# generated using pymatgen
data_MnW47S96
_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   MnW47S96
_chemical_formula_sum   'Mn1 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
  Mn  Mn1  1  0.000000  0.749985  0.500000  1
  W  W2  1  0.083772  0.876719  0.500000  1
  W  W3  1  -0.000000  0.499721  0.500000  1
  W  W4  1  0.084852  0.623836  0.500000  1
  W  W5  1  0.168616  0.749472  0.500000  1
  W  W6  1  0.250290  0.875132  0.500000  1
  W  W7  1  -0.000000  0.249730  0.500000  1
  W  W8  1  0.083243  0.374817  0.500000  1
  W  W9  1  0.165895  0.499979  0.500000  1
  W  W10  1  0.249717  0.625212  0.500000  1
  W  W11  1  0.333061  0.750597  0.500000  1
  W  W12  1  0.416769  0.875158  0.500000  1
  W  W13  1  -0.000000  -0.000368  0.500000  1
  W  W14  1  0.083522  0.124809  0.500000  1
  W  W15  1  0.166685  0.249663  0.500000  1
  W  W16  1  0.250009  0.375049  0.500000  1
  W  W17  1  0.333160  0.500015  0.500000  1
  W  W18  1  0.416728  0.625332  0.500000  1
  W  W19  1  0.500000  0.750124  0.500000  1
  W  W20  1  0.583231  0.875158  0.500000  1
  W  W21  1  0.167092  -0.000607  0.500000  1
  W  W22  1  0.249932  0.124942  0.500000  1
  W  W23  1  0.333272  0.249978  0.500000  1
  W  W24  1  0.416392  0.375171  0.500000  1
  W  W25  1  0.500000  0.500276  0.500000  1
  W  W26  1  0.583272  0.625332  0.500000  1
  W  W27  1  0.666939  0.750597  0.500000  1
  W  W28  1  0.749710  0.875132  0.500000  1
  W  W29  1  0.333472  -0.000028  0.500000  1
  W  W30  1  0.416850  0.125111  0.500000  1
  W  W31  1  0.500000  0.249879  0.500000  1
  W  W32  1  0.583608  0.375171  0.500000  1
  W  W33  1  0.666840  0.500015  0.500000  1
  W  W34  1  0.750283  0.625212  0.500000  1
  W  W35  1  0.831384  0.749472  0.500000  1
  W  W36  1  0.916228  0.876719  0.500000  1
  W  W37  1  0.500000  -0.000022  0.500000  1
  W  W38  1  0.583150  0.125111  0.500000  1
  W  W39  1  0.666728  0.249978  0.500000  1
  W  W40  1  0.749991  0.375049  0.500000  1
  W  W41  1  0.834105  0.499979  0.500000  1
  W  W42  1  0.915148  0.623836  0.500000  1
  W  W43  1  0.666528  -0.000028  0.500000  1
  W  W44  1  0.750068  0.124942  0.500000  1
  W  W45  1  0.833315  0.249663  0.500000  1
  W  W46  1  0.916757  0.374817  0.500000  1
  W  W47  1  0.832908  -0.000607  0.500000  1
  W  W48  1  0.916478  0.124809  0.500000  1
  S  S49  1  0.080841  0.790420  0.394023  1
  S  S50  1  0.167149  0.916424  0.388688  1
  S  S51  1  0.082881  0.541432  0.388701  1
  S  S52  1  0.166714  0.666675  0.389343  1
  S  S53  1  0.250059  0.792119  0.388691  1
  S  S54  1  0.333597  0.916785  0.389485  1
  S  S55  1  0.083342  0.291430  0.389611  1
  S  S56  1  0.166538  0.416614  0.389592  1
  S  S57  1  0.249722  0.541708  0.389698  1
  S  S58  1  0.333247  0.666908  0.389642  1
  S  S59  1  0.416663  0.791814  0.389503  1
  S  S60  1  0.500000  0.916750  0.389408  1
  S  S61  1  0.083477  0.041406  0.389678  1
  S  S62  1  0.166670  0.166452  0.389495  1
  S  S63  1  0.249910  0.291640  0.389650  1
  S  S64  1  0.333176  0.416791  0.389543  1
  S  S65  1  0.416523  0.541899  0.389700  1
  S  S66  1  0.500000  0.666885  0.389493  1
  S  S67  1  0.583337  0.791814  0.389503  1
  S  S68  1  0.666403  0.916785  0.389485  1
  S  S69  1  0.250088  0.041566  0.389556  1
  S  S70  1  0.333320  0.166612  0.389647  1
