# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22765080
_cell_length_b   13.52138450
_cell_length_c   46.77952125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.00689626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6754.43674728
_cell_formula_units_Z   252
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  0.111771  0.491858  0.292574  1
  Fe  Fe2  1  0.445105  0.158524  0.292574  1
  Fe  Fe3  1  0.317406  0.476304  0.312612  1
  Fe  Fe4  1  0.715548  0.480094  0.302550  1
  Fe  Fe5  1  0.048882  0.146761  0.302550  1
  Fe  Fe6  1  0.382215  0.813428  0.302550  1
  Fe  Fe7  1  0.778438  0.825191  0.292574  1
  Fe  Fe8  1  0.650739  0.142971  0.312612  1
  Fe  Fe9  1  0.984073  0.809638  0.312612  1
  Fe  Fe10  1  0.146236  0.665452  0.288316  1
  Fe  Fe11  1  0.479569  0.332119  0.288316  1
  Fe  Fe12  1  0.358502  0.640179  0.307136  1
  Fe  Fe13  1  0.746961  0.652179  0.297697  1
  Fe  Fe14  1  0.080294  0.318846  0.297697  1
  Fe  Fe15  1  0.413627  0.985513  0.297697  1
  Fe  Fe16  1  0.812902  0.998785  0.288316  1
  Fe  Fe17  1  0.691835  0.306846  0.307136  1
  Fe  Fe18  1  0.025168  0.973512  0.307136  1
  Fe  Fe19  1  0.922255  0.467778  0.322217  1
  Fe  Fe20  1  0.255588  0.134444  0.322217  1
  Fe  Fe21  1  0.126760  0.446303  0.343435  1
  Fe  Fe22  1  0.527516  0.454663  0.331572  1
  Fe  Fe23  1  0.860849  0.121330  0.331572  1
  Fe  Fe24  1  0.194182  0.787997  0.331572  1
  Fe  Fe25  1  0.588922  0.801111  0.322217  1
  Fe  Fe26  1  0.460094  0.112969  0.343435  1
  Fe  Fe27  1  0.793427  0.779636  0.343435  1
  Fe  Fe28  1  0.953939  0.639145  0.317221  1
  Fe  Fe29  1  0.287272  0.305811  0.317221  1
  Fe  Fe30  1  0.159021  0.617708  0.338579  1
  Fe  Fe31  1  0.559606  0.628767  0.327575  1
  Fe  Fe32  1  0.892939  0.295433  0.327575  1
  Fe  Fe33  1  0.226273  0.962100  0.327575  1
  Fe  Fe34  1  0.620605  0.972478  0.317221  1
  Fe  Fe35  1  0.492354  0.284375  0.338579  1
  Fe  Fe36  1  0.825688  0.951042  0.338579  1
  Fe  Fe37  1  0.730492  0.436276  0.353469  1
  Fe  Fe38  1  0.063825  0.102942  0.353469  1
  Fe  Fe39  1  0.935405  0.417970  0.373690  1
  Fe  Fe40  1  0.332537  0.427573  0.363631  1
  Fe  Fe41  1  0.665870  0.094240  0.363631  1
  Fe  Fe42  1  0.999203  0.760907  0.363631  1
  Fe  Fe43  1  0.397158  0.769609  0.353469  1
  Fe  Fe44  1  0.268738  0.084637  0.373690  1
  Fe  Fe45  1  0.602071  0.751304  0.373690  1
  Fe  Fe46  1  0.762577  0.607936  0.348555  1
  Fe  Fe47  1  0.095910  0.274602  0.348555  1
  Fe  Fe48  1  0.967291  0.589578  0.368663  1
  Fe  Fe49  1  0.365905  0.597922  0.358277  1
  Fe  Fe50  1  0.699238  0.264589  0.358277  1
  Fe  Fe51  1  0.032571  0.931255  0.358277  1
  Fe  Fe52  1  0.429244  0.941269  0.348555  1
  Fe  Fe53  1  0.300625  0.256244  0.368663  1
  Fe  Fe54  1  0.633958  0.922911  0.368663  1
  Fe  Fe55  1  0.538394  0.408027  0.383608  1
  Fe  Fe56  1  0.871727  0.074694  0.383608  1
  Fe  Fe57  1  0.743051  0.388639  0.404539  1
  Fe  Fe58  1  0.140198  0.398530  0.394498  1
  Fe  Fe59  1  0.473531  0.065197  0.394498  1
