# generated using pymatgen
data_MnW48S95
_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   MnW48S95
_chemical_formula_sum   'Mn1 W48 S95'
_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  0.083237  0.808646  0.368133  1
  W  W2  1  0.003508  0.749996  0.507499  1
  W  W3  1  0.083343  0.875769  0.513537  1
  W  W4  1  -0.000035  0.500284  0.500725  1
  W  W5  1  0.083332  0.626338  0.504173  1
  W  W6  1  0.163152  0.750007  0.507488  1
  W  W7  1  0.248745  0.874302  0.504293  1
  W  W8  1  0.000066  0.250079  0.499190  1
  W  W9  1  0.083334  0.375272  0.499764  1
  W  W10  1  0.166702  0.500285  0.500724  1
  W  W11  1  0.249319  0.625588  0.501003  1
  W  W12  1  0.332074  0.749891  0.500273  1
  W  W13  1  0.416285  0.874386  0.499596  1
  W  W14  1  0.000553  -0.000493  0.502358  1
  W  W15  1  0.083334  0.124990  0.500110  1
  W  W16  1  0.166602  0.250079  0.499190  1
  W  W17  1  0.249891  0.375125  0.499166  1
  W  W18  1  0.333145  0.500233  0.499132  1
  W  W19  1  0.416422  0.624916  0.498804  1
  W  W20  1  0.499613  0.749691  0.498344  1
  W  W21  1  0.583335  0.874507  0.498450  1
  W  W22  1  0.166118  -0.000493  0.502363  1
  W  W23  1  0.249826  0.124811  0.499482  1
  W  W24  1  0.333214  0.249925  0.498539  1
  W  W25  1  0.416569  0.374950  0.498339  1
  W  W26  1  0.499908  0.499926  0.498308  1
  W  W27  1  0.583333  0.624855  0.498158  1
  W  W28  1  0.667055  0.749690  0.498341  1
  W  W29  1  0.750384  0.874385  0.499593  1
  W  W30  1  0.332933  -0.000416  0.500363  1
  W  W31  1  0.416504  0.124651  0.498674  1
  W  W32  1  0.499936  0.249768  0.498030  1
  W  W33  1  0.583334  0.374889  0.498059  1
  W  W34  1  0.666758  0.499926  0.498308  1
  W  W35  1  0.750245  0.624915  0.498805  1
  W  W36  1  0.834593  0.749889  0.500273  1
  W  W37  1  0.917923  0.874300  0.504291  1
  W  W38  1  0.499841  -0.000514  0.498804  1
  W  W39  1  0.583335  0.124629  0.498221  1
  W  W40  1  0.666732  0.249768  0.498029  1
  W  W41  1  0.750098  0.374950  0.498339  1
  W  W42  1  0.833522  0.500232  0.499134  1
  W  W43  1  0.917347  0.625586  0.501007  1
  W  W44  1  0.666827  -0.000514  0.498803  1
  W  W45  1  0.750164  0.124650  0.498672  1
  W  W46  1  0.833454  0.249924  0.498538  1
  W  W47  1  0.916777  0.375125  0.499166  1
  W  W48  1  0.833737  -0.000418  0.500360  1
  W  W49  1  0.916842  0.124811  0.499480  1
  S  S50  1  0.164336  0.913165  0.394277  1
  S  S51  1  0.083333  0.543325  0.391578  1
  S  S52  1  0.164086  0.669109  0.392854  1
  S  S53  1  0.244389  0.791745  0.392846  1
  S  S54  1  0.331409  0.915634  0.390992  1
  S  S55  1  0.083334  0.292012  0.388618  1
  S  S56  1  0.166402  0.417310  0.389134  1
  S  S57  1  0.249159  0.542481  0.389545  1
  S  S58  1  0.332161  0.666902  0.389223  1
  S  S59  1  0.415155  0.791337  0.388539  1
  S  S60  1  0.499404  0.916061  0.388209  1
  S  S61  1  0.083336  0.040934  0.390837  1
  S  S62  1  0.166456  0.166427  0.388813  1
  S  S63  1  0.249692  0.291796  0.388178  1
  S  S64  1  0.332920  0.416925  0.388165  1
  S  S65  1  0.416214  0.541692  0.387906  1
  S  S66  1  0.499602  0.666456  0.387610  1
  S  S67  1  0.583333  0.791249  0.387648  1
  S  S68  1  0.667264  0.916061  0.388207  1
  S  S69  1  0.248976  0.040609  0.390081  1
  S  S70  1  0.332926  0.166266  0.388158  1