  S  S71  1  0.416655  0.291728  0.389704  1
  S  S72  1  0.500000  0.416815  0.389774  1
  S  S73  1  0.583477  0.541899  0.389700  1
  S  S74  1  0.666753  0.666908  0.389642  1
  S  S75  1  0.749941  0.792119  0.388691  1
  S  S76  1  0.832851  0.916424  0.388688  1
  S  S77  1  0.416742  0.041728  0.389582  1
  S  S78  1  0.500000  0.166704  0.389487  1
  S  S79  1  0.583345  0.291728  0.389704  1
  S  S80  1  0.666824  0.416791  0.389543  1
  S  S81  1  0.750278  0.541708  0.389698  1
  S  S82  1  0.833286  0.666675  0.389343  1
  S  S83  1  0.919159  0.790420  0.394023  1
  S  S84  1  0.000000  0.916668  0.389339  1
  S  S85  1  0.583258  0.041728  0.389582  1
  S  S86  1  0.666680  0.166612  0.389647  1
  S  S87  1  0.750090  0.291640  0.389650  1
  S  S88  1  0.833462  0.416614  0.389592  1
  S  S89  1  0.917119  0.541432  0.388701  1
  S  S90  1  0.000000  0.669152  0.394006  1
  S  S91  1  0.749912  0.041566  0.389556  1
  S  S92  1  0.833330  0.166452  0.389495  1
  S  S93  1  0.916658  0.291430  0.389611  1
  S  S94  1  -0.000000  0.416367  0.389529  1
  S  S95  1  0.916523  0.041406  0.389678  1
  S  S96  1  -0.000000  0.166351  0.389675  1
  S  S97  1  0.080841  0.790420  0.605977  1
  S  S98  1  0.167149  0.916424  0.611312  1
  S  S99  1  0.082881  0.541432  0.611299  1
  S  S100  1  0.166714  0.666675  0.610657  1
  S  S101  1  0.250059  0.792119  0.611309  1
  S  S102  1  0.333597  0.916785  0.610515  1
  S  S103  1  0.083342  0.291430  0.610389  1
  S  S104  1  0.166538  0.416614  0.610408  1
  S  S105  1  0.249722  0.541708  0.610302  1
  S  S106  1  0.333247  0.666908  0.610358  1
  S  S107  1  0.416663  0.791814  0.610497  1
  S  S108  1  0.500000  0.916750  0.610592  1
  S  S109  1  0.083477  0.041406  0.610322  1
  S  S110  1  0.166670  0.166452  0.610505  1
  S  S111  1  0.249910  0.291640  0.610350  1
  S  S112  1  0.333176  0.416791  0.610457  1
  S  S113  1  0.416523  0.541899  0.610300  1
  S  S114  1  0.500000  0.666885  0.610507  1
  S  S115  1  0.583337  0.791814  0.610497  1
  S  S116  1  0.666403  0.916785  0.610515  1
  S  S117  1  0.250088  0.041566  0.610444  1
  S  S118  1  0.333320  0.166612  0.610353  1
  S  S119  1  0.416655  0.291728  0.610296  1
  S  S120  1  0.500000  0.416815  0.610226  1
  S  S121  1  0.583477  0.541899  0.610300  1
  S  S122  1  0.666753  0.666908  0.610358  1
  S  S123  1  0.749941  0.792119  0.611309  1
  S  S124  1  0.832851  0.916424  0.611312  1
  S  S125  1  0.416742  0.041728  0.610418  1
  S  S126  1  0.500000  0.166704  0.610513  1
  S  S127  1  0.583345  0.291728  0.610296  1
  S  S128  1  0.666824  0.416791  0.610457  1
  S  S129  1  0.750278  0.541708  0.610302  1
  S  S130  1  0.833286  0.666675  0.610657  1
  S  S131  1  0.919159  0.790420  0.605977  1
  S  S132  1  -0.000000  0.916668  0.610661  1
  S  S133  1  0.583258  0.041728  0.610418  1
  S  S134  1  0.666680  0.166612  0.610353  1
  S  S135  1  0.750090  0.291640  0.610350  1
  S  S136  1  0.833462  0.416614  0.610408  1
  S  S137  1  0.917119  0.541432  0.611299  1
  S  S138  1  -0.000000  0.669152  0.605994  1
  S  S139  1  0.749912  0.041566  0.610444  1
  S  S140  1  0.833330  0.166452  0.610505  1
  S  S141  1  0.916658  0.291430  0.610389  1
  S  S142  1  -0.000000  0.416367  0.610471  1
  S  S143  1  0.916523  0.041406  0.610322  1
  S  S144  1  -0.000000  0.166351  0.610325  1
