# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.54264831
_cell_length_b   16.46980102
_cell_length_c   49.84739751
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.07861359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe486 C162'
_cell_volume   14429.9414721
_cell_formula_units_Z   162
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
  Fe  Fe1  1  0.603323  0.447444  0.298694  1
  Fe  Fe2  1  0.936656  0.114111  0.298694  1
  Fe  Fe3  1  0.991413  0.464696  0.282677  1
  Fe  Fe4  1  0.216705  0.422917  0.315115  1
  Fe  Fe5  1  0.550038  0.089584  0.315115  1
  Fe  Fe6  1  0.883371  0.756250  0.315115  1
  Fe  Fe7  1  0.269990  0.780778  0.298694  1
  Fe  Fe8  1  0.324747  0.131362  0.282677  1
  Fe  Fe9  1  0.658080  0.798029  0.282677  1
  Fe  Fe10  1  0.473549  0.278854  0.301262  1
  Fe  Fe11  1  0.806882  0.945521  0.301262  1
  Fe  Fe12  1  0.859193  0.299436  0.284657  1
  Fe  Fe13  1  0.086379  0.253065  0.318009  1
  Fe  Fe14  1  0.419713  0.919732  0.318009  1
  Fe  Fe15  1  0.753046  0.586398  0.318009  1
  Fe  Fe16  1  0.140215  0.612188  0.301262  1
  Fe  Fe17  1  0.192527  0.966103  0.284657  1
  Fe  Fe18  1  0.525860  0.632769  0.284657  1
  Fe  Fe19  1  0.602643  0.283095  0.298766  1
  Fe  Fe20  1  0.935976  0.949762  0.298766  1
  Fe  Fe21  1  0.986057  0.310088  0.282344  1
  Fe  Fe22  1  0.219203  0.258004  0.314834  1
  Fe  Fe23  1  0.552537  0.924670  0.314834  1
  Fe  Fe24  1  0.885870  0.591337  0.314834  1
  Fe  Fe25  1  0.269310  0.616428  0.298766  1
  Fe  Fe26  1  0.319390  0.976754  0.282344  1
  Fe  Fe27  1  0.652723  0.643421  0.282344  1
  Fe  Fe28  1  0.347652  0.434935  0.308153  1
  Fe  Fe29  1  0.680985  0.101601  0.308153  1
  Fe  Fe30  1  0.734157  0.457446  0.291738  1
  Fe  Fe31  1  0.961553  0.412031  0.325131  1
  Fe  Fe32  1  0.294886  0.078698  0.325131  1
  Fe  Fe33  1  0.628220  0.745365  0.325131  1
  Fe  Fe34  1  0.014318  0.768268  0.308153  1
  Fe  Fe35  1  0.067491  0.124112  0.291738  1
  Fe  Fe36  1  0.400824  0.790779  0.291738  1
  Fe  Fe37  1  0.471854  0.437568  0.302169  1
  Fe  Fe38  1  0.805187  0.104235  0.302169  1
  Fe  Fe39  1  0.860293  0.457746  0.285889  1
  Fe  Fe40  1  0.086336  0.413914  0.319204  1
  Fe  Fe41  1  0.419670  0.080580  0.319204  1
  Fe  Fe42  1  0.753003  0.747247  0.319204  1
  Fe  Fe43  1  0.138521  0.770902  0.302169  1
  Fe  Fe44  1  0.193627  0.124413  0.285889  1
  Fe  Fe45  1  0.526960  0.791080  0.285889  1
  Fe  Fe46  1  0.343479  0.262551  0.308593  1
  Fe  Fe47  1  0.676812  0.929218  0.308593  1
  Fe  Fe48  1  0.729169  0.285627  0.292268  1
  Fe  Fe49  1  0.117255  0.304239  0.275954  1
  Fe  Fe50  1  0.450588  0.970906  0.275954  1
  Fe  Fe51  1  0.783922  0.637572  0.275954  1
  Fe  Fe52  1  0.010145  0.595884  0.308593  1
  Fe  Fe53  1  0.062502  0.952294  0.292268  1
  Fe  Fe54  1  0.395836  0.618960  0.292268  1
  Fe  Fe55  1  0.443826  0.379323  0.348284  1
  Fe  Fe56  1  0.777160  0.045990  0.348284  1
  Fe  Fe57  1  0.831151  0.400109  0.332068  1
  Fe  Fe58  1  0.057453  0.357788  0.365514  1
  Fe  Fe59  1  0.390786  0.024455  0.365514  1
  Fe  Fe60  1  0.724119  0.691121  0.365514  1
  Fe  Fe61  1  0.110493  0.712656  0.348284  1
  Fe  Fe62  1  0.164484  0.066775  0.332068  1
  Fe  Fe63  1  0.497818  0.733442  0.332068  1
  Fe  Fe64  1  0.312875  0.209147  0.351256  1
  Fe  Fe65  1  0.646208  0.875814  0.351256  1
  Fe  Fe66  1  0.699141  0.230878  0.334522  1
