# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86187197
_cell_length_b   12.37571086
_cell_length_c   47.89750416
_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   5202.25846731
_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  0.860411  0.574446  0.306616  1
  Fe  Fe2  1  0.193744  0.241113  0.306616  1
  Fe  Fe3  1  0.301158  0.589586  0.281922  1
  Fe  Fe4  1  0.527078  0.907779  0.306616  1
  Fe  Fe5  1  0.634492  0.256253  0.281922  1
  Fe  Fe6  1  0.582948  0.580306  0.293946  1
  Fe  Fe7  1  0.967825  0.922920  0.281922  1
  Fe  Fe8  1  0.916281  0.246973  0.293946  1
  Fe  Fe9  1  0.249615  0.913639  0.293946  1
  Fe  Fe10  1  1.002572  0.739743  0.303509  1
  Fe  Fe11  1  0.335905  0.406409  0.303509  1
  Fe  Fe12  1  0.441523  0.756606  0.278260  1
  Fe  Fe13  1  0.669239  0.073076  0.303509  1
  Fe  Fe14  1  0.774856  0.423273  0.278260  1
  Fe  Fe15  1  0.724340  0.753535  0.290556  1
  Fe  Fe16  1  0.108190  0.089939  0.278260  1
  Fe  Fe17  1  0.057674  0.420202  0.290556  1
  Fe  Fe18  1  0.391007  0.086868  0.290556  1
  Fe  Fe19  1  0.677865  0.553326  0.343929  1
  Fe  Fe20  1  0.011198  0.219992  0.343929  1
  Fe  Fe21  1  0.132897  0.564933  0.320767  1
  Fe  Fe22  1  0.344532  0.886659  0.343929  1
  Fe  Fe23  1  0.466230  0.231599  0.320767  1
  Fe  Fe24  1  0.404323  0.560610  0.332132  1
  Fe  Fe25  1  0.799563  0.898266  0.320767  1
  Fe  Fe26  1  0.737657  0.227277  0.332132  1
  Fe  Fe27  1  0.070990  0.893943  0.332132  1
  Fe  Fe28  1  0.807820  0.719435  0.341332  1
  Fe  Fe29  1  0.141153  0.386102  0.341332  1
  Fe  Fe30  1  0.265950  0.736213  0.317473  1
  Fe  Fe31  1  0.474487  0.052768  0.341332  1
  Fe  Fe32  1  0.599283  0.402880  0.317473  1
  Fe  Fe33  1  0.536638  0.727982  0.328608  1
  Fe  Fe34  1  0.932617  0.069546  0.317473  1
  Fe  Fe35  1  0.869971  0.394649  0.328608  1
  Fe  Fe36  1  0.203304  0.061316  0.328608  1
  Fe  Fe37  1  0.493225  0.531122  0.381160  1
  Fe  Fe38  1  0.826559  0.197789  0.381160  1
  Fe  Fe39  1  0.948562  0.544421  0.356627  1
  Fe  Fe40  1  0.159892  0.864455  0.381160  1
  Fe  Fe41  1  0.281896  0.211088  0.356627  1
  Fe  Fe42  1  0.221383  0.537634  0.369147  1
  Fe  Fe43  1  0.615229  0.877754  0.356627  1
  Fe  Fe44  1  0.554716  0.204301  0.369147  1
  Fe  Fe45  1  0.888049  0.870968  0.369147  1
  Fe  Fe46  1  0.619150  0.698854  0.378636  1
  Fe  Fe47  1  0.952484  0.365521  0.378636  1
  Fe  Fe48  1  0.077055  0.713409  0.354251  1
  Fe  Fe49  1  0.285817  0.032187  0.378636  1
  Fe  Fe50  1  0.410388  0.380075  0.354251  1
  Fe  Fe51  1  0.348669  0.706779  0.366532  1
