# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01051155
_cell_length_b   12.58371602
_cell_length_c   46.94669031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   82.02881570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5271.65224494
_cell_formula_units_Z   216
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  0.968913  0.582925  0.299314  1
  Fe  Fe2  1  0.302246  0.249592  0.299314  1
  Fe  Fe3  1  0.424373  0.595818  0.275628  1
  Fe  Fe4  1  0.635579  0.916258  0.299314  1
  Fe  Fe5  1  0.757707  0.262485  0.275628  1
  Fe  Fe6  1  0.696698  0.589634  0.286521  1
  Fe  Fe7  1  0.091040  0.929152  0.275628  1
  Fe  Fe8  1  0.030032  0.256301  0.286521  1
  Fe  Fe9  1  0.363365  0.922967  0.286521  1
  Fe  Fe10  1  0.106251  0.747221  0.295679  1
  Fe  Fe11  1  0.439585  0.413887  0.295679  1
  Fe  Fe12  1  0.548673  0.762451  0.271985  1
  Fe  Fe13  1  0.772918  0.080554  0.295679  1
  Fe  Fe14  1  0.882006  0.429117  0.271985  1
  Fe  Fe15  1  0.828660  0.762599  0.283981  1
  Fe  Fe16  1  0.215340  0.095784  0.271985  1
  Fe  Fe17  1  0.161993  0.429265  0.283981  1
  Fe  Fe18  1  0.495327  0.095932  0.283981  1
  Fe  Fe19  1  0.783436  0.562728  0.337777  1
  Fe  Fe20  1  0.116769  0.229394  0.337777  1
  Fe  Fe21  1  0.241196  0.574360  0.313706  1
  Fe  Fe22  1  0.450102  0.896061  0.337777  1
  Fe  Fe23  1  0.574530  0.241027  0.313706  1
  Fe  Fe24  1  0.509528  0.571628  0.325998  1
  Fe  Fe25  1  0.907863  0.907694  0.313706  1
  Fe  Fe26  1  0.842861  0.238295  0.325998  1
  Fe  Fe27  1  0.176195  0.904962  0.325998  1
  Fe  Fe28  1  0.908811  0.728848  0.334632  1
  Fe  Fe29  1  0.242145  0.395515  0.334632  1
  Fe  Fe30  1  0.367584  0.747210  0.310189  1
  Fe  Fe31  1  0.575478  0.062182  0.334632  1
  Fe  Fe32  1  0.700918  0.413877  0.310189  1
  Fe  Fe33  1  0.638125  0.737063  0.321720  1
  Fe  Fe34  1  0.034251  0.080543  0.310189  1
  Fe  Fe35  1  0.971458  0.403730  0.321720  1
  Fe  Fe36  1  0.304792  0.070397  0.321720  1
  Fe  Fe37  1  0.594350  0.541461  0.376666  1
  Fe  Fe38  1  0.927684  0.208128  0.376666  1
  Fe  Fe39  1  0.053034  0.554187  0.350865  1
  Fe  Fe40  1  0.261017  0.874794  0.376666  1
  Fe  Fe41  1  0.386368  0.220854  0.350865  1
  Fe  Fe42  1  0.322637  0.548663  0.364436  1
  Fe  Fe43  1  0.719701  0.887520  0.350865  1
  Fe  Fe44  1  0.655970  0.215330  0.364436  1
  Fe  Fe45  1  0.989303  0.881996  0.364436  1
  Fe  Fe46  1  0.717368  0.709341  0.373594  1
  Fe  Fe47  1  0.050701  0.376008  0.373594  1
  Fe  Fe48  1  0.176022  0.724284  0.347963  1
  Fe  Fe49  1  0.384035  0.042675  0.373594  1
  Fe  Fe50  1  0.509355  0.390951  0.347963  1