  Fe  Fe67  1  0.926044  0.187096  0.367835  1
  Fe  Fe68  1  0.259377  0.853763  0.367835  1
  Fe  Fe69  1  0.592711  0.520430  0.367835  1
  Fe  Fe70  1  0.979542  0.542480  0.351256  1
  Fe  Fe71  1  0.032474  0.897544  0.334522  1
  Fe  Fe72  1  0.365808  0.564211  0.334522  1
  Fe  Fe73  1  0.446966  0.214180  0.347843  1
  Fe  Fe74  1  0.780299  0.880847  0.347843  1
  Fe  Fe75  1  0.833515  0.235944  0.331087  1
  Fe  Fe76  1  0.061149  0.191091  0.364746  1
  Fe  Fe77  1  0.394482  0.857758  0.364746  1
  Fe  Fe78  1  0.727815  0.524424  0.364746  1
  Fe  Fe79  1  0.113633  0.547513  0.347843  1
  Fe  Fe80  1  0.166848  0.902611  0.331087  1
  Fe  Fe81  1  0.500182  0.569278  0.331087  1
  Fe  Fe82  1  0.188155  0.367404  0.357095  1
  Fe  Fe83  1  0.521488  0.034071  0.357095  1
  Fe  Fe84  1  0.574513  0.389362  0.340535  1
  Fe  Fe85  1  0.801451  0.346061  0.374056  1
  Fe  Fe86  1  0.134784  0.012727  0.374056  1
  Fe  Fe87  1  0.468118  0.679394  0.374056  1
  Fe  Fe88  1  0.854822  0.700738  0.357095  1
  Fe  Fe89  1  0.907847  0.056028  0.340535  1
  Fe  Fe90  1  0.241180  0.722695  0.340535  1
  Fe  Fe91  1  0.309308  0.375020  0.351913  1
  Fe  Fe92  1  0.642641  0.041687  0.351913  1
  Fe  Fe93  1  0.695094  0.397748  0.335294  1
  Fe  Fe94  1  0.923153  0.352785  0.368936  1
  Fe  Fe95  1  0.256487  0.019452  0.368936  1
  Fe  Fe96  1  0.589820  0.686118  0.368936  1
  Fe  Fe97  1  0.975975  0.708354  0.351913  1
  Fe  Fe98  1  0.028428  0.064414  0.335294  1
  Fe  Fe99  1  0.361761  0.731081  0.335294  1
  Fe  Fe100  1  0.182322  0.198669  0.359446  1
  Fe  Fe101  1  0.515656  0.865335  0.359446  1
  Fe  Fe102  1  0.568628  0.221082  0.342472  1
  Fe  Fe103  1  0.954981  0.243128  0.326068  1
  Fe  Fe104  1  0.288314  0.909794  0.326068  1
  Fe  Fe105  1  0.621648  0.576461  0.326068  1
  Fe  Fe106  1  0.848989  0.532002  0.359446  1
  Fe  Fe107  1  0.901962  0.887748  0.342472  1
  Fe  Fe108  1  0.235295  0.554415  0.342472  1
  Fe  Fe109  1  0.284002  0.314220  0.398863  1
  Fe  Fe110  1  0.617335  0.980886  0.398863  1
  Fe  Fe111  1  0.670861  0.335312  0.382223  1
  Fe  Fe112  1  0.897215  0.292307  0.415388  1
  Fe  Fe113  1  0.230549  0.958974  0.415388  1
  Fe  Fe114  1  0.563882  0.625640  0.415388  1
  Fe  Fe115  1  0.950668  0.647553  0.398863  1
  Fe  Fe116  1  0.004194  0.001979  0.382223  1
  Fe  Fe117  1  0.337528  0.668645  0.382223  1
  Fe  Fe118  1  0.152520  0.144215  0.401295  1
  Fe  Fe119  1  0.485854  0.810881  0.401295  1
  Fe  Fe120  1  0.539378  0.165987  0.384547  1
  Fe  Fe121  1  0.765649  0.122567  0.417758  1
  Fe  Fe122  1  0.098982  0.789234  0.417758  1
  Fe  Fe123  1  0.432315  0.455901  0.417758  1
  Fe  Fe124  1  0.819187  0.477548  0.401295  1
  Fe  Fe125  1  0.872712  0.832654  0.384547  1
  Fe  Fe126  1  0.206045  0.499321  0.384547  1
  Fe  Fe127  1  0.286842  0.148706  0.397845  1
  Fe  Fe128  1  0.620175  0.815372  0.397845  1
  Fe  Fe129  1  0.673698  0.170309  0.381081  1
  Fe  Fe130  1  0.900408  0.126781  0.414499  1
  Fe  Fe131  1  0.233742  0.793448  0.414499  1
  Fe  Fe132  1  0.567075  0.460115  0.414499  1
  Fe  Fe133  1  0.953509  0.482039  0.397845  1
  Fe  Fe134  1  0.007032  0.836976  0.381081  1
  Fe  Fe135  1  0.340365  0.503642  0.381081  1
  Fe  Fe136  1  0.027866  0.303033  0.407580  1
  Fe  Fe137  1  0.361199  0.969700  0.407580  1
  Fe  Fe138  1  0.414671  0.324319  0.390516  1
  Fe  Fe139  1  0.640960  0.281326  0.424084  1
