# 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  0.750020  0.500000  1
  W  W2  1  0.083183  0.875157  0.500000  1
  W  W3  1  -0.000000  0.499653  0.500000  1
  W  W4  1  0.083564  0.625029  0.500000  1
  W  W5  1  0.166748  0.749811  0.500000  1
  W  W6  1  0.250355  0.875176  0.500000  1
  W  W7  1  -0.000000  0.249999  0.500000  1
  W  W8  1  0.083099  0.375039  0.500000  1
  W  W9  1  0.166633  0.499974  0.500000  1
  W  W10  1  0.249607  0.625197  0.500000  1
  W  W11  1  0.333359  0.750047  0.500000  1
  W  W12  1  0.416506  0.875169  0.500000  1
  W  W13  1  -0.000000  -0.000394  0.500000  1
  W  W14  1  0.083513  0.125131  0.500000  1
  W  W15  1  0.166642  0.249792  0.500000  1
  W  W16  1  0.250218  0.375087  0.500000  1
  W  W17  1  0.333379  0.499806  0.500000  1
  W  W18  1  0.416903  0.625070  0.500000  1
  W  W19  1  0.500000  0.749779  0.500000  1
  W  W20  1  0.583494  0.875169  0.500000  1
  W  W21  1  0.166714  -0.000007  0.500000  1
  W  W22  1  0.249801  0.125120  0.500000  1
  W  W23  1  0.333319  0.249994  0.500000  1
  W  W24  1  0.416470  0.375125  0.500000  1
  W  W25  1  0.500000  0.500015  0.500000  1
  W  W26  1  0.583097  0.625070  0.500000  1
  W  W27  1  0.666641  0.750047  0.500000  1
  W  W28  1  0.749645  0.875176  0.500000  1
  W  W29  1  0.333405  -0.000202  0.500000  1
  W  W30  1  0.416878  0.125090  0.500000  1
  W  W31  1  0.500000  0.249804  0.500000  1
  W  W32  1  0.583530  0.375125  0.500000  1
  W  W33  1  0.666621  0.499806  0.500000  1
  W  W34  1  0.750393  0.625197  0.500000  1
  W  W35  1  0.833252  0.749811  0.500000  1
  W  W36  1  0.916817  0.875157  0.500000  1
  W  W37  1  0.500000  -0.000010  0.500000  1
  W  W38  1  0.583122  0.125090  0.500000  1
  W  W39  1  0.666681  0.249994  0.500000  1
  W  W40  1  0.749781  0.375087  0.500000  1
  W  W41  1  0.833367  0.499973  0.500000  1
  W  W42  1  0.916436  0.625029  0.500000  1
  W  W43  1  0.666595  -0.000202  0.500000  1
  W  W44  1  0.750199  0.125120  0.500000  1
  W  W45  1  0.833358  0.249792  0.500000  1
  W  W46  1  0.916901  0.375039  0.500000  1
  W  W47  1  0.833286  -0.000007  0.500000  1
  W  W48  1  0.916487  0.125131  0.500000  1
  S  S49  1  0.083593  0.791795  0.389903  1
  S  S50  1  0.166762  0.916649  0.389718  1
  S  S51  1  0.083271  0.541603  0.389713  1
  S  S52  1  0.166535  0.666732  0.389424  1
  S  S53  1  0.250034  0.791741  0.389720  1
  S  S54  1  0.333408  0.916706  0.389443  1
  S  S55  1  0.083363  0.291659  0.389669  1
  S  S56  1  0.166648  0.416621  0.389709  1
  S  S57  1  0.250010  0.541709  0.389758  1
  S  S58  1  0.333303  0.666640  0.389759  1
  S  S59  1  0.416705  0.791709  0.389708  1
  S  S60  1  0.500000  0.916650  0.389643  1
  S  S61  1  0.083286  0.041651  0.389752  1
  S  S62  1  0.166666  0.166660  0.389495  1
  S  S63  1  0.249958  0.291667  0.389701  1
  S  S64  1  0.333330  0.416667  0.389496  1
  S  S65  1  0.416639  0.541681  0.389672  1
  S  S66  1  0.500000  0.666668  0.389482  1
  S  S67  1  0.583295  0.791709  0.389708  1
  S  S68  1  0.666592  0.916706  0.389443  1
  S  S69  1  0.250054  0.041676  0.389708  1
  S  S70  1  0.333348  0.166637  0.389701  1
  S  S71  1  0.416685  0.291691  0.389710  1
  S  S72  1  0.500000  0.416646  0.389688  1