  Fe  Fe51  1  0.446796  0.717546  0.361261  1
  Fe  Fe52  1  0.842689  0.057617  0.347963  1
  Fe  Fe53  1  0.780129  0.384213  0.361261  1
  Fe  Fe54  1  0.113463  0.050880  0.361261  1
  Fe  Fe55  1  0.404839  0.520348  0.415273  1
  Fe  Fe56  1  0.738172  0.187015  0.415273  1
  Fe  Fe57  1  0.864472  0.534512  0.389492  1
  Fe  Fe58  1  0.071506  0.853682  0.415273  1
  Fe  Fe59  1  0.197805  0.201178  0.389492  1
  Fe  Fe60  1  0.134041  0.527190  0.402477  1
  Fe  Fe61  1  0.531138  0.867845  0.389492  1
  Fe  Fe62  1  0.467375  0.193857  0.402477  1
  Fe  Fe63  1  0.800708  0.860523  0.402477  1
  Fe  Fe64  1  0.527859  0.688405  0.412430  1
  Fe  Fe65  1  0.861192  0.355071  0.412430  1
  Fe  Fe66  1  0.987087  0.702286  0.386543  1
  Fe  Fe67  1  0.194525  0.021738  0.412430  1
  Fe  Fe68  1  0.320420  0.368952  0.386543  1
  Fe  Fe69  1  0.256815  0.695856  0.399650  1
  Fe  Fe70  1  0.653753  0.035619  0.386543  1
  Fe  Fe71  1  0.590148  0.362523  0.399650  1
  Fe  Fe72  1  0.923481  0.029190  0.399650  1
  Fe  Fe73  1  0.215769  0.499145  0.453706  1
  Fe  Fe74  1  0.549103  0.165812  0.453706  1
  Fe  Fe75  1  0.675438  0.513156  0.427973  1
  Fe  Fe76  1  0.882436  0.832478  0.453706  1
  Fe  Fe77  1  0.008771  0.179823  0.427973  1
  Fe  Fe78  1  0.945406  0.506156  0.440882  1
  Fe  Fe79  1  0.342105  0.846490  0.427973  1
  Fe  Fe80  1  0.278739  0.172822  0.440882  1
  Fe  Fe81  1  0.612073  0.839489  0.440882  1
  Fe  Fe82  1  0.338512  0.667274  0.450971  1
  Fe  Fe83  1  0.671846  0.333940  0.450971  1
  Fe  Fe84  1  0.797941  0.681387  0.425194  1
  Fe  Fe85  1  0.005179  0.000607  0.450971  1
  Fe  Fe86  1  0.131274  0.348054  0.425194  1
  Fe  Fe87  1  0.067960  0.674374  0.438106  1
  Fe  Fe88  1  0.464607  0.014721  0.425194  1
  Fe  Fe89  1  0.401293  0.341041  0.438106  1
  Fe  Fe90  1  0.734626  0.007707  0.438106  1
  Fe  Fe91  1  0.026892  0.477924  0.492172  1
  Fe  Fe92  1  0.360225  0.144591  0.492172  1
  Fe  Fe93  1  0.486339  0.492003  0.466485  1
  Fe  Fe94  1  0.693559  0.811258  0.492172  1
  Fe  Fe95  1  0.819672  0.158669  0.466485  1
  Fe  Fe96  1  0.756607  0.484935  0.479328  1
  Fe  Fe97  1  0.153006  0.825336  0.466485  1
  Fe  Fe98  1  0.089941  0.151602  0.479328  1
  Fe  Fe99  1  0.423274  0.818268  0.479328  1
  Fe  Fe100  1  0.149536  0.646051  0.489464  1
  Fe  Fe101  1  0.482869  0.312718  0.489464  1
  Fe  Fe102  1  0.608981  0.660125  0.463774  1
  Fe  Fe103  1  0.816202  0.979384  0.489464  1
  Fe  Fe104  1  0.942314  0.326792  0.463774  1
  Fe  Fe105  1  0.879164  0.653150  0.476623  1
  Fe  Fe106  1  0.275648  0.993458  0.463774  1
