# 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  0.750009  0.500000  1
  W  W2  1  0.083416  0.874948  0.500000  1
  W  W3  1  -0.000000  0.499915  0.500000  1
  W  W4  1  0.083238  0.624965  0.500000  1
  W  W5  1  0.166651  0.750092  0.500000  1
  W  W6  1  0.250087  0.875045  0.500000  1
  W  W7  1  0.000000  0.250003  0.500000  1
  W  W8  1  0.083306  0.374995  0.500000  1
  W  W9  1  0.166673  0.499985  0.500000  1
  W  W10  1  0.249907  0.625049  0.500000  1
  W  W11  1  0.333355  0.750007  0.500000  1
  W  W12  1  0.416658  0.875030  0.500000  1
  W  W13  1  -0.000000  -0.000092  0.500000  1
  W  W14  1  0.083347  0.125018  0.500000  1
  W  W15  1  0.166661  0.249982  0.500000  1
  W  W16  1  0.250023  0.375004  0.500000  1
  W  W17  1  0.333345  0.499984  0.500000  1
  W  W18  1  0.416692  0.625002  0.500000  1
  W  W19  1  0.500000  0.749979  0.500000  1
  W  W20  1  0.583342  0.875030  0.500000  1
  W  W21  1  0.166679  0.000015  0.500000  1
  W  W22  1  0.249985  0.125018  0.500000  1
  W  W23  1  0.333330  0.250000  0.500000  1
  W  W24  1  0.416652  0.375014  0.500000  1
  W  W25  1  0.500000  0.500002  0.500000  1
  W  W26  1  0.583308  0.625002  0.500000  1
  W  W27  1  0.666645  0.750007  0.500000  1
  W  W28  1  0.749913  0.875045  0.500000  1
  W  W29  1  0.333352  -0.000017  0.500000  1
  W  W30  1  0.416687  0.125008  0.500000  1
  W  W31  1  0.500000  0.249984  0.500000  1
  W  W32  1  0.583348  0.375014  0.500000  1
  W  W33  1  0.666655  0.499984  0.500000  1
  W  W34  1  0.750093  0.625049  0.500000  1
  W  W35  1  0.833349  0.750092  0.500000  1
  W  W36  1  0.916584  0.874948  0.500000  1
  W  W37  1  0.500000  -0.000002  0.500000  1
  W  W38  1  0.583313  0.125008  0.500000  1
  W  W39  1  0.666670  0.250000  0.500000  1
  W  W40  1  0.749977  0.375004  0.500000  1
  W  W41  1  0.833327  0.499985  0.500000  1
  W  W42  1  0.916762  0.624965  0.500000  1
  W  W43  1  0.666648  -0.000017  0.500000  1
  W  W44  1  0.750015  0.125018  0.500000  1
  W  W45  1  0.833339  0.249982  0.500000  1
  W  W46  1  0.916694  0.374995  0.500000  1
  W  W47  1  0.833321  0.000015  0.500000  1
  W  W48  1  0.916653  0.125018  0.500000  1
  S  S49  1  0.083495  0.791748  0.389536  1
  S  S50  1  0.166707  0.916673  0.389424  1
  S  S51  1  0.083321  0.541633  0.389424  1
  S  S52  1  0.166553  0.666723  0.389437  1
  S  S53  1  0.250028  0.791691  0.389424  1
  S  S54  1  0.333355  0.916678  0.389354  1
  S  S55  1  0.083342  0.291666  0.389388  1
  S  S56  1  0.166657  0.416660  0.389395  1
  S  S57  1  0.249997  0.541672  0.389415  1
  S  S58  1  0.333327  0.666666  0.389416  1
  S  S59  1  0.416668  0.791678  0.389396  1
  S  S60  1  0.500000  0.916661  0.389382  1
  S  S61  1  0.083329  0.041660  0.389413  1
  S  S62  1  0.166663  0.166667  0.389373  1
  S  S63  1  0.249996  0.291660  0.389395  1
  S  S64  1  0.333337  0.416668  0.389373  1
  S  S65  1  0.416659  0.541669  0.389390  1
  S  S66  1  0.500000  0.666662  0.389370  1
  S  S67  1  0.583332  0.791678  0.389396  1
  S  S68  1  0.666645  0.916678  0.389354  1
  S  S69  1  0.250011  0.041663  0.389395  1
  S  S70  1  0.333341  0.166666  0.389395  1
  S  S71  1  0.416662  0.291671  0.389396  1
  S  S72  1  0.500000  0.416660  0.389391  1
