916578  0.610119  1
  S  S99  1  0.083175  0.541600  0.610128  1
  S  S100  1  0.166539  0.666739  0.610960  1
  S  S101  1  0.249994  0.791812  0.610124  1
  S  S102  1  0.333451  0.916734  0.610943  1
  S  S103  1  0.083443  0.291670  0.610160  1
  S  S104  1  0.166659  0.416525  0.610151  1
  S  S105  1  0.250057  0.541766  0.610080  1
  S  S106  1  0.333279  0.666571  0.610080  1
  S  S107  1  0.416807  0.791749  0.610149  1
  S  S108  1  0.500000  0.916592  0.610202  1
  S  S109  1  0.083204  0.041658  0.610091  1
  S  S110  1  0.166661  0.166640  0.610891  1
  S  S111  1  0.249888  0.291712  0.610138  1
  S  S112  1  0.333320  0.416685  0.610885  1
  S  S113  1  0.416559  0.541726  0.610157  1
  S  S114  1  0.500000  0.666672  0.610894  1
  S  S115  1  0.583193  0.791749  0.610149  1
  S  S116  1  0.666549  0.916734  0.610943  1
  S  S117  1  0.250142  0.041726  0.610155  1
  S  S118  1  0.333332  0.166557  0.610139  1
  S  S119  1  0.416769  0.291719  0.610137  1
  S  S120  1  0.500000  0.416570  0.610127  1
  S  S121  1  0.583441  0.541726  0.610157  1
  S  S122  1  0.666721  0.666571  0.610080  1
  S  S123  1  0.750006  0.791812  0.610124  1
  S  S124  1  0.833184  0.916578  0.610119  1
  S  S125  1  0.416598  0.041740  0.610159  1
  S  S126  1  0.500000  0.166679  0.610898  1
  S  S127  1  0.583231  0.291719  0.610137  1
  S  S128  1  0.666680  0.416685  0.610885  1
  S  S129  1  0.749943  0.541766  0.610080  1
  S  S130  1  0.833461  0.666739  0.610960  1
  S  S131  1  0.916339  0.791836  0.609955  1
  S  S132  1  0.000000  0.916534  0.610961  1
  S  S133  1  0.583402  0.041740  0.610159  1
  S  S134  1  0.666668  0.166557  0.610139  1
  S  S135  1  0.750112  0.291712  0.610138  1
  S  S136  1  0.833341  0.416525  0.610151  1
  S  S137  1  0.916825  0.541600  0.610128  1
  S  S138  1  -0.000000  0.666346  0.609930  1
  S  S139  1  0.749858  0.041726  0.610156  1
  S  S140  1  0.833339  0.166640  0.610891  1
  S  S141  1  0.916557  0.291670  0.610160  1
  S  S142  1  -0.000000  0.416542  0.610933  1
  S  S143  1  0.916796  0.041658  0.610091  1
  S  S144  1  -0.000000  0.166544  0.610149  1