  Fe  Fe107  1  0.212498  0.319816  0.476623  1
  Fe  Fe108  1  0.545831  0.986483  0.476623  1
  Fe  Fe109  1  0.837947  0.456739  0.530670  1
  Fe  Fe110  1  0.171280  0.123405  0.530670  1
  Fe  Fe111  1  0.297392  0.470813  0.504981  1
  Fe  Fe112  1  0.504613  0.790072  0.530670  1
  Fe  Fe113  1  0.630726  0.137479  0.504981  1
  Fe  Fe114  1  0.567764  0.463714  0.517822  1
  Fe  Fe115  1  0.964059  0.804146  0.504981  1
  Fe  Fe116  1  0.901097  0.130381  0.517822  1
  Fe  Fe117  1  0.234430  0.797048  0.517822  1
  Fe  Fe118  1  0.960589  0.624861  0.527959  1
  Fe  Fe119  1  0.293922  0.291528  0.527959  1
  Fe  Fe120  1  0.420036  0.638940  0.502273  1
  Fe  Fe121  1  0.627256  0.958194  0.527959  1
  Fe  Fe122  1  0.753369  0.305606  0.502273  1
  Fe  Fe123  1  0.690320  0.631929  0.515116  1
  Fe  Fe124  1  0.086703  0.972273  0.502273  1
  Fe  Fe125  1  0.023654  0.298595  0.515116  1
  Fe  Fe126  1  0.356987  0.965262  0.515116  1
  Fe  Fe127  1  0.648987  0.435476  0.569251  1
  Fe  Fe128  1  0.982321  0.102143  0.569251  1
  Fe  Fe129  1  0.108416  0.449590  0.543473  1
  Fe  Fe130  1  0.315654  0.768810  0.569251  1
  Fe  Fe131  1  0.441749  0.116257  0.543473  1
  Fe  Fe132  1  0.378968  0.442490  0.556339  1
  Fe  Fe133  1  0.775082  0.782923  0.543473  1
  Fe  Fe134  1  0.712302  0.109156  0.556339  1
  Fe  Fe135  1  0.045635  0.775823  0.556339  1
  Fe  Fe136  1  0.771490  0.603707  0.566472  1
  Fe  Fe137  1  0.104823  0.270374  0.566472  1
  Fe  Fe138  1  0.231158  0.617719  0.540739  1
  Fe  Fe139  1  0.438157  0.937041  0.566472  1
  Fe  Fe140  1  0.564492  0.284385  0.540739  1
  Fe  Fe141  1  0.501522  0.610708  0.553562  1
  Fe  Fe142  1  0.897825  0.951052  0.540739  1
  Fe  Fe143  1  0.834855  0.277375  0.553562  1
  Fe  Fe144  1  0.168188  0.944042  0.553562  1
  Fe  Fe145  1  0.459841  0.414578  0.607902  1
  Fe  Fe146  1  0.793174  0.081245  0.607902  1
  Fe  Fe147  1  0.919069  0.428459  0.582014  1
  Fe  Fe148  1  0.126508  0.747912  0.607902  1
  Fe  Fe149  1  0.252402  0.095126  0.582014  1
  Fe  Fe150  1  0.190113  0.421007  0.594795  1
  Fe  Fe151  1  0.585736  0.761792  0.582014  1
  Fe  Fe152  1  0.523447  0.087674  0.594795  1
  Fe  Fe153  1  0.856780  0.754341  0.594795  1
  Fe  Fe154  1  0.582456  0.582352  0.604953  1
  Fe  Fe155  1  0.915790  0.249019  0.604953  1
  Fe  Fe156  1  0.042089  0.596515  0.579172  1
  Fe  Fe157  1  0.249123  0.915685  0.604953  1
  Fe  Fe158  1  0.375422  0.263182  0.579172  1
  Fe  Fe159  1  0.312887  0.589674  0.591968  1
  Fe  Fe160  1  0.708756  0.929849  0.579172  1
  Fe  Fe161  1  0.646220  0.256340  0.591968  1
