# 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  0.750009  0.500000  1
  W  W2  1  0.083080  0.874487  0.500000  1
  W  W3  1  0.000000  0.500376  0.500000  1
  W  W4  1  0.082978  0.625442  0.500000  1
  W  W5  1  0.166080  0.750047  0.500000  1
  W  W6  1  0.249679  0.874804  0.500000  1
  W  W7  1  -0.000000  0.250105  0.500000  1
  W  W8  1  0.083313  0.375262  0.500000  1
  W  W9  1  0.166499  0.500501  0.500000  1
  W  W10  1  0.249682  0.625175  0.500000  1
  W  W11  1  0.332847  0.749864  0.500000  1
  W  W12  1  0.416518  0.874806  0.500000  1
  W  W13  1  -0.000000  -0.000334  0.500000  1
  W  W14  1  0.083265  0.124891  0.500000  1
  W  W15  1  0.166616  0.250076  0.500000  1
  W  W16  1  0.249931  0.375211  0.500000  1
  W  W17  1  0.333213  0.500150  0.500000  1
  W  W18  1  0.416551  0.625035  0.500000  1
  W  W19  1  0.500000  0.749865  0.500000  1
  W  W20  1  0.583482  0.874806  0.500000  1
  W  W21  1  0.166274  -0.000372  0.500000  1
  W  W22  1  0.249833  0.124877  0.500000  1
  W  W23  1  0.333256  0.250025  0.500000  1
  W  W24  1  0.416635  0.375077  0.500000  1
  W  W25  1  0.500000  0.500068  0.500000  1
  W  W26  1  0.583449  0.625035  0.500000  1
  W  W27  1  0.667153  0.749864  0.500000  1
  W  W28  1  0.750321  0.874804  0.500000  1
  W  W29  1  0.333133  -0.000179  0.500000  1
  W  W30  1  0.416604  0.124910  0.500000  1
  W  W31  1  0.500000  0.250005  0.500000  1
  W  W32  1  0.583365  0.375077  0.500000  1
  W  W33  1  0.666786  0.500150  0.500000  1
  W  W34  1  0.750318  0.625175  0.500001  1
  W  W35  1  0.833920  0.750047  0.500001  1
  W  W36  1  0.916920  0.874487  0.500000  1
  W  W37  1  0.500000  -0.000162  0.500000  1
  W  W38  1  0.583396  0.124910  0.500000  1
  W  W39  1  0.666744  0.250025  0.500000  1
  W  W40  1  0.750069  0.375211  0.500000  1
  W  W41  1  0.833501  0.500501  0.500000  1
  W  W42  1  0.917022  0.625442  0.500001  1
  W  W43  1  0.666867  -0.000179  0.500000  1
  W  W44  1  0.750167  0.124877  0.500000  1
  W  W45  1  0.833384  0.250076  0.500000  1
  W  W46  1  0.916687  0.375262  0.500000  1
  W  W47  1  0.833726  -0.000372  0.500000  1
  W  W48  1  0.916735  0.124891  0.500000  1
  S  S49  1  0.079500  0.789722  0.393501  1
  S  S50  1  0.166345  0.916107  0.389085  1
  S  S51  1  0.082954  0.542197  0.389082  1
  S  S52  1  0.166207  0.666904  0.389046  1
  S  S53  1  0.249341  0.791675  0.389083  1
  S  S54  1  0.333165  0.916501  0.389277  1
  S  S55  1  0.083328  0.291820  0.389313  1
  S  S56  1  0.166583  0.417039  0.389319  1
  S  S57  1  0.249873  0.541851  0.389197  1
  S  S58  1  0.333139  0.666675  0.389202  1
  S  S59  1  0.416428  0.791477  0.389333  1
  S  S60  1  0.500000  0.916453  0.389332  1
  S  S61  1  0.083232  0.041497  0.389216  1
  S  S62  1  0.166586  0.166650  0.389309  1
  S  S63  1  0.249944  0.291794  0.389332  1
  S  S64  1  0.333290  0.416786  0.389281  1
  S  S65  1  0.416617  0.541719  0.389257  1
  S  S66  1  0.500000  0.666604  0.389239  1
  S  S67  1  0.583572  0.791477  0.389333  1
  S  S68  1  0.666835  0.916501  0.389277  1
  S  S69  1  0.249701  0.041414  0.389344  1
  S  S70  1  0.333223  0.166597  0.389353  1
  S  S71  1  0.416635  0.291689  0.389334  1
  S  S72  1  0.500000  0.416725  0.389291  1
