# 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  0.083469  0.874854  0.500000  1
  W  W3  1  0.000000  0.499952  0.500000  1
  W  W4  1  0.083118  0.624974  0.500000  1
  W  W5  1  0.166585  0.750178  0.500000  1
  W  W6  1  0.250050  0.875026  0.500000  1
  W  W7  1  -0.000000  0.250004  0.500000  1
  W  W8  1  0.083330  0.375001  0.500000  1
  W  W9  1  0.166691  0.499994  0.500000  1
  W  W10  1  0.249970  0.625017  0.500000  1
  W  W11  1  0.333351  0.749988  0.500000  1
  W  W12  1  0.416665  0.875005  0.500000  1
  W  W13  1  0.000000  -0.000027  0.500000  1
  W  W14  1  0.083329  0.124997  0.500000  1
  W  W15  1  0.166667  0.250001  0.500000  1
  W  W16  1  0.249998  0.375002  0.500000  1
  W  W17  1  0.333331  0.500007  0.500000  1
  W  W18  1  0.416661  0.625002  0.500000  1
  W  W19  1  0.500000  0.750002  0.500000  1
  W  W20  1  0.583335  0.875005  0.500000  1
  W  W21  1  0.166662  0.000025  0.500000  1
  W  W22  1  0.250001  0.125001  0.500000  1
  W  W23  1  0.333334  0.250002  0.500000  1
  W  W24  1  0.416667  0.375002  0.500000  1
  W  W25  1  0.500000  0.500001  0.500000  1
  W  W26  1  0.583339  0.625002  0.500000  1
  W  W27  1  0.666649  0.749988  0.500000  1
  W  W28  1  0.749950  0.875026  0.500000  1
  W  W29  1  0.333335  0.000000  0.500000  1
  W  W30  1  0.416667  0.125002  0.500000  1
  W  W31  1  0.500000  0.250003  0.500000  1
  W  W32  1  0.583333  0.375002  0.500000  1
  W  W33  1  0.666669  0.500007  0.500000  1
  W  W34  1  0.750030  0.625017  0.500000  1
  W  W35  1  0.833415  0.750178  0.500000  1
  W  W36  1  0.916531  0.874854  0.500000  1
  W  W37  1  0.500000  0.000001  0.500000  1
  W  W38  1  0.583333  0.125002  0.500000  1
  W  W39  1  0.666666  0.250002  0.500000  1
  W  W40  1  0.750002  0.375002  0.500000  1
  W  W41  1  0.833309  0.499994  0.500000  1
  W  W42  1  0.916882  0.624974  0.500000  1
  W  W43  1  0.666665  0.000000  0.500000  1
  W  W44  1  0.749999  0.125001  0.500000  1
  W  W45  1  0.833333  0.250001  0.500000  1
  W  W46  1  0.916670  0.375001  0.500000  1
  W  W47  1  0.833338  0.000025  0.500000  1
  W  W48  1  0.916671  0.124997  0.500000  1
  S  S49  1  0.083473  0.791736  0.389300  1
  S  S50  1  0.166693  0.916671  0.389236  1
  S  S51  1  0.083326  0.541643  0.389237  1
  S  S52  1  0.166550  0.666724  0.389335  1
  S  S53  1  0.250019  0.791684  0.389235  1
  S  S54  1  0.333331  0.916665  0.389203  1
  S  S55  1  0.083333  0.291666  0.389210  1
  S  S56  1  0.166665  0.416660  0.389201  1
  S  S57  1  0.249996  0.541670  0.389212  1
  S  S58  1  0.333327  0.666667  0.389212  1
  S  S59  1  0.416672  0.791670  0.389202  1
  S  S60  1  0.500000  0.916666  0.389209  1
  S  S61  1  0.083331  0.041661  0.389211  1
  S  S62  1  0.166666  0.166666  0.389210  1
  S  S63  1  0.250000  0.291666  0.389210  1
  S  S64  1  0.333334  0.416667  0.389210  1
  S  S65  1  0.416668  0.541666  0.389210  1
  S  S66  1  0.500000  0.666664  0.389209  1
  S  S67  1  0.583328  0.791670  0.389202  1
  S  S68  1  0.666669  0.916665  0.389203  1
  S  S69  1  0.250006  0.041667  0.389201  1
  S  S70  1  0.333333  0.166666  0.389210  1
  S  S71  1  0.416667  0.291666  0.389210  1
  S  S72  1  0.500000  0.416666  0.389209  1
  S  S73  1  0.583332  0.541666  0.389210  1