  Fe  Fe60  1  0.806865  0.731864  0.394498  1
  Fe  Fe61  1  0.205060  0.741360  0.383608  1
  Fe  Fe62  1  0.076384  0.055306  0.404539  1
  Fe  Fe63  1  0.409718  0.721972  0.404539  1
  Fe  Fe64  1  0.570257  0.579405  0.378708  1
  Fe  Fe65  1  0.903590  0.246072  0.378708  1
  Fe  Fe66  1  0.774899  0.560257  0.399553  1
  Fe  Fe67  1  0.172311  0.570038  0.389460  1
  Fe  Fe68  1  0.505644  0.236704  0.389460  1
  Fe  Fe69  1  0.838977  0.903371  0.389460  1
  Fe  Fe70  1  0.236923  0.912739  0.378708  1
  Fe  Fe71  1  0.108233  0.226924  0.399553  1
  Fe  Fe72  1  0.441566  0.893590  0.399553  1
  Fe  Fe73  1  0.345323  0.379523  0.414883  1
  Fe  Fe74  1  0.678656  0.046190  0.414883  1
  Fe  Fe75  1  0.550671  0.360211  0.435151  1
  Fe  Fe76  1  0.947916  0.369849  0.425014  1
  Fe  Fe77  1  0.281249  0.036515  0.425014  1
  Fe  Fe78  1  0.614583  0.703182  0.425014  1
  Fe  Fe79  1  0.011990  0.712856  0.414883  1
  Fe  Fe80  1  0.884004  0.026878  0.435151  1
  Fe  Fe81  1  0.217338  0.693544  0.435151  1
  Fe  Fe82  1  0.377907  0.550582  0.409574  1
  Fe  Fe83  1  0.711241  0.217248  0.409574  1
  Fe  Fe84  1  0.582710  0.531604  0.430060  1
  Fe  Fe85  1  0.979887  0.541397  0.419974  1
  Fe  Fe86  1  0.313220  0.208064  0.419974  1
  Fe  Fe87  1  0.646554  0.874731  0.419974  1
  Fe  Fe88  1  0.044574  0.883915  0.409574  1
  Fe  Fe89  1  0.916044  0.198271  0.430060  1
  Fe  Fe90  1  0.249377  0.864937  0.430060  1
  Fe  Fe91  1  0.152831  0.350678  0.445651  1
  Fe  Fe92  1  0.486164  0.017344  0.445651  1
  Fe  Fe93  1  0.357878  0.331602  0.466132  1
  Fe  Fe94  1  0.755582  0.340945  0.455754  1
  Fe  Fe95  1  0.088915  0.007611  0.455754  1
  Fe  Fe96  1  0.422249  0.674278  0.455754  1
  Fe  Fe97  1  0.819497  0.684011  0.445651  1
  Fe  Fe98  1  0.691211  0.998268  0.466132  1
  Fe  Fe99  1  0.024545  0.664935  0.466132  1
  Fe  Fe100  1  0.184932  0.522176  0.440569  1
  Fe  Fe101  1  0.518265  0.188842  0.440569  1
  Fe  Fe102  1  0.390194  0.502892  0.460897  1
  Fe  Fe103  1  0.787542  0.512460  0.450708  1
  Fe  Fe104  1  0.120876  0.179126  0.450708  1
  Fe  Fe105  1  0.454209  0.845793  0.450708  1
  Fe  Fe106  1  0.851599  0.855509  0.440569  1
  Fe  Fe107  1  0.723527  0.169558  0.460897  1
  Fe  Fe108  1  0.056860  0.836225  0.460897  1
  Fe  Fe109  1  0.960513  0.321925  0.476281  1
  Fe  Fe110  1  0.293846  0.988591  0.476281  1
  Fe  Fe111  1  0.165448  0.302841  0.496849  1
  Fe  Fe112  1  0.563025  0.312383  0.486529  1
  Fe  Fe113  1  0.896358  0.979049  0.486529  1
  Fe  Fe114  1  0.229692  0.645716  0.486529  1
  Fe  Fe115  1  0.627180  0.655258  0.476281  1
  Fe  Fe116  1  0.498781  0.969507  0.496849  1
  Fe  Fe117  1  0.832114  0.636174  0.496849  1
  Fe  Fe118  1  0.992491  0.493452  0.471229  1
  Fe  Fe119  1  0.325824  0.160119  0.471229  1
  Fe  Fe120  1  0.197484  0.474333  0.491770  1
  Fe  Fe121  1  0.595190  0.483751  0.481357  1
  Fe  Fe122  1  0.928523  0.150418  0.481357  1
  Fe  Fe123  1  0.261856  0.817085  0.481357  1
  Fe  Fe124  1  0.659157  0.826786  0.471229  1
