# 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  0.750011  0.500000  1
  W  W2  1  0.083470  0.874847  0.500000  1
  W  W3  1  0.000000  0.499952  0.500000  1
  W  W4  1  0.083111  0.624977  0.500000  1
  W  W5  1  0.166577  0.750183  0.500000  1
  W  W6  1  0.250050  0.875026  0.500000  1
  W  W7  1  0.000000  0.250005  0.500000  1
  W  W8  1  0.083330  0.375001  0.500000  1
  W  W9  1  0.166688  0.499995  0.500000  1
  W  W10  1  0.249974  0.625014  0.500000  1
  W  W11  1  0.333349  0.749992  0.500000  1
  W  W12  1  0.416665  0.875006  0.500000  1
  W  W13  1  -0.000000  -0.000023  0.500000  1
  W  W14  1  0.083327  0.124994  0.500000  1
  W  W15  1  0.166667  0.250000  0.500000  1
  W  W16  1  0.250000  0.375003  0.500000  1
  W  W17  1  0.333330  0.500010  0.500000  1
  W  W18  1  0.416657  0.625003  0.500000  1
  W  W19  1  0.500000  0.750000  0.500000  1
  W  W20  1  0.583335  0.875006  0.500000  1
  W  W21  1  0.166664  0.000022  0.500000  1
  W  W22  1  0.250001  0.125003  0.500000  1
  W  W23  1  0.333333  0.250001  0.500000  1
  W  W24  1  0.416666  0.375002  0.500000  1
  W  W25  1  0.500000  0.500000  0.500000  1
  W  W26  1  0.583343  0.625003  0.500000  1
  W  W27  1  0.666651  0.749992  0.500000  1
  W  W28  1  0.749950  0.875026  0.500000  1
  W  W29  1  0.333334  -0.000000  0.500000  1
  W  W30  1  0.416668  0.125001  0.500000  1
  W  W31  1  0.500000  0.250003  0.500000  1
  W  W32  1  0.583334  0.375002  0.500000  1
  W  W33  1  0.666670  0.500010  0.500000  1
  W  W34  1  0.750026  0.625014  0.500000  1
  W  W35  1  0.833423  0.750183  0.500000  1
  W  W36  1  0.916530  0.874847  0.500000  1
  W  W37  1  0.500000  0.000002  0.500000  1
  W  W38  1  0.583332  0.125001  0.500000  1
  W  W39  1  0.666667  0.250001  0.500000  1
  W  W40  1  0.750000  0.375003  0.500000  1
  W  W41  1  0.833312  0.499995  0.500000  1
  W  W42  1  0.916889  0.624977  0.500000  1
  W  W43  1  0.666666  -0.000000  0.500000  1
  W  W44  1  0.749999  0.125003  0.500000  1
  W  W45  1  0.833333  0.250000  0.500000  1
  W  W46  1  0.916670  0.375001  0.500000  1
  W  W47  1  0.833336  0.000022  0.500000  1
  W  W48  1  0.916673  0.124994  0.500000  1
  S  S49  1  0.083476  0.791738  0.389304  1
  S  S50  1  0.166692  0.916669  0.389245  1
  S  S51  1  0.083324  0.541645  0.389246  1
  S  S52  1  0.166544  0.666727  0.389353  1
  S  S53  1  0.250016  0.791684  0.389245  1
  S  S54  1  0.333331  0.916665  0.389215  1
  S  S55  1  0.083333  0.291666  0.389222  1
  S  S56  1  0.166665  0.416661  0.389213  1
  S  S57  1  0.249995  0.541671  0.389224  1
  S  S58  1  0.333326  0.666668  0.389224  1
  S  S59  1  0.416671  0.791670  0.389214  1
  S  S60  1  0.500000  0.916666  0.389220  1
  S  S61  1  0.083331  0.041659  0.389223  1
  S  S62  1  0.166666  0.166665  0.389223  1
  S  S63  1  0.250000  0.291666  0.389223  1
  S  S64  1  0.333333  0.416667  0.389224  1
  S  S65  1  0.416668  0.541666  0.389222  1
  S  S66  1  0.500000  0.666664  0.389223  1
  S  S67  1  0.583329  0.791670  0.389214  1
  S  S68  1  0.666669  0.916665  0.389215  1
  S  S69  1  0.250005  0.041667  0.389213  1
  S  S70  1  0.333334  0.166666  0.389223  1
  S  S71  1  0.416667  0.291666  0.389223  1
  S  S72  1  0.500000  0.416666  0.389223  1
