# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.75808803
_cell_length_b   13.08592102
_cell_length_c   48.11750085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.09604376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8012.76160494
_cell_formula_units_Z   324
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  0.278526  0.780814  0.323251  1
  Fe  Fe2  1  0.255133  0.499091  0.289868  1
  Fe  Fe3  1  0.436299  0.471336  0.305414  1
  Fe  Fe4  1  0.611860  0.447481  0.323251  1
  Fe  Fe5  1  0.269632  0.138003  0.305414  1
  Fe  Fe6  1  0.445193  0.114148  0.323251  1
  Fe  Fe7  1  0.421799  0.832424  0.289868  1
  Fe  Fe8  1  0.602965  0.804670  0.305414  1
  Fe  Fe9  1  0.778526  0.780814  0.323251  1
  Fe  Fe10  1  0.755133  0.499091  0.289868  1
  Fe  Fe11  1  0.936299  0.471336  0.305414  1
  Fe  Fe12  1  0.111860  0.447481  0.323251  1
  Fe  Fe13  1  0.588466  0.165758  0.289868  1
  Fe  Fe14  1  0.769632  0.138003  0.305414  1
  Fe  Fe15  1  0.945193  0.114148  0.323251  1
  Fe  Fe16  1  0.921799  0.832424  0.289868  1
  Fe  Fe17  1  0.102965  0.804670  0.305414  1
  Fe  Fe18  1  0.088466  0.165758  0.289868  1
  Fe  Fe19  1  0.286745  0.685379  0.280052  1
  Fe  Fe20  1  0.300102  0.319141  0.295622  1
  Fe  Fe21  1  0.477246  0.293397  0.312702  1
  Fe  Fe22  1  0.620079  0.352046  0.280052  1
  Fe  Fe23  1  0.310580  0.960063  0.312702  1
  Fe  Fe24  1  0.453412  0.018712  0.280052  1
  Fe  Fe25  1  0.466769  0.652475  0.295622  1
  Fe  Fe26  1  0.643913  0.626730  0.312702  1
  Fe  Fe27  1  0.786745  0.685379  0.280052  1
  Fe  Fe28  1  0.800102  0.319141  0.295622  1
  Fe  Fe29  1  0.977246  0.293397  0.312702  1
  Fe  Fe30  1  0.120079  0.352046  0.280052  1
  Fe  Fe31  1  0.633436  0.985808  0.295622  1
  Fe  Fe32  1  0.810580  0.960063  0.312702  1
  Fe  Fe33  1  0.953412  0.018712  0.280052  1
  Fe  Fe34  1  0.966769  0.652475  0.295622  1
  Fe  Fe35  1  0.143913  0.626730  0.312702  1
  Fe  Fe36  1  0.133436  0.985808  0.295622  1
  Fe  Fe37  1  0.311420  0.708552  0.370202  1
  Fe  Fe38  1  0.289817  0.423673  0.337931  1
  Fe  Fe39  1  0.466187  0.399026  0.354158  1
  Fe  Fe40  1  0.644753  0.375219  0.370202  1
  Fe  Fe41  1  0.299520  0.065692  0.354158  1
  Fe  Fe42  1  0.478086  0.041886  0.370202  1
  Fe  Fe43  1  0.456484  0.757006  0.337931  1
  Fe  Fe44  1  0.632853  0.732359  0.354158  1
  Fe  Fe45  1  0.811420  0.708552  0.370202  1
  Fe  Fe46  1  0.789817  0.423673  0.337931  1
  Fe  Fe47  1  0.966187  0.399026  0.354158  1
  Fe  Fe48  1  0.144753  0.375219  0.370202  1
  Fe  Fe49  1  0.623150  0.090339  0.337931  1
