# 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  -0.000070  0.745474  0.500000  1
  W  W2  1  0.082395  0.876660  0.500000  1
  W  W3  1  0.000002  0.499718  0.500002  1
  W  W4  1  0.083849  0.624522  0.500002  1
  W  W5  1  0.167679  0.750239  0.500001  1
  W  W6  1  0.249732  0.874998  0.500000  1
  W  W7  1  -0.000000  0.249898  0.500000  1
  W  W8  1  0.083367  0.374833  0.500001  1
  W  W9  1  0.166429  0.500003  0.500001  1
  W  W10  1  0.249828  0.625240  0.500001  1
  W  W11  1  0.333023  0.750551  0.500000  1
  W  W12  1  0.416732  0.875198  0.500000  1
  W  W13  1  0.000000  0.000304  0.500000  1
  W  W14  1  0.083431  0.125042  0.500000  1
  W  W15  1  0.166717  0.249931  0.500000  1
  W  W16  1  0.249984  0.375006  0.500000  1
  W  W17  1  0.333245  0.500117  0.500000  1
  W  W18  1  0.416628  0.625250  0.500000  1
  W  W19  1  0.500000  0.750242  0.500001  1
  W  W20  1  0.583269  0.875198  0.500000  1
  W  W21  1  0.166784  -0.000414  0.500000  1
  W  W22  1  0.250030  0.124910  0.499999  1
  W  W23  1  0.333330  0.250012  0.500000  1
  W  W24  1  0.416626  0.375095  0.500000  1
  W  W25  1  0.500001  0.500170  0.499999  1
  W  W26  1  0.583375  0.625251  0.500001  1
  W  W27  1  0.666975  0.750547  0.500002  1
  W  W28  1  0.750264  0.875003  0.500001  1
  W  W29  1  0.333325  0.000152  0.500000  1
  W  W30  1  0.416707  0.125079  0.500000  1
  W  W31  1  0.500000  0.250078  0.500000  1
  W  W32  1  0.583375  0.375096  0.500000  1
  W  W33  1  0.666757  0.500118  0.500001  1
  W  W34  1  0.750181  0.625244  0.500002  1
  W  W35  1  0.832342  0.750269  0.500002  1
  W  W36  1  0.917600  0.876672  0.500001  1
  W  W37  1  0.500000  0.000123  0.500000  1
  W  W38  1  0.583293  0.125079  0.500000  1
  W  W39  1  0.666670  0.250013  0.500000  1
  W  W40  1  0.750016  0.375007  0.500001  1
  W  W41  1  0.833568  0.500005  0.500002  1
  W  W42  1  0.916201  0.624529  0.500002  1
  W  W43  1  0.666676  0.000152  0.500000  1
  W  W44  1  0.749970  0.124911  0.500000  1
  W  W45  1  0.833283  0.249932  0.500000  1
  W  W46  1  0.916634  0.374833  0.500001  1
  W  W47  1  0.833214  -0.000411  0.500000  1
  W  W48  1  0.916569  0.125042  0.500000  1
  S  S49  1  0.078524  0.789165  0.395284  1
  S  S50  1  0.166375  0.916275  0.388694  1
  S  S51  1  0.083068  0.541585  0.389079  1
  S  S52  1  0.166458  0.666928  0.389359  1
  S  S53  1  0.249766  0.792135  0.388500  1
  S  S54  1  0.333263  0.916793  0.389433  1
  S  S55  1  0.083361  0.291541  0.389266  1
  S  S56  1  0.166626  0.416661  0.389281  1
  S  S57  1  0.249848  0.541830  0.389354  1
  S  S58  1  0.333244  0.667017  0.389418  1
  S  S59  1  0.416593  0.791882  0.389298  1
  S  S60  1  0.500000  0.916830  0.389207  1
  S  S61  1  0.083542  0.041771  0.389324  1
  S  S62  1  0.166750  0.166619  0.389271  1
  S  S63  1  0.250000  0.291666  0.389286  1
  S  S64  1  0.333269  0.416777  0.389304  1
  S  S65  1  0.416598  0.541861  0.389350  1
  S  S66  1  0.500002  0.666883  0.389323  1
  S  S67  1  0.583406  0.791882  0.389297  1
  S  S68  1  0.666736  0.916794  0.389430  1
  S  S69  1  0.249902  0.041539  0.389241  1
  S  S70  1  0.333335  0.166657  0.389295  1
  S  S71  1  0.416641  0.291743  0.389299  1
  S  S72  1  0.500000  0.416786  0.389329  1
