# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10312432
_cell_length_b   12.79968751
_cell_length_c   45.47660009
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5409.631957
_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  0.515320  0.277379  0.309261  1
  Fe  Fe2  1  0.010678  0.270936  0.308043  1
  Fe  Fe3  1  0.949143  0.644836  0.292501  1
  Fe  Fe4  1  0.078378  0.912077  0.326956  1
  Fe  Fe5  1  0.448086  0.645972  0.292498  1
  Fe  Fe6  1  0.882157  0.011163  0.277934  1
  Fe  Fe7  1  0.545855  0.090553  0.316475  1
  Fe  Fe8  1  0.046953  0.092997  0.319420  1
  Fe  Fe9  1  0.982033  0.459903  0.300723  1
  Fe  Fe10  1  0.417098  0.832697  0.285306  1
  Fe  Fe11  1  0.479537  0.459891  0.300749  1
  Fe  Fe12  1  0.915225  0.828900  0.284755  1
  Fe  Fe13  1  0.300593  0.093123  0.318149  1
  Fe  Fe14  1  0.793556  0.093065  0.318206  1
  Fe  Fe15  1  0.731417  0.461164  0.300785  1
  Fe  Fe16  1  0.167363  0.831356  0.284777  1
  Fe  Fe17  1  0.230227  0.458761  0.300611  1
  Fe  Fe18  1  0.665577  0.831422  0.284782  1
  Fe  Fe19  1  0.763525  0.277351  0.309271  1
  Fe  Fe20  1  0.261816  0.270931  0.308034  1
  Fe  Fe21  1  0.199652  0.645967  0.292486  1
  Fe  Fe22  1  0.328625  0.913323  0.326567  1
  Fe  Fe23  1  0.697429  0.644827  0.292515  1
  Fe  Fe24  1  0.130176  0.011154  0.277930  1
  Fe  Fe25  1  0.219826  0.186284  0.359074  1
  Fe  Fe26  1  0.716466  0.185768  0.358582  1
  Fe  Fe27  1  0.649387  0.549421  0.341748  1
  Fe  Fe28  1  0.785458  0.820456  0.376166  1
  Fe  Fe29  1  0.151595  0.550475  0.341571  1
  Fe  Fe30  1  0.585879  0.913473  0.326550  1
  Fe  Fe31  1  0.251644  0.004030  0.367977  1
  Fe  Fe32  1  0.752713  0.004000  0.367989  1
  Fe  Fe33  1  0.684660  0.368528  0.350179  1
  Fe  Fe34  1  0.116594  0.732077  0.333696  1
  Fe  Fe35  1  0.183430  0.365928  0.349377  1
  Fe  Fe36  1  0.616653  0.732043  0.333712  1
  Fe  Fe37  1  0.002067  0.003923  0.368758  1
  Fe  Fe38  1  0.502212  0.003990  0.367157  1
  Fe  Fe39  1  0.432822  0.367023  0.349769  1
  Fe  Fe40  1  0.865592  0.730013  0.333892  1
  Fe  Fe41  1  0.935103  0.367105  0.349748  1
  Fe  Fe42  1  0.367614  0.734023  0.333638  1
  Fe  Fe43  1  0.469776  0.185714  0.358559  1
  Fe  Fe44  1  0.966956  0.186319  0.359093  1
  Fe  Fe45  1  0.901069  0.549463  0.341725  1
  Fe  Fe46  1  0.035319  0.820481  0.376164  1
  Fe  Fe47  1  0.399921  0.550446  0.341594  1
  Fe  Fe48  1  0.834840  0.912136  0.326955  1
  Fe  Fe49  1  0.921848  0.094853  0.409580  1
  Fe  Fe50  1  0.422166  0.094453  0.409060  1
  Fe  Fe51  1  0.353252  0.457361  0.391734  1