  Fe  Fe50  1  0.799520  0.065692  0.354158  1
  Fe  Fe51  1  0.978086  0.041886  0.370202  1
  Fe  Fe52  1  0.956484  0.757006  0.337931  1
  Fe  Fe53  1  0.132853  0.732359  0.354158  1
  Fe  Fe54  1  0.123150  0.090339  0.337931  1
  Fe  Fe55  1  0.324098  0.605990  0.328463  1
  Fe  Fe56  1  0.334630  0.247917  0.344588  1
  Fe  Fe57  1  0.514235  0.223935  0.360310  1
  Fe  Fe58  1  0.657431  0.272657  0.328463  1
  Fe  Fe59  1  0.347568  0.890601  0.360310  1
  Fe  Fe60  1  0.490764  0.939323  0.328463  1
  Fe  Fe61  1  0.501296  0.581251  0.344588  1
  Fe  Fe62  1  0.680901  0.557268  0.360310  1
  Fe  Fe63  1  0.824098  0.605990  0.328463  1
  Fe  Fe64  1  0.834630  0.247917  0.344588  1
  Fe  Fe65  1  0.014235  0.223935  0.360310  1
  Fe  Fe66  1  0.157431  0.272657  0.328463  1
  Fe  Fe67  1  0.667963  0.914584  0.344588  1
  Fe  Fe68  1  0.847568  0.890601  0.360310  1
  Fe  Fe69  1  0.990764  0.939323  0.328463  1
  Fe  Fe70  1  1.001296  0.581251  0.344588  1
  Fe  Fe71  1  0.180901  0.557268  0.360310  1
  Fe  Fe72  1  0.167963  0.914584  0.344588  1
  Fe  Fe73  1  0.344741  0.636108  0.417743  1
  Fe  Fe74  1  0.322247  0.351189  0.386044  1
  Fe  Fe75  1  0.500116  0.327027  0.401903  1
  Fe  Fe76  1  0.678074  0.302775  0.417743  1
  Fe  Fe77  1  0.333449  0.993694  0.401903  1
  Fe  Fe78  1  0.511407  0.969442  0.417743  1
  Fe  Fe79  1  0.488913  0.684523  0.386044  1
  Fe  Fe80  1  0.666782  0.660360  0.401903  1
  Fe  Fe81  1  0.844741  0.636108  0.417743  1
  Fe  Fe82  1  0.822247  0.351189  0.386044  1
  Fe  Fe83  1  1.000116  0.327027  0.401903  1
  Fe  Fe84  1  0.178074  0.302775  0.417743  1
  Fe  Fe85  1  0.655580  0.017856  0.386044  1
  Fe  Fe86  1  0.833449  0.993694  0.401903  1
  Fe  Fe87  1  1.011407  0.969442  0.417743  1
  Fe  Fe88  1  0.988913  0.684523  0.386044  1
  Fe  Fe89  1  0.166782  0.660360  0.401903  1
  Fe  Fe90  1  0.155580  0.017856  0.386044  1
  Fe  Fe91  1  0.358517  0.532644  0.375952  1
  Fe  Fe92  1  0.369974  0.175402  0.391886  1
  Fe  Fe93  1  0.548096  0.151435  0.407762  1
  Fe  Fe94  1  0.691850  0.199311  0.375952  1
  Fe  Fe95  1  0.381429  0.818101  0.407762  1
  Fe  Fe96  1  0.525183  0.865977  0.375952  1
  Fe  Fe97  1  0.536641  0.508735  0.391886  1
  Fe  Fe98  1  0.714762  0.484768  0.407762  1
  Fe  Fe99  1  0.858517  0.532644  0.375952  1
  Fe  Fe100  1  0.869974  0.175402  0.391886  1
  Fe  Fe101  1  0.048096  0.151435  0.407762  1
  Fe  Fe102  1  0.191850  0.199311  0.375952  1
  Fe  Fe103  1  0.703307  0.842069  0.391886  1
  Fe  Fe104  1  0.881429  0.818101  0.407762  1
  Fe  Fe105  1  0.025183  0.865977  0.375952  1