  Fe  Fe162  1  0.979553  0.923007  0.591968  1
  Fe  Fe163  1  0.270906  0.392580  0.646482  1
  Fe  Fe164  1  0.604239  0.059246  0.646482  1
  Fe  Fe165  1  0.729560  0.407522  0.620851  1
  Fe  Fe166  1  0.937573  0.725913  0.646482  1
  Fe  Fe167  1  0.062893  0.074189  0.620851  1
  Fe  Fe168  1  1.000132  0.399318  0.633184  1
  Fe  Fe169  1  0.396227  0.740856  0.620851  1
  Fe  Fe170  1  0.333465  0.065984  0.633184  1
  Fe  Fe171  1  0.666799  0.732651  0.633184  1
  Fe  Fe172  1  0.393894  0.562677  0.643580  1
  Fe  Fe173  1  0.727227  0.229344  0.643580  1
  Fe  Fe174  1  0.852577  0.575403  0.617779  1
  Fe  Fe175  1  0.060560  0.896010  0.643580  1
  Fe  Fe176  1  0.185911  0.242069  0.617779  1
  Fe  Fe177  1  0.124291  0.568201  0.630008  1
  Fe  Fe178  1  0.519244  0.908736  0.617779  1
  Fe  Fe179  1  0.457624  0.234867  0.630008  1
  Fe  Fe180  1  0.790958  0.901534  0.630008  1
  Fe  Fe181  1  0.079344  0.369654  0.684256  1
  Fe  Fe182  1  0.412677  0.036321  0.684256  1
  Fe  Fe183  1  0.538117  0.388016  0.659812  1
  Fe  Fe184  1  0.746010  0.702987  0.684256  1
  Fe  Fe185  1  0.871450  0.054682  0.659812  1
  Fe  Fe186  1  0.808803  0.379800  0.672724  1
  Fe  Fe187  1  0.204783  0.721349  0.659812  1
  Fe  Fe188  1  0.142136  0.046467  0.672724  1
  Fe  Fe189  1  0.475470  0.713134  0.672724  1
  Fe  Fe190  1  0.205731  0.542504  0.680739  1
  Fe  Fe191  1  0.539065  0.209170  0.680739  1
  Fe  Fe192  1  0.663492  0.554136  0.656668  1
  Fe  Fe193  1  0.872398  0.875837  0.680739  1
  Fe  Fe194  1  0.996825  0.220803  0.656668  1
  Fe  Fe195  1  0.937400  0.545235  0.668447  1
  Fe  Fe196  1  0.330159  0.887469  0.656668  1
  Fe  Fe197  1  0.270733  0.211902  0.668447  1
  Fe  Fe198  1  0.604067  0.878569  0.668447  1
  Fe  Fe199  1  0.898255  0.354413  0.722460  1
  Fe  Fe200  1  0.231588  0.021080  0.722460  1
  Fe  Fe201  1  0.340677  0.369643  0.698766  1
  Fe  Fe202  1  0.564922  0.687747  0.722460  1
  Fe  Fe203  1  0.674010  0.036310  0.698766  1
  Fe  Fe204  1  0.618268  0.354265  0.710464  1
  Fe  Fe205  1  0.007343  0.702977  0.698766  1
  Fe  Fe206  1  0.951601  0.020932  0.710464  1
  Fe  Fe207  1  0.284934  0.687598  0.710464  1
  Fe  Fe208  1  0.022554  0.521045  0.718817  1
  Fe  Fe209  1  0.355888  0.187712  0.718817  1
  Fe  Fe210  1  0.478015  0.533939  0.695131  1
  Fe  Fe211  1  0.689221  0.854379  0.718817  1
  Fe  Fe212  1  0.811349  0.200605  0.695131  1
  Fe  Fe213  1  0.750230  0.527230  0.707924  1
  Fe  Fe214  1  0.144682  0.867272  0.695131  1
  Fe  Fe215  1  0.083563  0.193896  0.707924  1
  Fe  Fe216  1  0.416896  0.860563  0.707924  1
