# 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  0.009448  0.745196  0.500001  1
  W  W2  1  0.084614  0.876556  0.500002  1
  W  W3  1  -0.000111  0.499183  0.499998  1
  W  W4  1  0.084498  0.623243  0.500000  1
  W  W5  1  0.168865  0.749935  0.500001  1
  W  W6  1  0.250513  0.875376  0.500003  1
  W  W7  1  -0.000064  0.249373  0.499998  1
  W  W8  1  0.083013  0.374632  0.499996  1
  W  W9  1  0.165921  0.499681  0.499997  1
  W  W10  1  0.249509  0.625311  0.500000  1
  W  W11  1  0.333245  0.750727  0.500001  1
  W  W12  1  0.416543  0.875403  0.500002  1
  W  W13  1  -0.000208  -0.001049  0.500001  1
  W  W14  1  0.083682  0.124482  0.500001  1
  W  W15  1  0.166705  0.249125  0.499999  1
  W  W16  1  0.250314  0.375137  0.499997  1
  W  W17  1  0.333097  0.499943  0.499997  1
  W  W18  1  0.416930  0.625649  0.500000  1
  W  W19  1  0.499916  0.750339  0.499999  1
  W  W20  1  0.583060  0.875539  0.499998  1
  W  W21  1  0.167152  -0.000733  0.500001  1
  W  W22  1  0.249634  0.125006  0.500002  1
  W  W23  1  0.333219  0.250090  0.499997  1
  W  W24  1  0.416000  0.375505  0.499998  1
  W  W25  1  0.500128  0.500617  0.499996  1
  W  W26  1  0.583370  0.625710  0.499998  1
  W  W27  1  0.666326  0.750984  0.499997  1
  W  W28  1  0.748962  0.875497  0.499995  1
  W  W29  1  0.333337  -0.000137  0.500003  1
  W  W30  1  0.417070  0.125510  0.499999  1
  W  W31  1  0.499958  0.249728  0.499999  1
  W  W32  1  0.584157  0.375589  0.499997  1
  W  W33  1  0.667052  0.500104  0.499997  1
  W  W34  1  0.750775  0.625612  0.499997  1
  W  W35  1  0.831497  0.750418  0.499998  1
  W  W36  1  0.915263  0.876059  0.499999  1
  W  W37  1  0.499725  0.000247  0.499999  1
  W  W38  1  0.582710  0.125485  0.499998  1
  W  W39  1  0.666689  0.250158  0.499998  1
  W  W40  1  0.749779  0.375172  0.499997  1
  W  W41  1  0.834254  0.499838  0.499999  1
  W  W42  1  0.915668  0.623135  0.500000  1
  W  W43  1  0.666219  -0.000013  0.499996  1
  W  W44  1  0.750055  0.125069  0.499998  1
  W  W45  1  0.833224  0.249234  0.499998  1
  W  W46  1  0.917007  0.374644  0.499998  1
  W  W47  1  0.832284  -0.000347  0.499998  1
  W  W48  1  0.916193  0.124448  0.499998  1
  S  S49  1  0.083224  0.791520  0.391599  1
  S  S50  1  0.167443  0.916602  0.388383  1
  S  S51  1  0.082986  0.540887  0.388749  1
  S  S52  1  0.166517  0.666708  0.389567  1
  S  S53  1  0.250446  0.792210  0.388715  1
  S  S54  1  0.333539  0.916875  0.389258  1
  S  S55  1  0.083350  0.291107  0.389743  1
  S  S56  1  0.166517  0.416308  0.389646  1
  S  S57  1  0.249670  0.541759  0.389719  1
  S  S58  1  0.333184  0.666944  0.389663  1
  S  S59  1  0.416647  0.792044  0.389446  1
  S  S60  1  0.499753  0.917048  0.389394  1
  S  S61  1  0.083222  0.040954  0.389699  1
  S  S62  1  0.166538  0.166146  0.389265  1
  S  S63  1  0.249806  0.291610  0.389707  1
  S  S64  1  0.333108  0.416987  0.389303  1
  S  S65  1  0.416524  0.542135  0.389794  1
  S  S66  1  0.500112  0.667173  0.389429  1
  S  S67  1  0.583026  0.792212  0.389405  1
  S  S68  1  0.666005  0.917040  0.389156  1
  S  S69  1  0.250058  0.041606  0.389571  1
  S  S70  1  0.333213  0.166697  0.389691  1
  S  S71  1  0.416689  0.291942  0.389820  1
  S  S72  1  0.500062  0.417025  0.390022  1