  S  S71  1  0.416409  0.291544  0.387529  1
  S  S72  1  0.499831  0.416602  0.387468  1
  S  S73  1  0.583333  0.541517  0.387495  1
  S  S74  1  0.667065  0.666455  0.387609  1
  S  S75  1  0.751513  0.791335  0.388537  1
  S  S76  1  0.835260  0.915633  0.390989  1
  S  S77  1  0.415926  0.040900  0.388570  1
  S  S78  1  0.499773  0.166176  0.387559  1
  S  S79  1  0.583334  0.291451  0.387293  1
  S  S80  1  0.666837  0.416601  0.387469  1
  S  S81  1  0.750453  0.541691  0.387907  1
  S  S82  1  0.834505  0.666899  0.389223  1
  S  S83  1  0.922280  0.791742  0.392840  1
  S  S84  1  0.002340  0.913156  0.394271  1
  S  S85  1  0.583334  0.041007  0.387932  1
  S  S86  1  0.666895  0.166176  0.387558  1
  S  S87  1  0.750258  0.291544  0.387529  1
  S  S88  1  0.833747  0.416925  0.388165  1
  S  S89  1  0.917508  0.542480  0.389549  1
  S  S90  1  0.002577  0.669104  0.392853  1
  S  S91  1  0.750743  0.040898  0.388568  1
  S  S92  1  0.833742  0.166265  0.388157  1
  S  S93  1  0.916977  0.291796  0.388178  1
  S  S94  1  0.000265  0.417310  0.389135  1
  S  S95  1  0.917693  0.040609  0.390078  1
  S  S96  1  0.000213  0.166428  0.388812  1
  S  S97  1  0.083333  0.791719  0.621295  1
  S  S98  1  0.168964  0.918221  0.618340  1
  S  S99  1  0.083334  0.541178  0.612341  1
  S  S100  1  0.167613  0.666442  0.615626  1
  S  S101  1  0.249898  0.790688  0.614505  1
  S  S102  1  0.334263  0.916475  0.611705  1
  S  S103  1  0.083334  0.291701  0.610088  1
  S  S104  1  0.166883  0.416490  0.610691  1
  S  S105  1  0.250451  0.541671  0.610981  1
  S  S106  1  0.333736  0.666592  0.610480  1
  S  S107  1  0.416594  0.791014  0.609967  1
  S  S108  1  0.500234  0.916143  0.609539  1
  S  S109  1  0.083333  0.042391  0.612396  1
  S  S110  1  0.166836  0.166947  0.610304  1
  S  S111  1  0.250152  0.291640  0.609664  1
  S  S112  1  0.333538  0.416636  0.609526  1
  S  S113  1  0.416880  0.541586  0.609494  1
  S  S114  1  0.500086  0.666441  0.609104  1
  S  S115  1  0.583336  0.791140  0.608923  1
  S  S116  1  0.666437  0.916143  0.609537  1
  S  S117  1  0.250198  0.042095  0.611276  1
  S  S118  1  0.333503  0.166709  0.609529  1
  S  S119  1  0.416784  0.291529  0.608969  1
  S  S120  1  0.500052  0.416501  0.608944  1
  S  S121  1  0.583333  0.541538  0.608964  1
  S  S122  1  0.666581  0.666441  0.609104  1
  S  S123  1  0.750074  0.791014  0.609965  1
  S  S124  1  0.832409  0.916475  0.611703  1
  S  S125  1  0.416962  0.041539  0.609932  1
  S  S126  1  0.500079  0.166496  0.608926  1
  S  S127  1  0.583334  0.291478  0.608681  1
  S  S128  1  0.666615  0.416501  0.608945  1
  S  S129  1  0.749786  0.541584  0.609496  1
  S  S130  1  0.832929  0.666592  0.610482  1
  S  S131  1  0.916765  0.790691  0.614507  1
  S  S132  1  -0.002290  0.918218  0.618331  1
  S  S133  1  0.583335  0.041371  0.609187  1
  S  S134  1  0.666590  0.166496  0.608925  1
  S  S135  1  0.749884  0.291529  0.608969  1
  S  S136  1  0.833130  0.416634  0.609528  1
  S  S137  1  0.916216  0.541668  0.610983  1
  S  S138  1  -0.000948  0.666431  0.615638  1
  S  S139  1  0.749708  0.041538  0.609930  1
  S  S140  1  0.833165  0.166708  0.609528  1
  S  S141  1  0.916515  0.291639  0.609664  1
  S  S142  1  -0.000215  0.416490  0.610692  1
  S  S143  1  0.916474  0.042093  0.611272  1
  S  S144  1  -0.000168  0.166945  0.610304  1