  Fe  Fe106  1  0.036641  0.508735  0.391886  1
  Fe  Fe107  1  0.214762  0.484768  0.407762  1
  Fe  Fe108  1  0.203307  0.842069  0.391886  1
  Fe  Fe109  1  0.378524  0.563852  0.465345  1
  Fe  Fe110  1  0.355978  0.278712  0.433614  1
  Fe  Fe111  1  0.533924  0.254636  0.449484  1
  Fe  Fe112  1  0.711858  0.230518  0.465345  1
  Fe  Fe113  1  0.367258  0.921303  0.449484  1
  Fe  Fe114  1  0.545191  0.897185  0.465345  1
  Fe  Fe115  1  0.522645  0.612046  0.433614  1
  Fe  Fe116  1  0.700591  0.587969  0.449484  1
  Fe  Fe117  1  0.878524  0.563852  0.465345  1
  Fe  Fe118  1  0.855978  0.278712  0.433614  1
  Fe  Fe119  1  0.033924  0.254636  0.449484  1
  Fe  Fe120  1  0.211858  0.230518  0.465345  1
  Fe  Fe121  1  0.689311  0.945379  0.433614  1
  Fe  Fe122  1  0.867258  0.921303  0.449484  1
  Fe  Fe123  1  0.045191  0.897185  0.465345  1
  Fe  Fe124  1  0.022645  0.612046  0.433614  1
  Fe  Fe125  1  0.200591  0.587969  0.449484  1
  Fe  Fe126  1  0.189311  0.945379  0.433614  1
  Fe  Fe127  1  0.392717  0.460650  0.423611  1
  Fe  Fe128  1  0.404031  0.103205  0.439472  1
  Fe  Fe129  1  0.581963  0.079082  0.455328  1
  Fe  Fe130  1  0.726050  0.127317  0.423611  1
  Fe  Fe131  1  0.415297  0.745749  0.455328  1
  Fe  Fe132  1  0.559383  0.793984  0.423611  1
  Fe  Fe133  1  0.570698  0.436538  0.439472  1
  Fe  Fe134  1  0.748630  0.412416  0.455328  1
  Fe  Fe135  1  0.892717  0.460650  0.423611  1
  Fe  Fe136  1  0.904031  0.103205  0.439472  1
  Fe  Fe137  1  0.081963  0.079082  0.455328  1
  Fe  Fe138  1  0.226050  0.127317  0.423611  1
  Fe  Fe139  1  0.737365  0.769871  0.439472  1
  Fe  Fe140  1  0.915297  0.745749  0.455328  1
  Fe  Fe141  1  0.059383  0.793984  0.423611  1
  Fe  Fe142  1  0.070698  0.436538  0.439472  1
  Fe  Fe143  1  0.248630  0.412416  0.455328  1
  Fe  Fe144  1  0.237365  0.769871  0.439472  1
  Fe  Fe145  1  0.412358  0.491542  0.512930  1
  Fe  Fe146  1  0.389798  0.206417  0.481206  1
  Fe  Fe147  1  0.567743  0.182308  0.497066  1
  Fe  Fe148  1  0.745692  0.158209  0.512930  1
  Fe  Fe149  1  0.401076  0.848975  0.497066  1
  Fe  Fe150  1  0.579025  0.824876  0.512930  1
  Fe  Fe151  1  0.556465  0.539751  0.481206  1
  Fe  Fe152  1  0.734409  0.515641  0.497066  1
  Fe  Fe153  1  0.912358  0.491542  0.512930  1
  Fe  Fe154  1  0.889798  0.206417  0.481206  1
  Fe  Fe155  1  0.067743  0.182308  0.497066  1
  Fe  Fe156  1  0.245692  0.158209  0.512930  1
  Fe  Fe157  1  0.723131  0.873084  0.481206  1
  Fe  Fe158  1  0.901076  0.848975  0.497066  1
  Fe  Fe159  1  0.079025  0.824876  0.512930  1
  Fe  Fe160  1  0.056465  0.539751  0.481206  1