  S  S73  1  0.583332  0.541666  0.389222  1
  S  S74  1  0.666674  0.666668  0.389224  1
  S  S75  1  0.749984  0.791684  0.389245  1
  S  S76  1  0.833308  0.916669  0.389245  1
  S  S77  1  0.416666  0.041665  0.389221  1
  S  S78  1  0.500000  0.166666  0.389222  1
  S  S79  1  0.583333  0.291666  0.389223  1
  S  S80  1  0.666667  0.416667  0.389224  1
  S  S81  1  0.750005  0.541671  0.389224  1
  S  S82  1  0.833456  0.666727  0.389353  1
  S  S83  1  0.916524  0.791738  0.389304  1
  S  S84  1  -0.000000  0.916541  0.389353  1
  S  S85  1  0.583334  0.041665  0.389221  1
  S  S86  1  0.666666  0.166666  0.389223  1
  S  S87  1  0.750000  0.291666  0.389223  1
  S  S88  1  0.833335  0.416661  0.389213  1
  S  S89  1  0.916676  0.541645  0.389246  1
  S  S90  1  -0.000000  0.666524  0.389307  1
  S  S91  1  0.749995  0.041667  0.389213  1
  S  S92  1  0.833334  0.166665  0.389223  1
  S  S93  1  0.916667  0.291666  0.389222  1
  S  S94  1  0.000000  0.416668  0.389215  1
  S  S95  1  0.916669  0.041659  0.389223  1
  S  S96  1  0.000000  0.166666  0.389221  1
  S  S97  1  0.083476  0.791738  0.610696  1
  S  S98  1  0.166692  0.916669  0.610755  1
  S  S99  1  0.083324  0.541645  0.610754  1
  S  S100  1  0.166544  0.666727  0.610647  1
  S  S101  1  0.250016  0.791684  0.610755  1
  S  S102  1  0.333331  0.916665  0.610785  1
  S  S103  1  0.083333  0.291666  0.610778  1
  S  S104  1  0.166665  0.416661  0.610787  1
  S  S105  1  0.249995  0.541671  0.610776  1
  S  S106  1  0.333326  0.666668  0.610776  1
  S  S107  1  0.416671  0.791670  0.610786  1
  S  S108  1  0.500000  0.916666  0.610780  1
  S  S109  1  0.083331  0.041659  0.610777  1
  S  S110  1  0.166666  0.166665  0.610777  1
  S  S111  1  0.250000  0.291666  0.610777  1
  S  S112  1  0.333333  0.416667  0.610776  1
  S  S113  1  0.416668  0.541666  0.610778  1
  S  S114  1  0.500000  0.666664  0.610777  1
  S  S115  1  0.583329  0.791670  0.610786  1
  S  S116  1  0.666669  0.916665  0.610785  1
  S  S117  1  0.250005  0.041667  0.610787  1
  S  S118  1  0.333334  0.166666  0.610777  1
  S  S119  1  0.416667  0.291666  0.610777  1
  S  S120  1  0.500000  0.416666  0.610777  1
  S  S121  1  0.583332  0.541666  0.610778  1
  S  S122  1  0.666674  0.666668  0.610776  1
  S  S123  1  0.749984  0.791684  0.610755  1
  S  S124  1  0.833308  0.916669  0.610755  1
  S  S125  1  0.416666  0.041665  0.610779  1
  S  S126  1  0.500000  0.166666  0.610778  1
  S  S127  1  0.583333  0.291666  0.610777  1
  S  S128  1  0.666667  0.416667  0.610776  1
  S  S129  1  0.750005  0.541671  0.610776  1
  S  S130  1  0.833456  0.666727  0.610647  1
  S  S131  1  0.916524  0.791738  0.610696  1
  S  S132  1  -0.000000  0.916541  0.610647  1
  S  S133  1  0.583334  0.041665  0.610779  1
  S  S134  1  0.666666  0.166666  0.610777  1
  S  S135  1  0.750000  0.291666  0.610777  1
  S  S136  1  0.833335  0.416661  0.610787  1
  S  S137  1  0.916676  0.541645  0.610754  1
  S  S138  1  0.000000  0.666524  0.610693  1
  S  S139  1  0.749995  0.041667  0.610787  1
  S  S140  1  0.833334  0.166665  0.610777  1
  S  S141  1  0.916667  0.291666  0.610778  1
  S  S142  1  0.000000  0.416668  0.610785  1
  S  S143  1  0.916669  0.041659  0.610777  1
  S  S144  1  0.000000  0.166666  0.610779  1