  Fe  Fe52  1  0.743722  0.046742  0.354251  1
  Fe  Fe53  1  0.682003  0.373446  0.366532  1
  Fe  Fe54  1  0.015336  0.040113  0.366532  1
  Fe  Fe55  1  0.306455  0.509451  0.418194  1
  Fe  Fe56  1  0.639788  0.176117  0.418194  1
  Fe  Fe57  1  0.763937  0.523813  0.393531  1
  Fe  Fe58  1  0.973121  0.842784  0.418194  1
  Fe  Fe59  1  0.097270  0.190480  0.393531  1
  Fe  Fe60  1  0.035068  0.516469  0.405883  1
  Fe  Fe61  1  0.430604  0.857147  0.393531  1
  Fe  Fe62  1  0.368402  0.183135  0.405883  1
  Fe  Fe63  1  0.701735  0.849802  0.405883  1
  Fe  Fe64  1  0.431072  0.677503  0.415829  1
  Fe  Fe65  1  0.764405  0.344169  0.415829  1
  Fe  Fe66  1  0.889246  0.691483  0.391165  1
  Fe  Fe67  1  0.097739  0.010836  0.415829  1
  Fe  Fe68  1  0.222579  0.358150  0.391165  1
  Fe  Fe69  1  0.160129  0.684742  0.403547  1
  Fe  Fe70  1  0.555913  0.024817  0.391165  1
  Fe  Fe71  1  0.493463  0.351409  0.403547  1
  Fe  Fe72  1  0.826796  0.018076  0.403547  1
  Fe  Fe73  1  0.119082  0.488119  0.455127  1
  Fe  Fe74  1  0.452416  0.154786  0.455127  1
  Fe  Fe75  1  0.577352  0.502355  0.430486  1
  Fe  Fe76  1  0.785749  0.821453  0.455127  1
  Fe  Fe77  1  0.910685  0.169022  0.430486  1
  Fe  Fe78  1  0.848150  0.495253  0.442817  1
  Fe  Fe79  1  0.244018  0.835689  0.430486  1
  Fe  Fe80  1  0.181483  0.161920  0.442817  1
  Fe  Fe81  1  0.514817  0.828587  0.442817  1
  Fe  Fe82  1  0.243072  0.656116  0.452835  1
  Fe  Fe83  1  0.576405  0.322782  0.452835  1
  Fe  Fe84  1  0.701495  0.670345  0.428165  1
  Fe  Fe85  1  0.909739  0.989449  0.452835  1
  Fe  Fe86  1  0.034828  0.337012  0.428165  1
  Fe  Fe87  1  0.972237  0.663218  0.440515  1
  Fe  Fe88  1  0.368161  0.003679  0.428165  1
  Fe  Fe89  1  0.305570  0.329884  0.440515  1
  Fe  Fe90  1  0.638903  0.996551  0.440515  1
  Fe  Fe91  1  0.931528  0.466787  0.492083  1
  Fe  Fe92  1  0.264861  0.133453  0.492083  1
  Fe  Fe93  1  0.389958  0.480992  0.467446  1
  Fe  Fe94  1  0.598195  0.800120  0.492083  1
  Fe  Fe95  1  0.723291  0.147659  0.467446  1
  Fe  Fe96  1  0.660745  0.473890  0.479766  1
  Fe  Fe97  1  0.056625  0.814326  0.467446  1
  Fe  Fe98  1  0.994078  0.140557  0.479766  1
  Fe  Fe99  1  0.327411  0.807223  0.479766  1
  Fe  Fe100  1  0.055304  0.634757  0.489801  1
  Fe  Fe101  1  0.388638  0.301424  0.489801  1
  Fe  Fe102  1  0.513787  0.648983  0.465155  1
  Fe  Fe103  1  0.721971  0.968090  0.489801  1
  Fe  Fe104  1  0.847120  0.315650  0.465155  1
  Fe  Fe105  1  0.784510  0.641887  0.477479  1
  Fe  Fe106  1  0.180454  0.982316  0.465155  1
  Fe  Fe107  1  0.117843  0.308553  0.477479  1