  Fe  Fe161  1  0.234409  0.515641  0.497066  1
  Fe  Fe162  1  0.223131  0.873084  0.481206  1
  Fe  Fe163  1  0.426579  0.388327  0.471190  1
  Fe  Fe164  1  0.437862  0.030895  0.487053  1
  Fe  Fe165  1  0.615806  0.006786  0.502913  1
  Fe  Fe166  1  0.759913  0.054994  0.471190  1
  Fe  Fe167  1  0.449139  0.673452  0.502913  1
  Fe  Fe168  1  0.593246  0.721661  0.471190  1
  Fe  Fe169  1  0.604528  0.364228  0.487053  1
  Fe  Fe170  1  0.782473  0.340119  0.502913  1
  Fe  Fe171  1  0.926579  0.388327  0.471190  1
  Fe  Fe172  1  0.937862  0.030895  0.487053  1
  Fe  Fe173  1  0.115806  0.006786  0.502913  1
  Fe  Fe174  1  0.259913  0.054994  0.471190  1
  Fe  Fe175  1  0.771195  0.697561  0.487053  1
  Fe  Fe176  1  0.949139  0.673452  0.502913  1
  Fe  Fe177  1  0.093246  0.721661  0.471190  1
  Fe  Fe178  1  0.104528  0.364228  0.487053  1
  Fe  Fe179  1  0.282473  0.340119  0.502913  1
  Fe  Fe180  1  0.271195  0.697561  0.487053  1
  Fe  Fe181  1  0.446221  0.419219  0.560508  1
  Fe  Fe182  1  0.423641  0.134121  0.528791  1
  Fe  Fe183  1  0.601573  0.109998  0.544647  1
  Fe  Fe184  1  0.779554  0.085886  0.560508  1
  Fe  Fe185  1  0.434906  0.776665  0.544647  1
  Fe  Fe186  1  0.612888  0.752553  0.560508  1
  Fe  Fe187  1  0.590307  0.467454  0.528791  1
  Fe  Fe188  1  0.768239  0.443331  0.544647  1
  Fe  Fe189  1  0.946221  0.419219  0.560508  1
  Fe  Fe190  1  0.923641  0.134121  0.528791  1
  Fe  Fe191  1  0.101573  0.109998  0.544647  1
  Fe  Fe192  1  0.279554  0.085886  0.560508  1
  Fe  Fe193  1  0.756974  0.800787  0.528791  1
  Fe  Fe194  1  0.934906  0.776665  0.544647  1
  Fe  Fe195  1  0.112888  0.752553  0.560508  1
  Fe  Fe196  1  0.090307  0.467454  0.528791  1
  Fe  Fe197  1  0.268239  0.443331  0.544647  1
  Fe  Fe198  1  0.256974  0.800787  0.528791  1
  Fe  Fe199  1  0.460413  0.316018  0.518774  1
  Fe  Fe200  1  0.471680  0.958567  0.534635  1
  Fe  Fe201  1  0.649626  0.934491  0.550505  1
  Fe  Fe202  1  0.793746  0.982685  0.518774  1
  Fe  Fe203  1  0.482959  0.601157  0.550505  1
  Fe  Fe204  1  0.627080  0.649351  0.518774  1
  Fe  Fe205  1  0.638347  0.291900  0.534635  1
  Fe  Fe206  1  0.816293  0.267824  0.550505  1
  Fe  Fe207  1  0.960413  0.316018  0.518774  1
  Fe  Fe208  1  0.971680  0.958567  0.534635  1
  Fe  Fe209  1  0.149626  0.934491  0.550505  1
  Fe  Fe210  1  0.293746  0.982685  0.518774  1
  Fe  Fe211  1  0.805013  0.625233  0.534635  1
  Fe  Fe212  1  0.982959  0.601157  0.550505  1
  Fe  Fe213  1  0.127080  0.649351  0.518774  1
  Fe  Fe214  1  0.138347  0.291900  0.534635  1
  Fe  Fe215  1  0.316293  0.267824  0.550505  1
