# 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  0.750014  0.500000  1
  W  W2  1  0.083354  0.875021  0.500000  1
  W  W3  1  -0.000000  0.499832  0.500000  1
  W  W4  1  0.083344  0.624973  0.500000  1
  W  W5  1  0.166698  0.750007  0.500000  1
  W  W6  1  0.250173  0.875089  0.500000  1
  W  W7  1  0.000000  0.250006  0.500000  1
  W  W8  1  0.083250  0.374995  0.500000  1
  W  W9  1  0.166649  0.499981  0.500000  1
  W  W10  1  0.249795  0.625107  0.500000  1
  W  W11  1  0.333353  0.750030  0.500000  1
  W  W12  1  0.416626  0.875076  0.500000  1
  W  W13  1  0.000000  -0.000204  0.500000  1
  W  W14  1  0.083387  0.125055  0.500000  1
  W  W15  1  0.166653  0.249936  0.500000  1
  W  W16  1  0.250074  0.375019  0.500000  1
  W  W17  1  0.333366  0.499937  0.500000  1
  W  W18  1  0.416752  0.625014  0.500000  1
  W  W19  1  0.500000  0.749927  0.500000  1
  W  W20  1  0.583374  0.875076  0.500000  1
  W  W21  1  0.166695  0.000000  0.500000  1
  W  W22  1  0.249944  0.125050  0.500000  1
  W  W23  1  0.333324  0.249997  0.500000  1
  W  W24  1  0.416612  0.375044  0.500000  1
  W  W25  1  0.500000  0.500007  0.500000  1
  W  W26  1  0.583248  0.625014  0.500000  1
  W  W27  1  0.666647  0.750030  0.500000  1
  W  W28  1  0.749827  0.875089  0.500000  1
  W  W29  1  0.333378  -0.000062  0.500000  1
  W  W30  1  0.416736  0.125026  0.500000  1
  W  W31  1  0.500000  0.249942  0.500000  1
  W  W32  1  0.583388  0.375044  0.500000  1
  W  W33  1  0.666634  0.499937  0.500000  1
  W  W34  1  0.750205  0.625107  0.500000  1
  W  W35  1  0.833302  0.750007  0.500000  1
  W  W36  1  0.916646  0.875021  0.500000  1
  W  W37  1  0.500000  -0.000009  0.500000  1
  W  W38  1  0.583264  0.125026  0.500000  1
  W  W39  1  0.666676  0.249997  0.500000  1
  W  W40  1  0.749926  0.375019  0.500000  1
  W  W41  1  0.833351  0.499981  0.500000  1
  W  W42  1  0.916656  0.624973  0.500000  1
  W  W43  1  0.666622  -0.000062  0.500000  1
  W  W44  1  0.750056  0.125050  0.500000  1
  W  W45  1  0.833347  0.249936  0.500000  1
  W  W46  1  0.916750  0.374995  0.500000  1
  W  W47  1  0.833305  0.000000  0.500000  1
  W  W48  1  0.916613  0.125055  0.500000  1
  S  S49  1  0.083558  0.791776  0.389729  1
  S  S50  1  0.166729  0.916671  0.389570  1
  S  S51  1  0.083308  0.541616  0.389568  1
  S  S52  1  0.166535  0.666731  0.389468  1
  S  S53  1  0.250038  0.791709  0.389571  1
  S  S54  1  0.333378  0.916690  0.389429  1
  S  S55  1  0.083347  0.291663  0.389531  1
  S  S56  1  0.166653  0.416649  0.389551  1
  S  S57  1  0.250001  0.541683  0.389578  1
  S  S58  1  0.333319  0.666658  0.389580  1
  S  S59  1  0.416678  0.791688  0.389553  1
  S  S60  1  0.500000  0.916659  0.389517  1
  S  S61  1  0.083316  0.041657  0.389576  1
  S  S62  1  0.166662  0.166666  0.389463  1
  S  S63  1  0.249987  0.291660  0.389550  1
  S  S64  1  0.333336  0.416668  0.389463  1
  S  S65  1  0.416655  0.541672  0.389531  1
  S  S66  1  0.500000  0.666661  0.389456  1
  S  S67  1  0.583322  0.791688  0.389553  1
  S  S68  1  0.666622  0.916690  0.389429  1
  S  S69  1  0.250023  0.041664  0.389551  1
  S  S70  1  0.333343  0.166658  0.389549  1
  S  S71  1  0.416667  0.291677  0.389554  1
  S  S72  1  0.500000  0.416656  0.389540  1