  S  S73  1  0.583341  0.541669  0.389390  1
  S  S74  1  0.666673  0.666666  0.389416  1
  S  S75  1  0.749972  0.791691  0.389424  1
  S  S76  1  0.833293  0.916673  0.389424  1
  S  S77  1  0.416663  0.041671  0.389390  1
  S  S78  1  0.500000  0.166663  0.389373  1
  S  S79  1  0.583338  0.291671  0.389396  1
  S  S80  1  0.666663  0.416668  0.389373  1
  S  S81  1  0.750003  0.541672  0.389415  1
  S  S82  1  0.833447  0.666723  0.389437  1
  S  S83  1  0.916505  0.791748  0.389536  1
  S  S84  1  -0.000000  0.916552  0.389435  1
  S  S85  1  0.583337  0.041671  0.389390  1
  S  S86  1  0.666659  0.166666  0.389395  1
  S  S87  1  0.750004  0.291660  0.389395  1
  S  S88  1  0.833343  0.416660  0.389395  1
  S  S89  1  0.916679  0.541633  0.389424  1
  S  S90  1  -0.000000  0.666507  0.389537  1
  S  S91  1  0.749989  0.041663  0.389395  1
  S  S92  1  0.833337  0.166667  0.389373  1
  S  S93  1  0.916658  0.291666  0.389388  1
  S  S94  1  -0.000000  0.416644  0.389356  1
  S  S95  1  0.916671  0.041660  0.389413  1
  S  S96  1  -0.000000  0.166660  0.389391  1
  S  S97  1  0.083495  0.791748  0.610464  1
  S  S98  1  0.166707  0.916673  0.610576  1
  S  S99  1  0.083321  0.541633  0.610576  1
  S  S100  1  0.166553  0.666723  0.610563  1
  S  S101  1  0.250028  0.791691  0.610576  1
  S  S102  1  0.333355  0.916678  0.610646  1
  S  S103  1  0.083342  0.291666  0.610612  1
  S  S104  1  0.166657  0.416660  0.610605  1
  S  S105  1  0.249997  0.541672  0.610585  1
  S  S106  1  0.333327  0.666666  0.610584  1
  S  S107  1  0.416668  0.791678  0.610604  1
  S  S108  1  0.500000  0.916661  0.610618  1
  S  S109  1  0.083329  0.041660  0.610587  1
  S  S110  1  0.166663  0.166667  0.610627  1
  S  S111  1  0.249996  0.291660  0.610605  1
  S  S112  1  0.333337  0.416668  0.610627  1
  S  S113  1  0.416659  0.541669  0.610610  1
  S  S114  1  0.500000  0.666662  0.610630  1
  S  S115  1  0.583332  0.791678  0.610604  1
  S  S116  1  0.666645  0.916678  0.610646  1
  S  S117  1  0.250011  0.041663  0.610605  1
  S  S118  1  0.333341  0.166666  0.610605  1
  S  S119  1  0.416662  0.291671  0.610603  1
  S  S120  1  0.500000  0.416660  0.610609  1
  S  S121  1  0.583341  0.541669  0.610610  1
  S  S122  1  0.666673  0.666666  0.610584  1
  S  S123  1  0.749972  0.791691  0.610576  1
  S  S124  1  0.833293  0.916673  0.610576  1
  S  S125  1  0.416663  0.041671  0.610610  1
  S  S126  1  0.500000  0.166663  0.610627  1
  S  S127  1  0.583338  0.291671  0.610603  1
  S  S128  1  0.666663  0.416668  0.610627  1
  S  S129  1  0.750003  0.541672  0.610585  1
  S  S130  1  0.833447  0.666723  0.610563  1
  S  S131  1  0.916505  0.791748  0.610464  1
  S  S132  1  -0.000000  0.916552  0.610565  1
  S  S133  1  0.583337  0.041671  0.610610  1
  S  S134  1  0.666659  0.166666  0.610605  1
  S  S135  1  0.750004  0.291660  0.610605  1
  S  S136  1  0.833343  0.416660  0.610605  1
  S  S137  1  0.916679  0.541633  0.610576  1
  S  S138  1  0.000000  0.666507  0.610463  1
  S  S139  1  0.749989  0.041663  0.610605  1
  S  S140  1  0.833337  0.166667  0.610627  1
  S  S141  1  0.916658  0.291666  0.610612  1
  S  S142  1  -0.000000  0.416644  0.610644  1
  S  S143  1  0.916671  0.041660  0.610587  1
  S  S144  1  0.000000  0.166660  0.610609  1