  S  S73  1  0.583403  0.541861  0.389350  1
  S  S74  1  0.666762  0.667017  0.389417  1
  S  S75  1  0.750230  0.792137  0.388507  1
  S  S76  1  0.833620  0.916281  0.388692  1
  S  S77  1  0.416673  0.041759  0.389262  1
  S  S78  1  0.500000  0.166752  0.389258  1
  S  S79  1  0.583359  0.291743  0.389299  1
  S  S80  1  0.666731  0.416777  0.389304  1
  S  S81  1  0.750155  0.541832  0.389353  1
  S  S82  1  0.833564  0.666940  0.389369  1
  S  S83  1  0.921435  0.789197  0.395248  1
  S  S84  1  0.000001  0.917470  0.388640  1
  S  S85  1  0.583327  0.041759  0.389262  1
  S  S86  1  0.666664  0.166658  0.389295  1
  S  S87  1  0.750000  0.291667  0.389286  1
  S  S88  1  0.833374  0.416661  0.389281  1
  S  S89  1  0.916936  0.541587  0.389085  1
  S  S90  1  0.000009  0.667369  0.391187  1
  S  S91  1  0.750097  0.041540  0.389241  1
  S  S92  1  0.833250  0.166619  0.389271  1
  S  S93  1  0.916639  0.291541  0.389266  1
  S  S94  1  0.000000  0.416400  0.389247  1
  S  S95  1  0.916458  0.041771  0.389324  1
  S  S96  1  0.000000  0.166592  0.389289  1
  S  S97  1  0.078524  0.789164  0.604716  1
  S  S98  1  0.166375  0.916275  0.611306  1
  S  S99  1  0.083067  0.541586  0.610919  1
  S  S100  1  0.166457  0.666928  0.610640  1
  S  S101  1  0.249766  0.792134  0.611500  1
  S  S102  1  0.333263  0.916793  0.610568  1
  S  S103  1  0.083361  0.291541  0.610734  1
  S  S104  1  0.166626  0.416661  0.610719  1
  S  S105  1  0.249848  0.541830  0.610645  1
  S  S106  1  0.333244  0.667017  0.610582  1
  S  S107  1  0.416593  0.791882  0.610702  1
  S  S108  1  0.500000  0.916830  0.610793  1
  S  S109  1  0.083542  0.041771  0.610676  1
  S  S110  1  0.166750  0.166619  0.610729  1
  S  S111  1  0.250000  0.291666  0.610714  1
  S  S112  1  0.333269  0.416777  0.610696  1
  S  S113  1  0.416598  0.541861  0.610650  1
  S  S114  1  0.500002  0.666883  0.610676  1
  S  S115  1  0.583406  0.791882  0.610702  1
  S  S116  1  0.666735  0.916795  0.610570  1
  S  S117  1  0.249902  0.041539  0.610759  1
  S  S118  1  0.333335  0.166657  0.610705  1
  S  S119  1  0.416641  0.291743  0.610701  1
  S  S120  1  0.500000  0.416787  0.610671  1
  S  S121  1  0.583403  0.541861  0.610649  1
  S  S122  1  0.666762  0.667017  0.610581  1
  S  S123  1  0.750230  0.792137  0.611492  1
  S  S124  1  0.833620  0.916281  0.611307  1
  S  S125  1  0.416673  0.041759  0.610739  1
  S  S126  1  0.500000  0.166752  0.610742  1
  S  S127  1  0.583359  0.291743  0.610701  1
  S  S128  1  0.666731  0.416778  0.610695  1
  S  S129  1  0.750155  0.541832  0.610645  1
  S  S130  1  0.833564  0.666940  0.610628  1
  S  S131  1  0.921435  0.789196  0.604751  1
  S  S132  1  0.000001  0.917470  0.611360  1
  S  S133  1  0.583327  0.041759  0.610738  1
  S  S134  1  0.666664  0.166658  0.610705  1
  S  S135  1  0.750000  0.291667  0.610714  1
  S  S136  1  0.833374  0.416661  0.610718  1
  S  S137  1  0.916936  0.541587  0.610913  1
  S  S138  1  0.000010  0.667370  0.608811  1
  S  S139  1  0.750097  0.041540  0.610760  1
  S  S140  1  0.833250  0.166619  0.610729  1
  S  S141  1  0.916639  0.291541  0.610734  1
  S  S142  1  0.000000  0.416400  0.610752  1
  S  S143  1  0.916458  0.041771  0.610676  1
  S  S144  1  0.000000  0.166592  0.610711  1