  Fe  Fe108  1  0.451177  0.975220  0.477479  1
  Fe  Fe109  1  0.743841  0.445438  0.529047  1
  Fe  Fe110  1  0.077175  0.112105  0.529047  1
  Fe  Fe111  1  0.202324  0.459664  0.504401  1
  Fe  Fe112  1  0.410508  0.778772  0.529047  1
  Fe  Fe113  1  0.535658  0.126331  0.504401  1
  Fe  Fe114  1  0.473119  0.452535  0.516722  1
  Fe  Fe115  1  0.868991  0.792997  0.504401  1
  Fe  Fe116  1  0.806452  0.119201  0.516722  1
  Fe  Fe117  1  0.139785  0.785868  0.516722  1
  Fe  Fe118  1  0.867671  0.613429  0.526755  1
  Fe  Fe119  1  0.201004  0.280096  0.526755  1
  Fe  Fe120  1  0.326100  0.627634  0.502119  1
  Fe  Fe121  1  0.534337  0.946762  0.526755  1
  Fe  Fe122  1  0.659434  0.294301  0.502119  1
  Fe  Fe123  1  0.596884  0.620531  0.514436  1
  Fe  Fe124  1  0.992767  0.960968  0.502119  1
  Fe  Fe125  1  0.930217  0.287198  0.514436  1
  Fe  Fe126  1  0.263551  0.953865  0.514436  1
  Fe  Fe127  1  0.556134  0.424076  0.566037  1
  Fe  Fe128  1  0.889467  0.090742  0.566037  1
  Fe  Fe129  1  0.014557  0.438306  0.541367  1
  Fe  Fe130  1  0.222800  0.757409  0.566037  1
  Fe  Fe131  1  0.347890  0.104972  0.541367  1
  Fe  Fe132  1  0.285392  0.431204  0.553687  1
  Fe  Fe133  1  0.681223  0.771639  0.541367  1
  Fe  Fe134  1  0.618725  0.097870  0.553687  1
  Fe  Fe135  1  0.952058  0.764537  0.553687  1
  Fe  Fe136  1  0.680277  0.592066  0.563716  1
  Fe  Fe137  1  0.013610  0.258732  0.563716  1
  Fe  Fe138  1  0.138546  0.606302  0.539075  1
  Fe  Fe139  1  0.346944  0.925399  0.563716  1
  Fe  Fe140  1  0.471879  0.272968  0.539075  1
  Fe  Fe141  1  0.409478  0.599168  0.551385  1
  Fe  Fe142  1  0.805213  0.939635  0.539075  1
  Fe  Fe143  1  0.742812  0.265834  0.551385  1
  Fe  Fe144  1  0.076145  0.932501  0.551385  1
  Fe  Fe145  1  0.368382  0.402938  0.603037  1
  Fe  Fe146  1  0.701716  0.069605  0.603037  1
  Fe  Fe147  1  0.826557  0.416918  0.578373  1
  Fe  Fe148  1  0.035049  0.736271  0.603037  1
  Fe  Fe149  1  0.159890  0.083585  0.578373  1
  Fe  Fe150  1  0.097499  0.409679  0.590655  1
  Fe  Fe151  1  0.493223  0.750252  0.578373  1
  Fe  Fe152  1  0.430832  0.076346  0.590655  1
  Fe  Fe153  1  0.764166  0.743012  0.590655  1
  Fe  Fe154  1  0.493691  0.570608  0.600670  1
  Fe  Fe155  1  0.827025  0.237274  0.600670  1
  Fe  Fe156  1  0.951174  0.584971  0.576008  1
  Fe  Fe157  1  0.160358  0.903941  0.600670  1
  Fe  Fe158  1  0.284507  0.251637  0.576008  1
  Fe  Fe159  1  0.222560  0.577952  0.588319  1
  Fe  Fe160  1  0.617840  0.918304  0.576008  1
  Fe  Fe161  1  0.555893  0.244619  0.588319  1