  Fe  Fe140  1  0.974293  0.947992  0.424084  1
  Fe  Fe141  1  0.307626  0.614659  0.424084  1
  Fe  Fe142  1  0.694533  0.636366  0.407580  1
  Fe  Fe143  1  0.748004  0.990986  0.390516  1
  Fe  Fe144  1  0.081337  0.657653  0.390516  1
  Fe  Fe145  1  0.149668  0.309646  0.402193  1
  Fe  Fe146  1  0.483001  0.976312  0.402193  1
  Fe  Fe147  1  0.535829  0.331938  0.385387  1
  Fe  Fe148  1  0.762994  0.287823  0.418814  1
  Fe  Fe149  1  0.096327  0.954489  0.418814  1
  Fe  Fe150  1  0.429661  0.621156  0.418814  1
  Fe  Fe151  1  0.816334  0.642979  0.402193  1
  Fe  Fe152  1  0.869162  0.998604  0.385387  1
  Fe  Fe153  1  0.202496  0.665271  0.385387  1
  Fe  Fe154  1  0.022238  0.133699  0.409127  1
  Fe  Fe155  1  0.355572  0.800366  0.409127  1
  Fe  Fe156  1  0.408616  0.155559  0.392648  1
  Fe  Fe157  1  0.795407  0.177216  0.375789  1
  Fe  Fe158  1  0.128740  0.843883  0.375789  1
  Fe  Fe159  1  0.462074  0.510550  0.375789  1
  Fe  Fe160  1  0.688905  0.467033  0.409127  1
  Fe  Fe161  1  0.741950  0.822225  0.392648  1
  Fe  Fe162  1  0.075283  0.488892  0.392648  1
  Fe  Fe163  1  0.123634  0.249234  0.448766  1
  Fe  Fe164  1  0.456968  0.915901  0.448766  1
  Fe  Fe165  1  0.510493  0.270749  0.432132  1
  Fe  Fe166  1  0.736972  0.227256  0.465354  1
  Fe  Fe167  1  0.070305  0.893922  0.465354  1
  Fe  Fe168  1  0.403638  0.560589  0.465354  1
  Fe  Fe169  1  0.790301  0.582568  0.448766  1
  Fe  Fe170  1  0.843826  0.937415  0.432132  1
  Fe  Fe171  1  0.177160  0.604082  0.432132  1
  Fe  Fe172  1  0.992277  0.079086  0.451193  1
  Fe  Fe173  1  0.325610  0.745753  0.451193  1
  Fe  Fe174  1  0.379038  0.101103  0.434576  1
  Fe  Fe175  1  0.605521  0.057705  0.467834  1
  Fe  Fe176  1  0.938854  0.724372  0.467834  1
  Fe  Fe177  1  0.272187  0.391038  0.467834  1
  Fe  Fe178  1  0.658943  0.412420  0.451193  1
  Fe  Fe179  1  0.712372  0.767770  0.434576  1
  Fe  Fe180  1  0.045705  0.434437  0.434576  1
  Fe  Fe181  1  0.126819  0.083507  0.447906  1
  Fe  Fe182  1  0.460152  0.750174  0.447906  1
  Fe  Fe183  1  0.513559  0.105276  0.431082  1
  Fe  Fe184  1  0.740036  0.061986  0.464492  1
  Fe  Fe185  1  0.073369  0.728652  0.464492  1
  Fe  Fe186  1  0.406702  0.395319  0.464492  1
  Fe  Fe187  1  0.793486  0.416841  0.447906  1
  Fe  Fe188  1  0.846893  0.771942  0.431082  1
  Fe  Fe189  1  0.180226  0.438609  0.431082  1
  Fe  Fe190  1  0.867645  0.237909  0.457380  1
  Fe  Fe191  1  0.200978  0.904576  0.457380  1
  Fe  Fe192  1  0.254324  0.259666  0.440750  1
  Fe  Fe193  1  0.480822  0.216342  0.474036  1
  Fe  Fe194  1  0.814155  0.883009  0.474036  1
  Fe  Fe195  1  0.147489  0.549675  0.474036  1
  Fe  Fe196  1  0.534312  0.571243  0.457380  1
  Fe  Fe197  1  0.587658  0.926333  0.440750  1
  Fe  Fe198  1  0.920991  0.592999  0.440750  1
  Fe  Fe199  1  0.989274  0.244737  0.452206  1
  Fe  Fe200  1  0.322607  0.911403  0.452206  1
  Fe  Fe201  1  0.376089  0.266513  0.435445  1
  Fe  Fe202  1  0.602665  0.223038  0.468771  1
  Fe  Fe203  1  0.935999  0.889704  0.468771  1
  Fe  Fe204  1  0.269332  0.556371  0.468771  1
  Fe  Fe205  1  0.655940  0.578070  0.452206  1
  Fe  Fe206  1  0.709423  0.933180  0.435445  1
  Fe  Fe207  1  0.042756  0.599847  0.435445  1
  Fe  Fe208  1  0.861704  0.068815  0.459183  1
  Fe  Fe209  1  0.195037  0.735481  0.459183  1
  Fe  Fe210  1  0.248317  0.090550  0.442666  1
  Fe  Fe211  1  0.635451  0.111948  0.425693  1
  Fe  Fe212  1  0.968784  0.778615  0.425693  1