  S  S73  1  0.583361  0.541681  0.389672  1
  S  S74  1  0.666697  0.666640  0.389759  1
  S  S75  1  0.749966  0.791741  0.389720  1
  S  S76  1  0.833238  0.916649  0.389718  1
  S  S77  1  0.416658  0.041686  0.389677  1
  S  S78  1  0.500000  0.166669  0.389500  1
  S  S79  1  0.583315  0.291691  0.389710  1
  S  S80  1  0.666670  0.416667  0.389497  1
  S  S81  1  0.749990  0.541709  0.389758  1
  S  S82  1  0.833465  0.666732  0.389424  1
  S  S83  1  0.916407  0.791795  0.389903  1
  S  S84  1  -0.000000  0.916535  0.389427  1
  S  S85  1  0.583342  0.041686  0.389677  1
  S  S86  1  0.666652  0.166637  0.389701  1
  S  S87  1  0.750042  0.291667  0.389701  1
  S  S88  1  0.833352  0.416621  0.389709  1
  S  S89  1  0.916729  0.541603  0.389713  1
  S  S90  1  -0.000000  0.666416  0.389924  1
  S  S91  1  0.749946  0.041676  0.389708  1
  S  S92  1  0.833334  0.166660  0.389495  1
  S  S93  1  0.916637  0.291659  0.389668  1
  S  S94  1  -0.000000  0.416588  0.389452  1
  S  S95  1  0.916714  0.041651  0.389752  1
  S  S96  1  -0.000000  0.166641  0.389682  1
  S  S97  1  0.083593  0.791795  0.610097  1
  S  S98  1  0.166762  0.916649  0.610282  1
  S  S99  1  0.083271  0.541603  0.610287  1
  S  S100  1  0.166535  0.666732  0.610576  1
  S  S101  1  0.250034  0.791741  0.610280  1
  S  S102  1  0.333408  0.916706  0.610557  1
  S  S103  1  0.083363  0.291659  0.610332  1
  S  S104  1  0.166648  0.416621  0.610291  1
  S  S105  1  0.250010  0.541709  0.610242  1
  S  S106  1  0.333303  0.666640  0.610241  1
  S  S107  1  0.416705  0.791709  0.610292  1
  S  S108  1  0.500000  0.916650  0.610357  1
  S  S109  1  0.083286  0.041651  0.610248  1
  S  S110  1  0.166666  0.166660  0.610505  1
  S  S111  1  0.249958  0.291667  0.610299  1
  S  S112  1  0.333330  0.416667  0.610504  1
  S  S113  1  0.416639  0.541681  0.610328  1
  S  S114  1  0.500000  0.666668  0.610518  1
  S  S115  1  0.583295  0.791709  0.610292  1
  S  S116  1  0.666592  0.916706  0.610557  1
  S  S117  1  0.250054  0.041676  0.610292  1
  S  S118  1  0.333348  0.166637  0.610299  1
  S  S119  1  0.416685  0.291691  0.610290  1
  S  S120  1  0.500000  0.416646  0.610312  1
  S  S121  1  0.583361  0.541681  0.610328  1
  S  S122  1  0.666697  0.666640  0.610241  1
  S  S123  1  0.749966  0.791741  0.610280  1
  S  S124  1  0.833238  0.916649  0.610282  1
  S  S125  1  0.416658  0.041686  0.610323  1
  S  S126  1  0.500000  0.166669  0.610500  1
  S  S127  1  0.583315  0.291691  0.610290  1
  S  S128  1  0.666670  0.416667  0.610503  1
  S  S129  1  0.749990  0.541709  0.610242  1
  S  S130  1  0.833465  0.666732  0.610576  1
  S  S131  1  0.916407  0.791795  0.610097  1
  S  S132  1  -0.000000  0.916535  0.610573  1
  S  S133  1  0.583342  0.041686  0.610323  1
  S  S134  1  0.666652  0.166637  0.610299  1
  S  S135  1  0.750042  0.291667  0.610299  1
  S  S136  1  0.833352  0.416621  0.610291  1
  S  S137  1  0.916729  0.541603  0.610287  1
  S  S138  1  -0.000000  0.666416  0.610076  1
  S  S139  1  0.749946  0.041676  0.610292  1
  S  S140  1  0.833334  0.166660  0.610505  1
  S  S141  1  0.916637  0.291659  0.610332  1
  S  S142  1  -0.000000  0.416588  0.610548  1
  S  S143  1  0.916714  0.041651  0.610248  1
  S  S144  1  -0.000000  0.166641  0.610318  1