  Fe  Fe52  1  0.489418  0.729769  0.425767  1
  Fe  Fe53  1  0.853980  0.457375  0.391996  1
  Fe  Fe54  1  0.285712  0.821501  0.375959  1
  Fe  Fe55  1  0.955453  0.911651  0.417982  1
  Fe  Fe56  1  0.455832  0.912405  0.417458  1
  Fe  Fe57  1  0.388428  0.276164  0.400506  1
  Fe  Fe58  1  0.819234  0.638442  0.383905  1
  Fe  Fe59  1  0.887304  0.276242  0.400485  1
  Fe  Fe60  1  0.319924  0.639754  0.383718  1
  Fe  Fe61  1  0.705852  0.911999  0.417731  1
  Fe  Fe62  1  0.205438  0.912061  0.417732  1
  Fe  Fe63  1  0.137942  0.276292  0.400451  1
  Fe  Fe64  1  0.569334  0.639085  0.383809  1
  Fe  Fe65  1  0.637808  0.276173  0.400566  1
  Fe  Fe66  1  0.069819  0.639094  0.383773  1
  Fe  Fe67  1  0.172329  0.094858  0.409588  1
  Fe  Fe68  1  0.671661  0.094454  0.409053  1
  Fe  Fe69  1  0.603152  0.457342  0.392027  1
  Fe  Fe70  1  0.739104  0.729194  0.425882  1
  Fe  Fe71  1  0.104025  0.457395  0.391705  1
  Fe  Fe72  1  0.536026  0.821491  0.375954  1
  Fe  Fe73  1  0.625319  0.002447  0.459207  1
  Fe  Fe74  1  0.125354  0.002487  0.459464  1
  Fe  Fe75  1  0.057381  0.366292  0.442221  1
  Fe  Fe76  1  0.193184  0.638302  0.475786  1
  Fe  Fe77  1  0.557392  0.366173  0.442417  1
  Fe  Fe78  1  0.989196  0.729220  0.425848  1
  Fe  Fe79  1  0.659149  0.820115  0.467652  1
  Fe  Fe80  1  0.159082  0.820173  0.467597  1
  Fe  Fe81  1  0.091595  0.184829  0.450981  1
  Fe  Fe82  1  0.522992  0.547588  0.433937  1
  Fe  Fe83  1  0.591390  0.184455  0.450807  1
  Fe  Fe84  1  0.023485  0.547654  0.433871  1
  Fe  Fe85  1  0.409213  0.820378  0.467520  1
  Fe  Fe86  1  0.909020  0.819919  0.467719  1
  Fe  Fe87  1  0.841191  0.184654  0.450859  1
  Fe  Fe88  1  0.273343  0.547757  0.433804  1
  Fe  Fe89  1  0.341796  0.184633  0.450920  1
  Fe  Fe90  1  0.773119  0.547457  0.434012  1
  Fe  Fe91  1  0.875371  0.002424  0.459445  1
  Fe  Fe92  1  0.375332  0.002508  0.459228  1
  Fe  Fe93  1  0.307469  0.366222  0.442267  1
  Fe  Fe94  1  0.443014  0.638242  0.475854  1
  Fe  Fe95  1  0.807327  0.366242  0.442371  1
  Fe  Fe96  1  0.239487  0.729790  0.425736  1
  Fe  Fe97  1  0.328723  0.910579  0.509312  1
  Fe  Fe98  1  0.828819  0.910378  0.509428  1
  Fe  Fe99  1  0.760948  0.274717  0.492542  1
  Fe  Fe100  1  0.896795  0.547114  0.526074  1
  Fe  Fe101  1  0.261113  0.274730  0.492623  1
  Fe  Fe102  1  0.692830  0.638026  0.475946  1
  Fe  Fe103  1  0.362861  0.728788  0.517711  1
  Fe  Fe104  1  0.862657  0.728582  0.517813  1
  Fe  Fe105  1  0.794805  0.092540  0.500907  1
  Fe  Fe106  1  0.227083  0.456549  0.484115  1
  Fe  Fe107  1  0.294988  0.092661  0.501040  1