  Fe  Fe213  1  0.302118  0.445282  0.425693  1
  Fe  Fe214  1  0.528371  0.402148  0.459183  1
  Fe  Fe215  1  0.581651  0.757217  0.442666  1
  Fe  Fe216  1  0.914984  0.423883  0.442666  1
  Fe  Fe217  1  0.963461  0.184065  0.498730  1
  Fe  Fe218  1  0.296794  0.850731  0.498730  1
  Fe  Fe219  1  0.350160  0.205886  0.482112  1
  Fe  Fe220  1  0.576742  0.162390  0.515398  1
  Fe  Fe221  1  0.910075  0.829057  0.515398  1
  Fe  Fe222  1  0.243408  0.495724  0.515398  1
  Fe  Fe223  1  0.630127  0.517398  0.498730  1
  Fe  Fe224  1  0.683493  0.872553  0.482112  1
  Fe  Fe225  1  0.016827  0.539220  0.482112  1
  Fe  Fe226  1  0.832083  0.014200  0.501204  1
  Fe  Fe227  1  0.165416  0.680867  0.501204  1
  Fe  Fe228  1  0.218776  0.035916  0.484584  1
  Fe  Fe229  1  0.445309  0.992663  0.517941  1
  Fe  Fe230  1  0.778643  0.659330  0.517941  1
  Fe  Fe231  1  0.111976  0.325997  0.517941  1
  Fe  Fe232  1  0.498749  0.347534  0.501204  1
  Fe  Fe233  1  0.552109  0.702583  0.484584  1
  Fe  Fe234  1  0.885443  0.369249  0.484584  1
  Fe  Fe235  1  0.966523  0.018603  0.497818  1
  Fe  Fe236  1  0.299856  0.685269  0.497818  1
  Fe  Fe237  1  0.353170  0.040394  0.481209  1
  Fe  Fe238  1  0.579656  0.996932  0.514435  1
  Fe  Fe239  1  0.912990  0.663598  0.514435  1
  Fe  Fe240  1  0.246323  0.330265  0.514435  1
  Fe  Fe241  1  0.633189  0.351936  0.497818  1
  Fe  Fe242  1  0.686503  0.707060  0.481209  1
  Fe  Fe243  1  0.019837  0.373727  0.481209  1
  Fe  Fe244  1  0.707445  0.172953  0.507336  1
  Fe  Fe245  1  0.040778  0.839619  0.507336  1
  Fe  Fe246  1  0.094109  0.194636  0.490772  1
  Fe  Fe247  1  0.320628  0.151287  0.524066  1
  Fe  Fe248  1  0.653961  0.817953  0.524066  1
  Fe  Fe249  1  0.987295  0.484620  0.524066  1
  Fe  Fe250  1  0.374111  0.506286  0.507336  1
  Fe  Fe251  1  0.427443  0.861303  0.490772  1
  Fe  Fe252  1  0.760776  0.527969  0.490772  1
  Fe  Fe253  1  0.829169  0.179750  0.502157  1
  Fe  Fe254  1  0.162502  0.846417  0.502157  1
  Fe  Fe255  1  0.215808  0.201421  0.485503  1
  Fe  Fe256  1  0.442370  0.158051  0.518790  1
  Fe  Fe257  1  0.775703  0.824717  0.518790  1
  Fe  Fe258  1  0.109036  0.491384  0.518790  1
  Fe  Fe259  1  0.495835  0.513084  0.502157  1
  Fe  Fe260  1  0.549142  0.868088  0.485503  1
  Fe  Fe261  1  0.882475  0.534755  0.485503  1
  Fe  Fe262  1  0.701427  0.003914  0.509211  1
  Fe  Fe263  1  0.034760  0.670581  0.509211  1
  Fe  Fe264  1  0.088226  0.025531  0.492555  1
  Fe  Fe265  1  0.474825  0.047151  0.475952  1
  Fe  Fe266  1  0.808158  0.713818  0.475952  1
  Fe  Fe267  1  0.141491  0.380484  0.475952  1
  Fe  Fe268  1  0.368094  0.337247  0.509211  1
  Fe  Fe269  1  0.421559  0.692198  0.492555  1
  Fe  Fe270  1  0.754893  0.358864  0.492555  1
  Fe  Fe271  1  0.803239  0.119125  0.548740  1
  Fe  Fe272  1  0.136572  0.785792  0.548740  1
  Fe  Fe273  1  0.189972  0.140718  0.532136  1
  Fe  Fe274  1  0.416304  0.097655  0.565490  1
  Fe  Fe275  1  0.749637  0.764322  0.565490  1
  Fe  Fe276  1  0.082970  0.430989  0.565490  1
  Fe  Fe277  1  0.469906  0.452458  0.548740  1
  Fe  Fe278  1  0.523305  0.807384  0.532136  1
  Fe  Fe279  1  0.856639  0.474051  0.532136  1
  Fe  Fe280  1  0.671860  0.949255  0.551147  1
  Fe  Fe281  1  0.005194  0.615921  0.551147  1
  Fe  Fe282  1  0.058569  0.970881  0.534527  1
  Fe  Fe283  1  0.285098  0.927616  0.567916  1
  Fe  Fe284  1  0.618431  0.594283  0.567916  1