  S  S73  1  0.583663  0.542230  0.389762  1
  S  S74  1  0.667035  0.667176  0.389665  1
  S  S75  1  0.749252  0.792385  0.388887  1
  S  S76  1  0.832219  0.916787  0.388873  1
  S  S77  1  0.416470  0.041997  0.389630  1
  S  S78  1  0.499922  0.166916  0.389166  1
  S  S79  1  0.583263  0.292010  0.389826  1
  S  S80  1  0.667058  0.417118  0.389303  1
  S  S81  1  0.750518  0.542000  0.389760  1
  S  S82  1  0.833966  0.667277  0.389790  1
  S  S83  1  0.915579  0.792138  0.390932  1
  S  S84  1  -0.000342  0.915725  0.389774  1
  S  S85  1  0.583031  0.042003  0.389646  1
  S  S86  1  0.666555  0.166774  0.389694  1
  S  S87  1  0.750144  0.291664  0.389680  1
  S  S88  1  0.833533  0.416409  0.389683  1
  S  S89  1  0.917093  0.540933  0.388450  1
  S  S90  1  0.000061  0.666715  0.391654  1
  S  S91  1  0.749473  0.041722  0.389474  1
  S  S92  1  0.833298  0.166203  0.389331  1
  S  S93  1  0.916603  0.291137  0.389674  1
  S  S94  1  0.000006  0.416077  0.389327  1
  S  S95  1  0.916438  0.040981  0.389651  1
  S  S96  1  -0.000078  0.165902  0.389782  1
  S  S97  1  0.083223  0.791520  0.608401  1
  S  S98  1  0.167443  0.916603  0.611613  1
  S  S99  1  0.082986  0.540886  0.611252  1
  S  S100  1  0.166517  0.666710  0.610434  1
  S  S101  1  0.250446  0.792210  0.611283  1
  S  S102  1  0.333538  0.916876  0.610736  1
  S  S103  1  0.083350  0.291108  0.610258  1
  S  S104  1  0.166516  0.416307  0.610354  1
  S  S105  1  0.249670  0.541758  0.610282  1
  S  S106  1  0.333183  0.666944  0.610338  1
  S  S107  1  0.416647  0.792043  0.610558  1
  S  S108  1  0.499752  0.917048  0.610606  1
  S  S109  1  0.083223  0.040954  0.610298  1
  S  S110  1  0.166539  0.166145  0.610733  1
  S  S111  1  0.249807  0.291609  0.610293  1
  S  S112  1  0.333107  0.416986  0.610698  1
  S  S113  1  0.416523  0.542135  0.610208  1
  S  S114  1  0.500112  0.667173  0.610574  1
  S  S115  1  0.583026  0.792212  0.610598  1
  S  S116  1  0.666006  0.917039  0.610849  1
  S  S117  1  0.250058  0.041605  0.610424  1
  S  S118  1  0.333214  0.166696  0.610307  1
  S  S119  1  0.416688  0.291941  0.610180  1
  S  S120  1  0.500062  0.417024  0.609981  1
  S  S121  1  0.583663  0.542229  0.610242  1
  S  S122  1  0.667035  0.667175  0.610337  1
  S  S123  1  0.749251  0.792384  0.611115  1
  S  S124  1  0.832218  0.916787  0.611129  1
  S  S125  1  0.416469  0.041996  0.610369  1
  S  S126  1  0.499921  0.166916  0.610837  1
  S  S127  1  0.583262  0.292010  0.610178  1
  S  S128  1  0.667058  0.417117  0.610699  1
  S  S129  1  0.750518  0.542001  0.610240  1
  S  S130  1  0.833965  0.667277  0.610211  1
  S  S131  1  0.915579  0.792138  0.609068  1
  S  S132  1  -0.000341  0.915725  0.610224  1
  S  S133  1  0.583030  0.042001  0.610360  1
  S  S134  1  0.666554  0.166775  0.610311  1
  S  S135  1  0.750145  0.291665  0.610324  1
  S  S136  1  0.833533  0.416409  0.610320  1
  S  S137  1  0.917094  0.540933  0.611554  1
  S  S138  1  0.000060  0.666716  0.608349  1
  S  S139  1  0.749475  0.041722  0.610530  1
  S  S140  1  0.833299  0.166202  0.610672  1
  S  S141  1  0.916603  0.291138  0.610328  1
  S  S142  1  0.000008  0.416076  0.610675  1
  S  S143  1  0.916439  0.040981  0.610349  1
  S  S144  1  -0.000078  0.165902  0.610218  1