  S  S73  1  0.583383  0.541719  0.389257  1
  S  S74  1  0.666861  0.666675  0.389201  1
  S  S75  1  0.750659  0.791675  0.389083  1
  S  S76  1  0.833655  0.916107  0.389085  1
  S  S77  1  0.416585  0.041530  0.389339  1
  S  S78  1  0.500000  0.166606  0.389350  1
  S  S79  1  0.583365  0.291689  0.389334  1
  S  S80  1  0.666710  0.416786  0.389281  1
  S  S81  1  0.750127  0.541851  0.389197  1
  S  S82  1  0.833793  0.666904  0.389046  1
  S  S83  1  0.920500  0.789722  0.393501  1
  S  S84  1  -0.000000  0.916185  0.389053  1
  S  S85  1  0.583415  0.041530  0.389339  1
  S  S86  1  0.666777  0.166597  0.389353  1
  S  S87  1  0.750056  0.291794  0.389332  1
  S  S88  1  0.833417  0.417039  0.389319  1
  S  S89  1  0.917046  0.542196  0.389082  1
  S  S90  1  0.000000  0.670512  0.393507  1
  S  S91  1  0.750299  0.041414  0.389344  1
  S  S92  1  0.833414  0.166650  0.389309  1
  S  S93  1  0.916672  0.291820  0.389313  1
  S  S94  1  -0.000000  0.416910  0.389266  1
  S  S95  1  0.916768  0.041497  0.389217  1
  S  S96  1  -0.000000  0.166678  0.389297  1
  S  S97  1  0.079500  0.789722  0.606498  1
  S  S98  1  0.166345  0.916107  0.610915  1
  S  S99  1  0.082954  0.542197  0.610918  1
  S  S100  1  0.166207  0.666904  0.610954  1
  S  S101  1  0.249341  0.791675  0.610917  1
  S  S102  1  0.333165  0.916501  0.610723  1
  S  S103  1  0.083328  0.291820  0.610687  1
  S  S104  1  0.166583  0.417039  0.610681  1
  S  S105  1  0.249873  0.541851  0.610803  1
  S  S106  1  0.333139  0.666675  0.610798  1
  S  S107  1  0.416428  0.791477  0.610667  1
  S  S108  1  0.500000  0.916453  0.610668  1
  S  S109  1  0.083232  0.041497  0.610783  1
  S  S110  1  0.166586  0.166650  0.610691  1
  S  S111  1  0.249944  0.291794  0.610668  1
  S  S112  1  0.333290  0.416786  0.610719  1
  S  S113  1  0.416617  0.541719  0.610743  1
  S  S114  1  0.500000  0.666604  0.610761  1
  S  S115  1  0.583572  0.791477  0.610667  1
  S  S116  1  0.666835  0.916501  0.610723  1
  S  S117  1  0.249701  0.041414  0.610656  1
  S  S118  1  0.333223  0.166597  0.610647  1
  S  S119  1  0.416635  0.291689  0.610666  1
  S  S120  1  0.500000  0.416725  0.610709  1
  S  S121  1  0.583383  0.541719  0.610743  1
  S  S122  1  0.666861  0.666675  0.610798  1
  S  S123  1  0.750660  0.791675  0.610917  1
  S  S124  1  0.833655  0.916107  0.610915  1
  S  S125  1  0.416585  0.041530  0.610661  1
  S  S126  1  0.500000  0.166606  0.610650  1
  S  S127  1  0.583365  0.291689  0.610666  1
  S  S128  1  0.666710  0.416786  0.610719  1
  S  S129  1  0.750127  0.541851  0.610802  1
  S  S130  1  0.833793  0.666904  0.610954  1
  S  S131  1  0.920500  0.789722  0.606498  1
  S  S132  1  0.000000  0.916185  0.610947  1
  S  S133  1  0.583415  0.041530  0.610661  1
  S  S134  1  0.666777  0.166597  0.610647  1
  S  S135  1  0.750056  0.291794  0.610668  1
  S  S136  1  0.833417  0.417039  0.610681  1
  S  S137  1  0.917046  0.542197  0.610917  1
  S  S138  1  -0.000000  0.670511  0.606493  1
  S  S139  1  0.750299  0.041414  0.610656  1
  S  S140  1  0.833414  0.166650  0.610691  1
  S  S141  1  0.916672  0.291820  0.610687  1
  S  S142  1  -0.000000  0.416910  0.610734  1
  S  S143  1  0.916768  0.041497  0.610783  1
  S  S144  1  -0.000000  0.166678  0.610703  1