  Fe  Fe285  1  0.951765  0.260950  0.567916  1
  Fe  Fe286  1  0.338527  0.282588  0.551147  1
  Fe  Fe287  1  0.391902  0.637548  0.534527  1
  Fe  Fe288  1  0.725236  0.304214  0.534527  1
  Fe  Fe289  1  0.806239  0.953657  0.547786  1
  Fe  Fe290  1  0.139572  0.620324  0.547786  1
  Fe  Fe291  1  0.193033  0.975374  0.531224  1
  Fe  Fe292  1  0.419476  0.932090  0.564556  1
  Fe  Fe293  1  0.752809  0.598757  0.564556  1
  Fe  Fe294  1  0.086142  0.265423  0.564556  1
  Fe  Fe295  1  0.472905  0.286991  0.547786  1
  Fe  Fe296  1  0.526366  0.642041  0.531224  1
  Fe  Fe297  1  0.859699  0.308708  0.531224  1
  Fe  Fe298  1  0.547212  0.108072  0.557346  1
  Fe  Fe299  1  0.880546  0.774739  0.557346  1
  Fe  Fe300  1  0.933957  0.129781  0.540699  1
  Fe  Fe301  1  0.160423  0.086313  0.574100  1
  Fe  Fe302  1  0.493756  0.752979  0.574100  1
  Fe  Fe303  1  0.827090  0.419646  0.574100  1
  Fe  Fe304  1  0.213879  0.441406  0.557346  1
  Fe  Fe305  1  0.267290  0.796448  0.540699  1
  Fe  Fe306  1  0.600624  0.463114  0.540699  1
  Fe  Fe307  1  0.668952  0.114815  0.552163  1
  Fe  Fe308  1  0.002285  0.781482  0.552163  1
  Fe  Fe309  1  0.055635  0.136535  0.535535  1
  Fe  Fe310  1  0.282225  0.093162  0.568925  1
  Fe  Fe311  1  0.615558  0.759829  0.568925  1
  Fe  Fe312  1  0.948891  0.426495  0.568925  1
  Fe  Fe313  1  0.335618  0.448149  0.552163  1
  Fe  Fe314  1  0.388968  0.803201  0.535535  1
  Fe  Fe315  1  0.722302  0.469868  0.535535  1
  Fe  Fe316  1  0.541134  0.938490  0.559298  1
  Fe  Fe317  1  0.874467  0.605156  0.559298  1
  Fe  Fe318  1  0.927963  0.960552  0.542528  1
  Fe  Fe319  1  0.314674  0.982239  0.525957  1
  Fe  Fe320  1  0.648007  0.648905  0.525957  1
  Fe  Fe321  1  0.981340  0.315572  0.525957  1
  Fe  Fe322  1  0.207800  0.271823  0.559298  1
  Fe  Fe323  1  0.261297  0.627219  0.542528  1
  Fe  Fe324  1  0.594630  0.293885  0.542528  1
  Fe  Fe325  1  0.643002  0.054129  0.598586  1
  Fe  Fe326  1  0.976335  0.720795  0.598586  1
  Fe  Fe327  1  0.029775  0.075746  0.582063  1
  Fe  Fe328  1  0.256294  0.032177  0.615598  1
  Fe  Fe329  1  0.589627  0.698843  0.615598  1
  Fe  Fe330  1  0.922960  0.365510  0.615598  1
  Fe  Fe331  1  0.309669  0.387462  0.598586  1
  Fe  Fe332  1  0.363108  0.742413  0.582063  1
  Fe  Fe333  1  0.696441  0.409080  0.582063  1
  Fe  Fe334  1  0.511675  0.884167  0.601291  1
  Fe  Fe335  1  0.845009  0.550834  0.601291  1
  Fe  Fe336  1  0.898361  0.906010  0.584493  1
  Fe  Fe337  1  0.124817  0.862830  0.617937  1
  Fe  Fe338  1  0.458150  0.529497  0.617937  1
  Fe  Fe339  1  0.791484  0.196164  0.617937  1
  Fe  Fe340  1  0.178342  0.217501  0.601291  1
  Fe  Fe341  1  0.231694  0.572677  0.584493  1
  Fe  Fe342  1  0.565028  0.239343  0.584493  1
  Fe  Fe343  1  0.645752  0.888419  0.597654  1
  Fe  Fe344  1  0.979086  0.555086  0.597654  1
  Fe  Fe345  1  0.032770  0.910469  0.581133  1
  Fe  Fe346  1  0.259390  0.867225  0.614630  1
  Fe  Fe347  1  0.592724  0.533891  0.614630  1
  Fe  Fe348  1  0.926057  0.200558  0.614630  1
  Fe  Fe349  1  0.312419  0.221753  0.597654  1
  Fe  Fe350  1  0.366104  0.577136  0.581133  1
  Fe  Fe351  1  0.699437  0.243802  0.581133  1
  Fe  Fe352  1  0.386877  0.042513  0.607446  1
  Fe  Fe353  1  0.720211  0.709179  0.607446  1
  Fe  Fe354  1  0.773761  0.064984  0.590679  1
  Fe  Fe355  1  0.000320  0.022032  0.623916  1
  Fe  Fe356  1  0.333653  0.688699  0.623916  1