  Fe  Fe125  1  0.530818  0.141000  0.491770  1
  Fe  Fe126  1  0.864151  0.807667  0.491770  1
  Fe  Fe127  1  0.768105  0.293147  0.506987  1
  Fe  Fe128  1  0.101439  0.959814  0.506987  1
  Fe  Fe129  1  0.973099  0.274028  0.527529  1
  Fe  Fe130  1  0.370400  0.283729  0.517400  1
  Fe  Fe131  1  0.703734  0.950396  0.517400  1
  Fe  Fe132  1  0.037067  0.617063  0.517400  1
  Fe  Fe133  1  0.434772  0.626481  0.506987  1
  Fe  Fe134  1  0.306433  0.940695  0.527529  1
  Fe  Fe135  1  0.639766  0.607362  0.527529  1
  Fe  Fe136  1  0.800142  0.464640  0.501908  1
  Fe  Fe137  1  0.133476  0.131307  0.501908  1
  Fe  Fe138  1  1.005077  0.445556  0.522477  1
  Fe  Fe139  1  0.402565  0.455098  0.512228  1
  Fe  Fe140  1  0.735898  0.121765  0.512228  1
  Fe  Fe141  1  0.069231  0.788431  0.512228  1
  Fe  Fe142  1  0.466809  0.797973  0.501908  1
  Fe  Fe143  1  0.338410  0.112223  0.522477  1
  Fe  Fe144  1  0.671743  0.778890  0.522477  1
  Fe  Fe145  1  0.575396  0.264589  0.537860  1
  Fe  Fe146  1  0.908730  0.931256  0.537860  1
  Fe  Fe147  1  0.780658  0.245305  0.558189  1
  Fe  Fe148  1  0.178047  0.255021  0.548049  1
  Fe  Fe149  1  0.511381  0.921688  0.548049  1
  Fe  Fe150  1  0.844714  0.588355  0.548049  1
  Fe  Fe151  1  0.242063  0.597922  0.537860  1
  Fe  Fe152  1  0.113991  0.911972  0.558189  1
  Fe  Fe153  1  0.447325  0.578638  0.558189  1
  Fe  Fe154  1  0.607712  0.435879  0.532625  1
  Fe  Fe155  1  0.941045  0.102546  0.532625  1
  Fe  Fe156  1  0.812759  0.416803  0.553106  1
  Fe  Fe157  1  0.210008  0.426536  0.543003  1
  Fe  Fe158  1  0.543341  0.093203  0.543003  1
  Fe  Fe159  1  0.876674  0.759870  0.543003  1
  Fe  Fe160  1  0.274378  0.769213  0.532625  1
  Fe  Fe161  1  0.146092  0.083470  0.553106  1
  Fe  Fe162  1  0.479426  0.750137  0.553106  1
  Fe  Fe163  1  0.382880  0.235877  0.568697  1
  Fe  Fe164  1  0.716213  0.902544  0.568697  1
  Fe  Fe165  1  0.587683  0.216899  0.589183  1
  Fe  Fe166  1  0.985703  0.226083  0.578783  1
  Fe  Fe167  1  0.319036  0.892750  0.578783  1
  Fe  Fe168  1  0.652369  0.559417  0.578783  1
  Fe  Fe169  1  0.049546  0.569210  0.568697  1
  Fe  Fe170  1  0.921016  0.883566  0.589183  1
  Fe  Fe171  1  0.254349  0.550232  0.589183  1
  Fe  Fe172  1  0.414919  0.407270  0.563606  1
  Fe  Fe173  1  0.748252  0.073937  0.563606  1
  Fe  Fe174  1  0.620267  0.387958  0.583874  1
  Fe  Fe175  1  0.017674  0.397632  0.573743  1
  Fe  Fe176  1  0.351007  0.064299  0.573743  1
  Fe  Fe177  1  0.684340  0.730966  0.573743  1
  Fe  Fe178  1  0.081586  0.740603  0.563606  1
  Fe  Fe179  1  0.953600  0.054624  0.583874  1
  Fe  Fe180  1  0.286934  0.721291  0.583874  1
  Fe  Fe181  1  0.190691  0.207224  0.599204  1
  Fe  Fe182  1  0.524024  0.873890  0.599204  1
  Fe  Fe183  1  0.395333  0.188075  0.620049  1
  Fe  Fe184  1  0.793279  0.197443  0.609297  1
  Fe  Fe185  1  0.126613  0.864110  0.609297  1
  Fe  Fe186  1  0.459946  0.530776  0.609297  1
  Fe  Fe187  1  0.857357  0.540557  0.599204  1
  Fe  Fe188  1  0.728666  0.854742  0.620049  1