  Fe  Fe216  1  0.305013  0.625233  0.534635  1
  Fe  Fe217  1  0.480421  0.347226  0.608167  1
  Fe  Fe218  1  0.457508  0.061768  0.576357  1
  Fe  Fe219  1  0.635630  0.037801  0.592233  1
  Fe  Fe220  1  0.813754  0.013892  0.608167  1
  Fe  Fe221  1  0.468964  0.704467  0.592233  1
  Fe  Fe222  1  0.647087  0.680559  0.608167  1
  Fe  Fe223  1  0.624175  0.395101  0.576357  1
  Fe  Fe224  1  0.802297  0.371134  0.592233  1
  Fe  Fe225  1  0.980421  0.347226  0.608167  1
  Fe  Fe226  1  0.957508  0.061768  0.576357  1
  Fe  Fe227  1  0.135630  0.037801  0.592233  1
  Fe  Fe228  1  0.313754  0.013892  0.608167  1
  Fe  Fe229  1  0.790842  0.728435  0.576357  1
  Fe  Fe230  1  0.968964  0.704467  0.592233  1
  Fe  Fe231  1  0.147087  0.680559  0.608167  1
  Fe  Fe232  1  0.124175  0.395101  0.576357  1
  Fe  Fe233  1  0.302297  0.371134  0.592233  1
  Fe  Fe234  1  0.290842  0.728435  0.576357  1
  Fe  Fe235  1  0.494197  0.243761  0.566376  1
  Fe  Fe236  1  0.505488  0.886176  0.582216  1
  Fe  Fe237  1  0.683357  0.862013  0.598075  1
  Fe  Fe238  1  0.827530  0.910428  0.566376  1
  Fe  Fe239  1  0.516691  0.528680  0.598075  1
  Fe  Fe240  1  0.660863  0.577094  0.566376  1
  Fe  Fe241  1  0.672155  0.219509  0.582216  1
  Fe  Fe242  1  0.850024  0.195347  0.598075  1
  Fe  Fe243  1  0.994197  0.243761  0.566376  1
  Fe  Fe244  1  1.005488  0.886176  0.582216  1
  Fe  Fe245  1  0.183357  0.862013  0.598075  1
  Fe  Fe246  1  0.327530  0.910428  0.566376  1
  Fe  Fe247  1  0.838822  0.552843  0.582216  1
  Fe  Fe248  1  0.016691  0.528680  0.598075  1
  Fe  Fe249  1  0.160863  0.577094  0.566376  1
  Fe  Fe250  1  0.172155  0.219509  0.582216  1
  Fe  Fe251  1  0.350024  0.195347  0.598075  1
  Fe  Fe252  1  0.338822  0.552843  0.582216  1
  Fe  Fe253  1  0.514840  0.273880  0.655656  1
  Fe  Fe254  1  0.491369  0.989268  0.623809  1
  Fe  Fe255  1  0.670974  0.965286  0.639531  1
  Fe  Fe256  1  0.848173  0.940546  0.655656  1
  Fe  Fe257  1  0.504308  0.631952  0.639531  1
  Fe  Fe258  1  0.681506  0.607213  0.655656  1
  Fe  Fe259  1  0.658036  0.322602  0.623809  1
  Fe  Fe260  1  0.837641  0.298619  0.639531  1
  Fe  Fe261  1  0.014840  0.273880  0.655656  1
  Fe  Fe262  1  0.991369  0.989268  0.623809  1
  Fe  Fe263  1  0.170974  0.965286  0.639531  1
  Fe  Fe264  1  0.348173  0.940546  0.655656  1
  Fe  Fe265  1  0.824703  0.655935  0.623809  1
  Fe  Fe266  1  1.004308  0.631952  0.639531  1
  Fe  Fe267  1  0.181506  0.607213  0.655656  1
  Fe  Fe268  1  0.158036  0.322602  0.623809  1
  Fe  Fe269  1  0.337641  0.298619  0.639531  1