  Fe  Fe357  1  0.666986  0.355366  0.623916  1
  Fe  Fe358  1  0.053544  0.375846  0.607446  1
  Fe  Fe359  1  0.107094  0.731651  0.590679  1
  Fe  Fe360  1  0.440428  0.398318  0.590679  1
  Fe  Fe361  1  0.508580  0.049380  0.602066  1
  Fe  Fe362  1  0.841914  0.716046  0.602066  1
  Fe  Fe363  1  0.895615  0.071687  0.585553  1
  Fe  Fe364  1  0.122046  0.028341  0.618897  1
  Fe  Fe365  1  0.455380  0.695008  0.618897  1
  Fe  Fe366  1  0.788713  0.361675  0.618897  1
  Fe  Fe367  1  0.175247  0.382713  0.602066  1
  Fe  Fe368  1  0.228949  0.738353  0.585553  1
  Fe  Fe369  1  0.562282  0.405020  0.585553  1
  Fe  Fe370  1  0.380967  0.873174  0.609370  1
  Fe  Fe371  1  0.714300  0.539840  0.609370  1
  Fe  Fe372  1  0.767593  0.895987  0.592506  1
  Fe  Fe373  1  0.154482  0.917332  0.575907  1
  Fe  Fe374  1  0.487816  0.583998  0.575907  1
  Fe  Fe375  1  0.821149  0.250665  0.575907  1
  Fe  Fe376  1  0.047633  0.206507  0.609370  1
  Fe  Fe377  1  0.100926  0.562654  0.592506  1
  Fe  Fe378  1  0.434259  0.229320  0.592506  1
  Fe  Fe379  1  0.482244  0.989677  0.648610  1
  Fe  Fe380  1  0.815577  0.656343  0.648610  1
  Fe  Fe381  1  0.869100  0.011352  0.632127  1
  Fe  Fe382  1  0.095481  0.967505  0.665727  1
  Fe  Fe383  1  0.428814  0.634172  0.665727  1
  Fe  Fe384  1  0.762148  0.300838  0.665727  1
  Fe  Fe385  1  0.148910  0.323010  0.648610  1
  Fe  Fe386  1  0.202433  0.678019  0.632127  1
  Fe  Fe387  1  0.535766  0.344686  0.632127  1
  Fe  Fe388  1  0.351530  0.818720  0.651560  1
  Fe  Fe389  1  0.684864  0.485387  0.651560  1
  Fe  Fe390  1  0.738016  0.841328  0.634420  1
  Fe  Fe391  1  0.964477  0.797715  0.667945  1
  Fe  Fe392  1  0.297810  0.464382  0.667945  1
  Fe  Fe393  1  0.631144  0.131048  0.667945  1
  Fe  Fe394  1  0.018197  0.152053  0.651560  1
  Fe  Fe395  1  0.071350  0.507995  0.634420  1
  Fe  Fe396  1  0.404683  0.174662  0.634420  1
  Fe  Fe397  1  0.485497  0.823524  0.648060  1
  Fe  Fe398  1  0.818830  0.490191  0.648060  1
  Fe  Fe399  1  0.872471  0.845588  0.631088  1
  Fe  Fe400  1  0.098236  0.801055  0.663639  1
  Fe  Fe401  1  0.431569  0.467721  0.663639  1
  Fe  Fe402  1  0.764902  0.134388  0.663639  1
  Fe  Fe403  1  0.152164  0.156858  0.648060  1
  Fe  Fe404  1  0.205804  0.512254  0.631088  1
  Fe  Fe405  1  0.539137  0.178921  0.631088  1
  Fe  Fe406  1  0.226924  0.977353  0.657519  1
  Fe  Fe407  1  0.560257  0.644020  0.657519  1
  Fe  Fe408  1  0.613410  0.000203  0.640430  1
  Fe  Fe409  1  0.839616  0.955872  0.673994  1
  Fe  Fe410  1  0.172949  0.622539  0.673994  1
  Fe  Fe411  1  0.506282  0.289206  0.673994  1
  Fe  Fe412  1  0.893590  0.310687  0.657519  1
  Fe  Fe413  1  0.946744  0.666869  0.640430  1
  Fe  Fe414  1  0.280077  0.333536  0.640430  1
  Fe  Fe415  1  0.348745  0.983972  0.652370  1
  Fe  Fe416  1  0.682078  0.650639  0.652370  1
  Fe  Fe417  1  0.735248  0.006563  0.635460  1
  Fe  Fe418  1  0.961463  0.962643  0.668856  1
  Fe  Fe419  1  0.294796  0.629309  0.668856  1
  Fe  Fe420  1  0.628130  0.295976  0.668856  1
  Fe  Fe421  1  0.015412  0.317305  0.652370  1
  Fe  Fe422  1  0.068581  0.673230  0.635460  1
  Fe  Fe423  1  0.401914  0.339897  0.635460  1
  Fe  Fe424  1  0.220001  0.808268  0.659423  1
  Fe  Fe425  1  0.553334  0.474934  0.659423  1
  Fe  Fe426  1  0.607326  0.829978  0.642756  1
  Fe  Fe427  1  0.994289  0.852189  0.625933  1
  Fe  Fe428  1  0.327622  0.518856  0.625933  1
  Fe  Fe429  1  0.660956  0.185522  0.625933  1