  Fe  Fe189  1  0.062000  0.521409  0.620049  1
  Fe  Fe190  1  0.222539  0.378842  0.594218  1
  Fe  Fe191  1  0.555872  0.045509  0.594218  1
  Fe  Fe192  1  0.427196  0.359454  0.615149  1
  Fe  Fe193  1  0.825392  0.368950  0.604260  1
  Fe  Fe194  1  0.158725  0.035617  0.604260  1
  Fe  Fe195  1  0.492059  0.702284  0.604260  1
  Fe  Fe196  1  0.889205  0.712175  0.594218  1
  Fe  Fe197  1  0.760529  0.026121  0.615149  1
  Fe  Fe198  1  0.093863  0.692787  0.615149  1
  Fe  Fe199  1  0.998298  0.177903  0.630094  1
  Fe  Fe200  1  0.331632  0.844570  0.630094  1
  Fe  Fe201  1  0.203013  0.159545  0.650202  1
  Fe  Fe202  1  0.599685  0.169559  0.640481  1
  Fe  Fe203  1  0.933018  0.836225  0.640481  1
  Fe  Fe204  1  0.266352  0.502892  0.640481  1
  Fe  Fe205  1  0.664965  0.511236  0.630094  1
  Fe  Fe206  1  0.536346  0.826212  0.650202  1
  Fe  Fe207  1  0.869679  0.492878  0.650202  1
  Fe  Fe208  1  0.030185  0.349510  0.625068  1
  Fe  Fe209  1  0.363519  0.016177  0.625068  1
  Fe  Fe210  1  0.235098  0.331205  0.645289  1
  Fe  Fe211  1  0.633053  0.339907  0.635126  1
  Fe  Fe212  1  0.966386  0.006574  0.635126  1
  Fe  Fe213  1  0.299720  0.673241  0.635126  1
  Fe  Fe214  1  0.696852  0.682844  0.625068  1
  Fe  Fe215  1  0.568431  0.997872  0.645289  1
  Fe  Fe216  1  0.901765  0.664539  0.645289  1
  Fe  Fe217  1  0.806569  0.149773  0.660178  1
  Fe  Fe218  1  0.139902  0.816439  0.660178  1
  Fe  Fe219  1  0.011651  0.128336  0.681536  1
  Fe  Fe220  1  0.405984  0.138714  0.671182  1
  Fe  Fe221  1  0.739317  0.805381  0.671182  1
  Fe  Fe222  1  0.072650  0.472047  0.671182  1
  Fe  Fe223  1  0.473236  0.483106  0.660178  1
  Fe  Fe224  1  0.344985  0.795003  0.681536  1
  Fe  Fe225  1  0.678318  0.461669  0.681536  1
  Fe  Fe226  1  0.838829  0.321178  0.655322  1
  Fe  Fe227  1  0.172163  0.987845  0.655322  1
  Fe  Fe228  1  0.043335  0.299703  0.676541  1
  Fe  Fe229  1  0.438074  0.312818  0.667186  1
  Fe  Fe230  1  0.771407  0.979484  0.667186  1
  Fe  Fe231  1  0.104741  0.646151  0.667186  1
  Fe  Fe232  1  0.505496  0.654511  0.655322  1
  Fe  Fe233  1  0.376668  0.966370  0.676541  1
  Fe  Fe234  1  0.710001  0.633036  0.676541  1
  Fe  Fe235  1  0.607088  0.127302  0.691622  1
  Fe  Fe236  1  0.940422  0.793968  0.691622  1
  Fe  Fe237  1  0.819354  0.102029  0.710441  1
  Fe  Fe238  1  0.218629  0.115301  0.701060  1
  Fe  Fe239  1  0.551963  0.781968  0.701060  1
  Fe  Fe240  1  0.885296  0.448635  0.701060  1
  Fe  Fe241  1  0.273755  0.460635  0.691622  1
  Fe  Fe242  1  0.152687  0.768696  0.710441  1
  Fe  Fe243  1  0.486021  0.435362  0.710441  1
  Fe  Fe244  1  0.648184  0.291177  0.686145  1
  Fe  Fe245  1  0.981517  0.957843  0.686145  1
  Fe  Fe246  1  0.853819  0.275623  0.706184  1
  Fe  Fe247  1  0.250042  0.287386  0.696207  1
  Fe  Fe248  1  0.583375  0.954053  0.696207  1
  Fe  Fe249  1  0.916708  0.620720  0.696207  1
  Fe  Fe250  1  0.314851  0.624510  0.686145  1
  Fe  Fe251  1  0.187152  0.942290  0.706184  1
  Fe  Fe252  1  0.520485  0.608957  0.706184  1