  Fe  Fe108  1  0.726988  0.456484  0.484264  1
  Fe  Fe109  1  0.112807  0.728718  0.517688  1
  Fe  Fe110  1  0.612712  0.728653  0.517837  1
  Fe  Fe111  1  0.544807  0.092541  0.500911  1
  Fe  Fe112  1  0.977138  0.456620  0.484138  1
  Fe  Fe113  1  0.044990  0.092662  0.501045  1
  Fe  Fe114  1  0.476934  0.456414  0.484241  1
  Fe  Fe115  1  0.578682  0.910472  0.509329  1
  Fe  Fe116  1  0.078847  0.910485  0.509410  1
  Fe  Fe117  1  0.010976  0.274824  0.492524  1
  Fe  Fe118  1  0.146965  0.547176  0.526005  1
  Fe  Fe119  1  0.511072  0.274624  0.492639  1
  Fe  Fe120  1  0.943000  0.638088  0.475878  1
  Fe  Fe121  1  0.032468  0.818960  0.559580  1
  Fe  Fe122  1  0.532326  0.818980  0.559685  1
  Fe  Fe123  1  0.464463  0.182694  0.542723  1
  Fe  Fe124  1  0.600308  0.455412  0.576215  1
  Fe  Fe125  1  0.964424  0.182778  0.542507  1
  Fe  Fe126  1  0.396781  0.546961  0.526098  1
  Fe  Fe127  1  0.066676  0.637745  0.567940  1
  Fe  Fe128  1  0.566451  0.637445  0.568148  1
  Fe  Fe129  1  0.497998  1.000569  0.551031  1
  Fe  Fe130  1  0.930775  0.365283  0.534233  1
  Fe  Fe131  1  0.998604  1.000549  0.551093  1
  Fe  Fe132  1  0.430582  0.364824  0.534432  1
  Fe  Fe133  1  0.816310  0.637548  0.568080  1
  Fe  Fe134  1  0.316803  0.637614  0.568015  1
  Fe  Fe135  1  0.248405  1.000747  0.551145  1
  Fe  Fe136  1  0.680713  0.365029  0.534355  1
  Fe  Fe137  1  0.748200  1.000374  0.550970  1
  Fe  Fe138  1  0.180645  0.365087  0.534299  1
  Fe  Fe139  1  0.282403  0.819029  0.559535  1
  Fe  Fe140  1  0.782414  0.818910  0.559730  1
  Fe  Fe141  1  0.714441  0.182716  0.542488  1
  Fe  Fe142  1  0.850599  0.455982  0.576104  1
  Fe  Fe143  1  0.214475  0.182755  0.542744  1
  Fe  Fe144  1  0.646611  0.546900  0.526166  1
  Fe  Fe145  1  0.735770  0.727807  0.610247  1
  Fe  Fe146  1  0.236643  0.727860  0.609925  1
  Fe  Fe147  1  0.168134  0.090748  0.592898  1
  Fe  Fe148  1  0.303769  0.363711  0.625998  1
  Fe  Fe149  1  0.667466  0.090345  0.592364  1
  Fe  Fe150  1  0.100691  0.456009  0.576069  1
  Fe  Fe151  1  0.769976  0.546108  0.618179  1
  Fe  Fe152  1  0.270461  0.546117  0.618143  1
  Fe  Fe153  1  0.201987  0.909029  0.601386  1
  Fe  Fe154  1  0.634357  0.273141  0.584220  1
  Fe  Fe155  1  0.701853  0.908910  0.601501  1
  Fe  Fe156  1  0.133943  0.273203  0.584220  1
  Fe  Fe157  1  0.519871  0.545448  0.618233  1
  Fe  Fe158  1  0.020561  0.546760  0.618047  1
  Fe  Fe159  1  0.952491  0.908961  0.601466  1
  Fe  Fe160  1  0.383962  0.272797  0.584493  1
  Fe  Fe161  1  0.451367  0.909038  0.601446  1
