# 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  0.750019  0.500000  1
  W  W2  1  0.082520  0.875493  0.500000  1
  W  W3  1  0.000000  0.498870  0.500000  1
  W  W4  1  0.084237  0.625359  0.500000  1
  W  W5  1  0.166749  0.749154  0.500000  1
  W  W6  1  0.251128  0.875552  0.500000  1
  W  W7  1  0.000000  0.249963  0.500000  1
  W  W8  1  0.082396  0.375416  0.500000  1
  W  W9  1  0.166600  0.499970  0.500000  1
  W  W10  1  0.248916  0.625553  0.500000  1
  W  W11  1  0.333334  0.750065  0.500000  1
  W  W12  1  0.415786  0.875528  0.500000  1
  W  W13  1  0.000000  -0.001088  0.500000  1
  W  W14  1  0.084298  0.125449  0.500000  1
  W  W15  1  0.166705  0.249004  0.500000  1
  W  W16  1  0.250952  0.375483  0.500000  1
  W  W17  1  0.333332  0.499055  0.500000  1
  W  W18  1  0.417613  0.625486  0.500000  1
  W  W19  1  0.500000  0.749071  0.500000  1
  W  W20  1  0.584214  0.875528  0.500000  1
  W  W21  1  0.166732  -0.000036  0.500000  1
  W  W22  1  0.249052  0.125476  0.500000  1
  W  W23  1  0.333326  0.249996  0.500000  1
  W  W24  1  0.415652  0.375461  0.500000  1
  W  W25  1  0.500000  0.500049  0.500000  1
  W  W26  1  0.582387  0.625486  0.500000  1
  W  W27  1  0.666666  0.750065  0.500000  1
  W  W28  1  0.748872  0.875552  0.500000  1
  W  W29  1  0.333366  -0.000906  0.500000  1
  W  W30  1  0.417637  0.125538  0.500000  1
  W  W31  1  0.500000  0.249026  0.500000  1
  W  W32  1  0.584348  0.375461  0.500000  1
  W  W33  1  0.666668  0.499055  0.500000  1
  W  W34  1  0.751085  0.625553  0.500000  1
  W  W35  1  0.833251  0.749154  0.500000  1
  W  W36  1  0.917480  0.875493  0.500000  1
  W  W37  1  0.500000  -0.000012  0.500000  1
  W  W38  1  0.582363  0.125538  0.500000  1
  W  W39  1  0.666674  0.249996  0.500000  1
  W  W40  1  0.749048  0.375483  0.500000  1
  W  W41  1  0.833400  0.499970  0.500000  1
  W  W42  1  0.915763  0.625359  0.500000  1
  W  W43  1  0.666634  -0.000906  0.500000  1
  W  W44  1  0.750948  0.125476  0.500000  1
  W  W45  1  0.833295  0.249004  0.500000  1
  W  W46  1  0.917604  0.375416  0.500000  1
  W  W47  1  0.833268  -0.000036  0.500000  1
  W  W48  1  0.915702  0.125449  0.500000  1
  S  S49  1  0.083741  0.791874  0.389637  1
  S  S50  1  0.166808  0.916511  0.389602  1
  S  S51  1  0.083115  0.541639  0.389600  1
  S  S52  1  0.166510  0.666750  0.388545  1
  S  S53  1  0.249919  0.791834  0.389595  1
  S  S54  1  0.333468  0.916746  0.388432  1
  S  S55  1  0.083511  0.291692  0.389590  1
  S  S56  1  0.166647  0.416490  0.389567  1
  S  S57  1  0.250122  0.541782  0.389625  1
  S  S58  1  0.333283  0.666519  0.389618  1
  S  S59  1  0.416836  0.791781  0.389592  1
  S  S60  1  0.500000  0.916534  0.389523  1
  S  S61  1  0.083161  0.041686  0.389613  1
  S  S62  1  0.166659  0.166635  0.388463  1
  S  S63  1  0.249844  0.291741  0.389589  1
  S  S64  1  0.333320  0.416686  0.388462  1
  S  S65  1  0.416489  0.541768  0.389591  1
  S  S66  1  0.500000  0.666677  0.388492  1
  S  S67  1  0.583165  0.791781  0.389592  1
  S  S68  1  0.666532  0.916746  0.388432  1
  S  S69  1  0.250181  0.041745  0.389566  1
  S  S70  1  0.333331  0.166515  0.389577  1
  S  S71  1  0.416819  0.291739  0.389579  1
  S  S72  1  0.500000  0.416506  0.389638  1