  Fe  Fe270  1  0.324703  0.655935  0.623809  1
  Fe  Fe271  1  0.527518  0.171317  0.613917  1
  Fe  Fe272  1  0.539417  0.814177  0.629961  1
  Fe  Fe273  1  0.715787  0.789530  0.646188  1
  Fe  Fe274  1  0.860851  0.837984  0.613917  1
  Fe  Fe275  1  0.549120  0.456197  0.646188  1
  Fe  Fe276  1  0.694184  0.504650  0.613917  1
  Fe  Fe277  1  0.706084  0.147511  0.629961  1
  Fe  Fe278  1  0.882454  0.122863  0.646188  1
  Fe  Fe279  1  0.027518  0.171317  0.613917  1
  Fe  Fe280  1  0.039417  0.814177  0.629961  1
  Fe  Fe281  1  0.215787  0.789530  0.646188  1
  Fe  Fe282  1  0.360851  0.837984  0.613917  1
  Fe  Fe283  1  0.872751  0.480844  0.629961  1
  Fe  Fe284  1  0.049120  0.456197  0.646188  1
  Fe  Fe285  1  0.194184  0.504650  0.613917  1
  Fe  Fe286  1  0.206084  0.147511  0.629961  1
  Fe  Fe287  1  0.382454  0.122863  0.646188  1
  Fe  Fe288  1  0.372751  0.480844  0.629961  1
  Fe  Fe289  1  0.552192  0.194490  0.704068  1
  Fe  Fe290  1  0.528358  0.919806  0.671418  1
  Fe  Fe291  1  0.705502  0.894062  0.688497  1
  Fe  Fe292  1  0.885525  0.861157  0.704068  1
  Fe  Fe293  1  0.538835  0.560728  0.688497  1
  Fe  Fe294  1  0.718859  0.527824  0.704068  1
  Fe  Fe295  1  0.695024  0.253139  0.671418  1
  Fe  Fe296  1  0.872169  0.227395  0.688497  1
  Fe  Fe297  1  0.052192  0.194490  0.704068  1
  Fe  Fe298  1  0.028358  0.919806  0.671418  1
  Fe  Fe299  1  0.205502  0.894062  0.688497  1
  Fe  Fe300  1  0.385525  0.861157  0.704068  1
  Fe  Fe301  1  0.861691  0.586473  0.671418  1
  Fe  Fe302  1  0.038835  0.560728  0.688497  1
  Fe  Fe303  1  0.218859  0.527824  0.704068  1
  Fe  Fe304  1  0.195024  0.253139  0.671418  1
  Fe  Fe305  1  0.372169  0.227395  0.688497  1
  Fe  Fe306  1  0.361691  0.586473  0.671418  1
  Fe  Fe307  1  0.560411  0.099055  0.660868  1
  Fe  Fe308  1  0.569306  0.741867  0.678705  1
  Fe  Fe309  1  0.750471  0.714112  0.694251  1
  Fe  Fe310  1  0.893744  0.765722  0.660868  1
  Fe  Fe311  1  0.583805  0.380779  0.694251  1
  Fe  Fe312  1  0.727078  0.432389  0.660868  1
  Fe  Fe313  1  0.735972  0.075200  0.678705  1
  Fe  Fe314  1  0.917138  0.047445  0.694251  1
  Fe  Fe315  1  0.060411  0.099055  0.660868  1
  Fe  Fe316  1  0.069306  0.741867  0.678705  1
  Fe  Fe317  1  0.250471  0.714112  0.694251  1
  Fe  Fe318  1  0.393744  0.765722  0.660868  1
  Fe  Fe319  1  0.902639  0.408533  0.678705  1
  Fe  Fe320  1  0.083805  0.380779  0.694251  1
  Fe  Fe321  1  0.227078  0.432389  0.660868  1
  Fe  Fe322  1  0.235972  0.075200  0.678705  1
  Fe  Fe323  1  0.417138  0.047445  0.694251  1
  Fe  Fe324  1  0.402639  0.408533  0.678705  1