  Fe  Fe162  1  0.884342  0.273551  0.583970  1
  Fe  Fe163  1  0.985815  0.727827  0.609956  1
  Fe  Fe164  1  0.486543  0.727841  0.610218  1
  Fe  Fe165  1  0.417628  0.090749  0.592892  1
  Fe  Fe166  1  0.554083  0.363701  0.625992  1
  Fe  Fe167  1  0.917947  0.090350  0.592371  1
  Fe  Fe168  1  0.350377  0.455433  0.576185  1
  Fe  Fe169  1  0.439873  0.634756  0.660358  1
  Fe  Fe170  1  0.938726  0.635739  0.660226  1
  Fe  Fe171  1  0.872839  0.998883  0.642859  1
  Fe  Fe172  1  0.004955  0.273066  0.674997  1
  Fe  Fe173  1  0.370019  0.999488  0.643393  1
  Fe  Fe174  1  0.804476  0.364721  0.625788  1
  Fe  Fe175  1  0.472181  0.451179  0.668314  1
  Fe  Fe176  1  0.974203  0.455189  0.668059  1
  Fe  Fe177  1  0.904692  0.818097  0.652203  1
  Fe  Fe178  1  0.337583  0.181213  0.634794  1
  Fe  Fe179  1  0.406973  0.818179  0.652182  1
  Fe  Fe180  1  0.837728  0.181280  0.633194  1
  Fe  Fe181  1  0.223142  0.453159  0.668239  1
  Fe  Fe182  1  0.723201  0.453125  0.668256  1
  Fe  Fe183  1  0.656365  0.819274  0.652574  1
  Fe  Fe184  1  0.087082  0.181202  0.633963  1
  Fe  Fe185  1  0.155135  0.816674  0.651772  1
  Fe  Fe186  1  0.588151  0.181172  0.633975  1
  Fe  Fe187  1  0.688200  0.634727  0.660381  1
  Fe  Fe188  1  0.190408  0.635781  0.660204  1
  Fe  Fe189  1  0.123329  0.999434  0.643369  1
  Fe  Fe190  1  0.253916  0.271729  0.675401  1
  Fe  Fe191  1  0.619969  0.998918  0.642877  1
  Fe  Fe192  1  0.054337  0.364746  0.625786  1
  Fe  Fe193  1  0.142366  0.540375  0.709436  1
  Fe  Fe194  1  0.640143  0.539235  0.709466  1
  Fe  Fe195  1  0.577979  0.914271  0.693918  1
  Fe  Fe196  1  0.709618  0.174048  0.724021  1
  Fe  Fe197  1  0.076270  0.907851  0.692681  1
  Fe  Fe198  1  0.511170  0.271879  0.675385  1
  Fe  Fe199  1  0.174218  0.353780  0.717170  1
  Fe  Fe200  1  0.672432  0.353846  0.717174  1
  Fe  Fe201  1  0.609568  0.726441  0.701340  1
  Fe  Fe202  1  0.046239  0.092137  0.683746  1
  Fe  Fe203  1  0.108378  0.724038  0.701167  1
  Fe  Fe204  1  0.539202  0.092079  0.683802  1
  Fe  Fe205  1  0.924570  0.356302  0.717197  1
  Fe  Fe206  1  0.422697  0.352506  0.716646  1
  Fe  Fe207  1  0.360258  0.725311  0.701202  1
  Fe  Fe208  1  0.792842  0.092206  0.682531  1
  Fe  Fe209  1  0.857762  0.725299  0.701228  1
  Fe  Fe210  1  0.293940  0.094649  0.685477  1
  Fe  Fe211  1  0.391709  0.539230  0.709454  1
  Fe  Fe212  1  0.890652  0.540367  0.709451  1
  Fe  Fe213  1  0.829117  0.914266  0.693909  1
  Fe  Fe214  1  0.957638  0.174039  0.724017  1
  Fe  Fe215  1  0.324474  0.907823  0.692691  1
  Fe  Fe216  1  0.761417  0.273125  0.674996  1