  Fe  Fe430  1  0.886668  0.141601  0.659423  1
  Fe  Fe431  1  0.940659  0.496645  0.642756  1
  Fe  Fe432  1  0.273993  0.163312  0.642756  1
  Fe  Fe433  1  0.326208  0.919963  0.698102  1
  Fe  Fe434  1  0.659541  0.586630  0.698102  1
  Fe  Fe435  1  0.708079  0.945955  0.682430  1
  Fe  Fe436  1  0.936780  0.899888  0.715240  1
  Fe  Fe437  1  0.270114  0.566555  0.715240  1
  Fe  Fe438  1  0.603447  0.233222  0.715240  1
  Fe  Fe439  1  0.992874  0.253296  0.698102  1
  Fe  Fe440  1  0.041412  0.612622  0.682430  1
  Fe  Fe441  1  0.374746  0.279288  0.682430  1
  Fe  Fe442  1  0.190280  0.753395  0.701654  1
  Fe  Fe443  1  0.523613  0.420062  0.701654  1
  Fe  Fe444  1  0.578304  0.774969  0.684449  1
  Fe  Fe445  1  0.803022  0.733879  0.718119  1
  Fe  Fe446  1  0.136356  0.400546  0.718119  1
  Fe  Fe447  1  0.469689  0.067212  0.718119  1
  Fe  Fe448  1  0.856947  0.086728  0.701654  1
  Fe  Fe449  1  0.911637  0.441636  0.684449  1
  Fe  Fe450  1  0.244970  0.108302  0.684449  1
  Fe  Fe451  1  0.325929  0.756142  0.697028  1
  Fe  Fe452  1  0.659263  0.422809  0.697028  1
  Fe  Fe453  1  0.711791  0.779277  0.680138  1
  Fe  Fe454  1  0.937783  0.733877  0.713234  1
  Fe  Fe455  1  0.271116  0.400543  0.713234  1
  Fe  Fe456  1  0.604450  0.067210  0.713234  1
  Fe  Fe457  1  0.992596  0.089476  0.697028  1
  Fe  Fe458  1  0.045124  0.445943  0.680138  1
  Fe  Fe459  1  0.378457  0.112610  0.680138  1
  Fe  Fe460  1  0.063333  0.904792  0.706908  1
  Fe  Fe461  1  0.396667  0.571458  0.706908  1
  Fe  Fe462  1  0.453144  0.932217  0.690432  1
  Fe  Fe463  1  0.676037  0.885148  0.723302  1
  Fe  Fe464  1  0.009370  0.551815  0.723302  1
  Fe  Fe465  1  0.342704  0.218482  0.723302  1
  Fe  Fe466  1  0.730000  0.238125  0.706908  1
  Fe  Fe467  1  0.786477  0.598884  0.690432  1
  Fe  Fe468  1  0.119810  0.265551  0.690432  1
  Fe  Fe469  1  0.188810  0.921393  0.702636  1
  Fe  Fe470  1  0.522144  0.588060  0.702636  1
  Fe  Fe471  1  0.574625  0.941849  0.685297  1
  Fe  Fe472  1  0.801789  0.899311  0.719073  1
  Fe  Fe473  1  0.135122  0.565978  0.719073  1
  Fe  Fe474  1  0.468455  0.232644  0.719073  1
  Fe  Fe475  1  0.855477  0.254727  0.702636  1
  Fe  Fe476  1  0.907959  0.608515  0.685297  1
  Fe  Fe477  1  0.241292  0.275182  0.685297  1
  Fe  Fe478  1  0.059926  0.747067  0.708960  1
  Fe  Fe479  1  0.393259  0.413733  0.708960  1
  Fe  Fe480  1  0.447059  0.768471  0.692412  1
  Fe  Fe481  1  0.833259  0.786440  0.675870  1
  Fe  Fe482  1  0.166592  0.453107  0.675870  1
  Fe  Fe483  1  0.499925  0.119773  0.675870  1
  Fe  Fe484  1  0.726593  0.080400  0.708960  1
  Fe  Fe485  1  0.780392  0.435138  0.692412  1
  Fe  Fe486  1  0.113725  0.101804  0.692412  1
  C  C487  1  0.555189  0.390190  0.277247  1
  C  C488  1  0.888522  0.056857  0.277247  1
  C  C489  1  0.779873  0.345492  0.311126  1
  C  C490  1  0.168345  0.365648  0.293785  1
  C  C491  1  0.501678  0.032314  0.293785  1
  C  C492  1  0.835012  0.698981  0.293785  1
  C  C493  1  0.221856  0.723523  0.277247  1
  C  C494  1  0.113206  0.012159  0.311126  1
  C  C495  1  0.446540  0.678825  0.311126  1
  C  C496  1  0.629228  0.543358  0.288845  1
  C  C497  1  0.962561  0.210025  0.288845  1
  C  C498  1  0.856256  0.496797  0.322423  1
  C  C499  1  0.242220  0.519274  0.305444  1
  C  C500  1  0.575553  0.185940  0.305444  1
  C  C501  1  0.908886  0.852607  0.305444  1
  C  C502  1  0.295894  0.876691  0.288845  1