  Fe  Fe162  1  0.889227  0.911286  0.588319  1
  Fe  Fe163  1  0.180573  0.381012  0.639951  1
  Fe  Fe164  1  0.513907  0.047679  0.639951  1
  Fe  Fe165  1  0.638478  0.395567  0.615566  1
  Fe  Fe166  1  0.847240  0.714346  0.639951  1
  Fe  Fe167  1  0.971811  0.062234  0.615566  1
  Fe  Fe168  1  0.908959  0.387642  0.627670  1
  Fe  Fe169  1  0.305145  0.728901  0.615566  1
  Fe  Fe170  1  0.242293  0.054308  0.627670  1
  Fe  Fe171  1  0.575626  0.720975  0.627670  1
  Fe  Fe172  1  0.309066  0.550000  0.637575  1
  Fe  Fe173  1  0.642399  0.216667  0.637575  1
  Fe  Fe174  1  0.764403  0.563299  0.613042  1
  Fe  Fe175  1  0.975733  0.883333  0.637575  1
  Fe  Fe176  1  0.097736  0.229966  0.613042  1
  Fe  Fe177  1  0.036246  0.556787  0.625054  1
  Fe  Fe178  1  0.431070  0.896633  0.613042  1
  Fe  Fe179  1  0.369579  0.223453  0.625054  1
  Fe  Fe180  1  0.702912  0.890120  0.625054  1
  Fe  Fe181  1  0.991678  0.358208  0.676729  1
  Fe  Fe182  1  0.325012  0.024875  0.676729  1
  Fe  Fe183  1  0.449809  0.374986  0.652870  1
  Fe  Fe184  1  0.658345  0.691541  0.676729  1
  Fe  Fe185  1  0.783142  0.041653  0.652870  1
  Fe  Fe186  1  0.720991  0.366439  0.665594  1
  Fe  Fe187  1  0.116475  0.708320  0.652870  1
  Fe  Fe188  1  0.054324  0.033105  0.665594  1
  Fe  Fe189  1  0.387657  0.699772  0.665594  1
  Fe  Fe190  1  0.124732  0.529488  0.673435  1
  Fe  Fe191  1  0.458065  0.196155  0.673435  1
  Fe  Fe192  1  0.579763  0.541096  0.650273  1
  Fe  Fe193  1  0.791398  0.862822  0.673435  1
  Fe  Fe194  1  0.913097  0.207762  0.650273  1
  Fe  Fe195  1  0.853305  0.533811  0.662070  1
  Fe  Fe196  1  0.246430  0.874429  0.650273  1
  Fe  Fe197  1  0.186638  0.200478  0.662070  1
  Fe  Fe198  1  0.519972  0.867144  0.662070  1
  Fe  Fe199  1  0.816106  0.337815  0.715941  1
  Fe  Fe200  1  0.149439  0.004482  0.715941  1
  Fe  Fe201  1  0.255056  0.354679  0.690693  1
  Fe  Fe202  1  0.482772  0.671149  0.715941  1
  Fe  Fe203  1  0.588390  0.021345  0.690693  1
  Fe  Fe204  1  0.533288  0.340886  0.703646  1
  Fe  Fe205  1  0.921723  0.688012  0.690693  1
  Fe  Fe206  1  0.866621  0.007553  0.703646  1
  Fe  Fe207  1  0.199955  0.674219  0.703646  1
  Fe  Fe208  1  0.956470  0.504835  0.712280  1
  Fe  Fe209  1  0.289804  0.171501  0.712280  1
  Fe  Fe210  1  0.397218  0.519975  0.687586  1
  Fe  Fe211  1  0.623137  0.838168  0.712280  1
  Fe  Fe212  1  0.730551  0.186642  0.687586  1
  Fe  Fe213  1  0.674681  0.514115  0.700256  1
  Fe  Fe214  1  0.063884  0.853308  0.687586  1
  Fe  Fe215  1  0.008014  0.180782  0.700256  1
  Fe  Fe216  1  0.341347  0.847448  0.700256  1