  S  S73  1  0.583345  0.541672  0.389531  1
  S  S74  1  0.666681  0.666658  0.389580  1
  S  S75  1  0.749962  0.791709  0.389571  1
  S  S76  1  0.833271  0.916671  0.389570  1
  S  S77  1  0.416663  0.041675  0.389536  1
  S  S78  1  0.500000  0.166662  0.389465  1
  S  S79  1  0.583333  0.291677  0.389554  1
  S  S80  1  0.666664  0.416668  0.389463  1
  S  S81  1  0.749999  0.541683  0.389578  1
  S  S82  1  0.833465  0.666731  0.389468  1
  S  S83  1  0.916442  0.791776  0.389729  1
  S  S84  1  -0.000000  0.916533  0.389465  1
  S  S85  1  0.583337  0.041675  0.389536  1
  S  S86  1  0.666657  0.166658  0.389549  1
  S  S87  1  0.750013  0.291660  0.389550  1
  S  S88  1  0.833347  0.416649  0.389551  1
  S  S89  1  0.916692  0.541616  0.389568  1
  S  S90  1  -0.000000  0.666450  0.389745  1
  S  S91  1  0.749977  0.041664  0.389551  1
  S  S92  1  0.833338  0.166666  0.389463  1
  S  S93  1  0.916653  0.291663  0.389531  1
  S  S94  1  -0.000000  0.416620  0.389434  1
  S  S95  1  0.916684  0.041657  0.389576  1
  S  S96  1  0.000000  0.166655  0.389535  1
  S  S97  1  0.083558  0.791776  0.610271  1
  S  S98  1  0.166729  0.916671  0.610430  1
  S  S99  1  0.083308  0.541616  0.610432  1
  S  S100  1  0.166535  0.666731  0.610532  1
  S  S101  1  0.250038  0.791709  0.610429  1
  S  S102  1  0.333378  0.916690  0.610571  1
  S  S103  1  0.083347  0.291663  0.610469  1
  S  S104  1  0.166653  0.416649  0.610449  1
  S  S105  1  0.250001  0.541683  0.610422  1
  S  S106  1  0.333319  0.666658  0.610420  1
  S  S107  1  0.416678  0.791688  0.610447  1
  S  S108  1  0.500000  0.916659  0.610483  1
  S  S109  1  0.083316  0.041657  0.610424  1
  S  S110  1  0.166662  0.166666  0.610537  1
  S  S111  1  0.249987  0.291660  0.610450  1
  S  S112  1  0.333336  0.416668  0.610537  1
  S  S113  1  0.416655  0.541672  0.610469  1
  S  S114  1  0.500000  0.666661  0.610544  1
  S  S115  1  0.583322  0.791688  0.610447  1
  S  S116  1  0.666622  0.916690  0.610571  1
  S  S117  1  0.250023  0.041664  0.610449  1
  S  S118  1  0.333343  0.166658  0.610451  1
  S  S119  1  0.416667  0.291677  0.610446  1
  S  S120  1  0.500000  0.416656  0.610460  1
  S  S121  1  0.583345  0.541672  0.610469  1
  S  S122  1  0.666681  0.666658  0.610420  1
  S  S123  1  0.749962  0.791709  0.610429  1
  S  S124  1  0.833271  0.916671  0.610430  1
  S  S125  1  0.416663  0.041675  0.610464  1
  S  S126  1  0.500000  0.166662  0.610535  1
  S  S127  1  0.583333  0.291677  0.610446  1
  S  S128  1  0.666664  0.416668  0.610537  1
  S  S129  1  0.749999  0.541683  0.610422  1
  S  S130  1  0.833465  0.666731  0.610532  1
  S  S131  1  0.916442  0.791776  0.610271  1
  S  S132  1  -0.000000  0.916533  0.610535  1
  S  S133  1  0.583337  0.041675  0.610464  1
  S  S134  1  0.666657  0.166658  0.610451  1
  S  S135  1  0.750013  0.291660  0.610450  1
  S  S136  1  0.833347  0.416649  0.610449  1
  S  S137  1  0.916692  0.541616  0.610432  1
  S  S138  1  -0.000000  0.666450  0.610255  1
  S  S139  1  0.749977  0.041664  0.610449  1
  S  S140  1  0.833338  0.166666  0.610537  1
  S  S141  1  0.916653  0.291663  0.610469  1
  S  S142  1  0.000000  0.416620  0.610566  1
  S  S143  1  0.916684  0.041657  0.610424  1
  S  S144  1  0.000000  0.166655  0.610465  1