  S  S73  1  0.583511  0.541768  0.389591  1
  S  S74  1  0.666717  0.666519  0.389618  1
  S  S75  1  0.750081  0.791834  0.389595  1
  S  S76  1  0.833192  0.916511  0.389602  1
  S  S77  1  0.416528  0.041785  0.389586  1
  S  S78  1  0.500000  0.166670  0.388424  1
  S  S79  1  0.583181  0.291739  0.389580  1
  S  S80  1  0.666680  0.416686  0.388462  1
  S  S81  1  0.749878  0.541782  0.389625  1
  S  S82  1  0.833490  0.666750  0.388545  1
  S  S83  1  0.916259  0.791874  0.389637  1
  S  S84  1  0.000000  0.916512  0.388540  1
  S  S85  1  0.583472  0.041785  0.389586  1
  S  S86  1  0.666669  0.166515  0.389577  1
  S  S87  1  0.750156  0.291741  0.389589  1
  S  S88  1  0.833353  0.416490  0.389567  1
  S  S89  1  0.916885  0.541639  0.389600  1
  S  S90  1  0.000000  0.666264  0.389660  1
  S  S91  1  0.749819  0.041745  0.389566  1
  S  S92  1  0.833341  0.166635  0.388463  1
  S  S93  1  0.916489  0.291692  0.389590  1
  S  S94  1  0.000000  0.416515  0.388431  1
  S  S95  1  0.916839  0.041686  0.389613  1
  S  S96  1  0.000000  0.166463  0.389595  1
  S  S97  1  0.083741  0.791874  0.610363  1
  S  S98  1  0.166808  0.916511  0.610398  1
  S  S99  1  0.083115  0.541639  0.610400  1
  S  S100  1  0.166510  0.666750  0.611455  1
  S  S101  1  0.249919  0.791834  0.610405  1
  S  S102  1  0.333468  0.916746  0.611568  1
  S  S103  1  0.083511  0.291692  0.610410  1
  S  S104  1  0.166647  0.416490  0.610433  1
  S  S105  1  0.250122  0.541782  0.610375  1
  S  S106  1  0.333283  0.666519  0.610382  1
  S  S107  1  0.416836  0.791781  0.610408  1
  S  S108  1  0.500000  0.916534  0.610477  1
  S  S109  1  0.083161  0.041686  0.610387  1
  S  S110  1  0.166659  0.166635  0.611537  1
  S  S111  1  0.249844  0.291741  0.610411  1
  S  S112  1  0.333320  0.416686  0.611538  1
  S  S113  1  0.416489  0.541768  0.610409  1
  S  S114  1  0.500000  0.666677  0.611508  1
  S  S115  1  0.583165  0.791781  0.610408  1
  S  S116  1  0.666532  0.916746  0.611568  1
  S  S117  1  0.250181  0.041745  0.610434  1
  S  S118  1  0.333331  0.166515  0.610423  1
  S  S119  1  0.416819  0.291739  0.610421  1
  S  S120  1  0.500000  0.416506  0.610362  1
  S  S121  1  0.583511  0.541768  0.610409  1
  S  S122  1  0.666717  0.666519  0.610382  1
  S  S123  1  0.750081  0.791834  0.610405  1
  S  S124  1  0.833192  0.916511  0.610398  1
  S  S125  1  0.416528  0.041785  0.610414  1
  S  S126  1  0.500000  0.166670  0.611576  1
  S  S127  1  0.583181  0.291739  0.610420  1
  S  S128  1  0.666680  0.416686  0.611538  1
  S  S129  1  0.749878  0.541782  0.610375  1
  S  S130  1  0.833490  0.666750  0.611455  1
  S  S131  1  0.916259  0.791874  0.610363  1
  S  S132  1  0.000000  0.916512  0.611460  1
  S  S133  1  0.583472  0.041785  0.610414  1
  S  S134  1  0.666669  0.166515  0.610423  1
  S  S135  1  0.750156  0.291741  0.610411  1
  S  S136  1  0.833353  0.416490  0.610433  1
  S  S137  1  0.916885  0.541639  0.610400  1
  S  S138  1  0.000000  0.666264  0.610340  1
  S  S139  1  0.749819  0.041745  0.610434  1
  S  S140  1  0.833341  0.166635  0.611537  1
  S  S141  1  0.916489  0.291692  0.610410  1
  S  S142  1  0.000000  0.416515  0.611569  1
  S  S143  1  0.916839  0.041686  0.610387  1
  S  S144  1  -0.000000  0.166463  0.610405  1