  S  S74  1  0.666673  0.666667  0.389212  1
  S  S75  1  0.749981  0.791684  0.389235  1
  S  S76  1  0.833307  0.916671  0.389236  1
  S  S77  1  0.416666  0.041665  0.389209  1
  S  S78  1  0.500000  0.166666  0.389210  1
  S  S79  1  0.583333  0.291666  0.389210  1
  S  S80  1  0.666666  0.416667  0.389210  1
  S  S81  1  0.750004  0.541670  0.389212  1
  S  S82  1  0.833450  0.666724  0.389335  1
  S  S83  1  0.916527  0.791736  0.389300  1
  S  S84  1  0.000000  0.916547  0.389335  1
  S  S85  1  0.583334  0.041665  0.389209  1
  S  S86  1  0.666667  0.166666  0.389210  1
  S  S87  1  0.750000  0.291666  0.389210  1
  S  S88  1  0.833335  0.416660  0.389201  1
  S  S89  1  0.916674  0.541643  0.389237  1
  S  S90  1  -0.000000  0.666527  0.389302  1
  S  S91  1  0.749994  0.041667  0.389201  1
  S  S92  1  0.833334  0.166666  0.389210  1
  S  S93  1  0.916667  0.291666  0.389210  1
  S  S94  1  0.000000  0.416669  0.389203  1
  S  S95  1  0.916669  0.041661  0.389211  1
  S  S96  1  0.000000  0.166666  0.389209  1
  S  S97  1  0.083473  0.791736  0.610700  1
  S  S98  1  0.166693  0.916671  0.610764  1
  S  S99  1  0.083326  0.541643  0.610763  1
  S  S100  1  0.166550  0.666724  0.610665  1
  S  S101  1  0.250019  0.791684  0.610765  1
  S  S102  1  0.333331  0.916665  0.610797  1
  S  S103  1  0.083333  0.291666  0.610790  1
  S  S104  1  0.166665  0.416660  0.610799  1
  S  S105  1  0.249996  0.541670  0.610788  1
  S  S106  1  0.333327  0.666667  0.610788  1
  S  S107  1  0.416672  0.791670  0.610798  1
  S  S108  1  0.500000  0.916666  0.610791  1
  S  S109  1  0.083331  0.041661  0.610789  1
  S  S110  1  0.166666  0.166666  0.610790  1
  S  S111  1  0.250000  0.291666  0.610790  1
  S  S112  1  0.333334  0.416667  0.610790  1
  S  S113  1  0.416668  0.541666  0.610790  1
  S  S114  1  0.500000  0.666664  0.610791  1
  S  S115  1  0.583328  0.791670  0.610798  1
  S  S116  1  0.666669  0.916665  0.610797  1
  S  S117  1  0.250006  0.041667  0.610799  1
  S  S118  1  0.333333  0.166666  0.610790  1
  S  S119  1  0.416667  0.291666  0.610790  1
  S  S120  1  0.500000  0.416666  0.610791  1
  S  S121  1  0.583332  0.541666  0.610790  1
  S  S122  1  0.666673  0.666667  0.610788  1
  S  S123  1  0.749981  0.791684  0.610765  1
  S  S124  1  0.833307  0.916671  0.610764  1
  S  S125  1  0.416666  0.041665  0.610791  1
  S  S126  1  0.500000  0.166666  0.610790  1
  S  S127  1  0.583333  0.291666  0.610790  1
  S  S128  1  0.666666  0.416667  0.610790  1
  S  S129  1  0.750004  0.541670  0.610788  1
  S  S130  1  0.833450  0.666724  0.610665  1
  S  S131  1  0.916527  0.791736  0.610700  1
  S  S132  1  -0.000000  0.916547  0.610665  1
  S  S133  1  0.583334  0.041665  0.610791  1
  S  S134  1  0.666667  0.166666  0.610790  1
  S  S135  1  0.750000  0.291666  0.610790  1
  S  S136  1  0.833335  0.416660  0.610799  1
  S  S137  1  0.916674  0.541643  0.610763  1
  S  S138  1  0.000000  0.666527  0.610698  1
  S  S139  1  0.749994  0.041667  0.610799  1
  S  S140  1  0.833334  0.166666  0.610790  1
  S  S141  1  0.916667  0.291666  0.610790  1
  S  S142  1  0.000000  0.416669  0.610797  1
  S  S143  1  0.916669  0.041661  0.610789  1
  S  S144  1  0.000000  0.166666  0.610791  1