  C  C503  1  0.189589  0.163464  0.322423  1
  C  C504  1  0.522922  0.830131  0.322423  1
  C  C505  1  0.393588  0.322981  0.327528  1
  C  C506  1  0.726921  0.989648  0.327528  1
  C  C507  1  0.620448  0.279989  0.361139  1
  C  C508  1  0.007910  0.300635  0.344753  1
  C  C509  1  0.341243  0.967302  0.344753  1
  C  C510  1  0.674577  0.633969  0.344753  1
  C  C511  1  0.060254  0.656315  0.327528  1
  C  C512  1  0.953781  0.946655  0.361139  1
  C  C513  1  0.287115  0.613322  0.361139  1
  C  C514  1  0.469475  0.475674  0.338729  1
  C  C515  1  0.802808  0.142340  0.338729  1
  C  C516  1  0.696169  0.431465  0.372132  1
  C  C517  1  0.083109  0.453834  0.355598  1
  C  C518  1  0.416442  0.120501  0.355598  1
  C  C519  1  0.749776  0.787167  0.355598  1
  C  C520  1  0.136141  0.809007  0.338729  1
  C  C521  1  0.029502  0.098131  0.372132  1
  C  C522  1  0.362835  0.764798  0.372132  1
  C  C523  1  0.234022  0.258284  0.377813  1
  C  C524  1  0.567356  0.924951  0.377813  1
  C  C525  1  0.460464  0.214868  0.411084  1
  C  C526  1  0.847263  0.236154  0.394411  1
  C  C527  1  0.180597  0.902821  0.394411  1
  C  C528  1  0.513930  0.569488  0.394411  1
  C  C529  1  0.900689  0.591618  0.377813  1
  C  C530  1  0.793797  0.881535  0.411084  1
  C  C531  1  0.127130  0.548201  0.411084  1
  C  C532  1  0.309497  0.410132  0.388657  1
  C  C533  1  0.642830  0.076798  0.388657  1
  C  C534  1  0.535767  0.367021  0.422146  1
  C  C535  1  0.922655  0.388649  0.405635  1
  C  C536  1  0.255988  0.055316  0.405635  1
  C  C537  1  0.589321  0.721982  0.405635  1
  C  C538  1  0.976163  0.743465  0.388657  1
  C  C539  1  0.869100  0.033688  0.422146  1
  C  C540  1  0.202433  0.700354  0.422146  1
  C  C541  1  0.073657  0.192958  0.427855  1
  C  C542  1  0.406990  0.859625  0.427855  1
  C  C543  1  0.300154  0.149818  0.461129  1
  C  C544  1  0.686913  0.171270  0.444362  1
  C  C545  1  0.020246  0.837936  0.444362  1
  C  C546  1  0.353579  0.504603  0.444362  1
  C  C547  1  0.740323  0.526291  0.427855  1
  C  C548  1  0.633488  0.816485  0.461129  1
  C  C549  1  0.966821  0.483151  0.461129  1
  C  C550  1  0.149140  0.345435  0.438904  1
  C  C551  1  0.482474  0.012101  0.438904  1
  C  C552  1  0.375622  0.302058  0.472178  1
  C  C553  1  0.762416  0.323536  0.455534  1
  C  C554  1  0.095749  0.990203  0.455534  1
  C  C555  1  0.429083  0.656869  0.455534  1
  C  C556  1  0.815807  0.678768  0.438904  1
  C  C557  1  0.708956  0.968725  0.472178  1
  C  C558  1  0.042289  0.635391  0.472178  1
  C  C559  1  0.913421  0.128030  0.477749  1
  C  C560  1  0.246754  0.794697  0.477749  1
  C  C561  1  0.139907  0.084756  0.511138  1
  C  C562  1  0.526667  0.106451  0.494395  1
  C  C563  1  0.860000  0.773118  0.494395  1
  C  C564  1  0.193334  0.439785  0.494395  1
  C  C565  1  0.580087  0.461363  0.477749  1
  C  C566  1  0.473241  0.751423  0.511138  1
  C  C567  1  0.806574  0.418089  0.511138  1
  C  C568  1  0.988910  0.280355  0.488925  1
  C  C569  1  0.322243  0.947021  0.488925  1
  C  C570  1  0.215406  0.236939  0.522235  1
  C  C571  1  0.602215  0.258585  0.505503  1
  C  C572  1  0.935549  0.925252  0.505503  1
  C  C573  1  0.268882  0.591918  0.505503  1
  C  C574  1  0.655577  0.613688  0.488925  1
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  C  C647  1  0.905659  0.642439  0.722284  1
  C  C648  1  0.238992  0.309105  0.722284  1
