# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.12139278
_cell_length_b   13.12481609
_cell_length_c   48.05971930
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe288
_cell_volume   7875.11230019
_cell_formula_units_Z   288
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  0.777239  0.101808  0.299503  1
  Fe  Fe2  1  0.106500  0.772519  0.299503  1
  Fe  Fe3  1  0.048887  0.044236  0.332388  1
  Fe  Fe4  1  0.411525  0.072575  0.315576  1
  Fe  Fe5  1  0.744506  0.739819  0.315672  1
  Fe  Fe6  1  0.077269  0.406833  0.315576  1
  Fe  Fe7  1  0.442816  0.438102  0.300004  1
  Fe  Fe8  1  0.385860  0.708294  0.333545  1
  Fe  Fe9  1  0.712950  0.381203  0.333541  1
  Fe  Fe10  1  0.577269  0.906833  0.315576  1
  Fe  Fe11  1  0.911525  0.572575  0.315576  1
  Fe  Fe12  1  0.942816  0.938102  0.300004  1
  Fe  Fe13  1  0.212950  0.881203  0.333541  1
  Fe  Fe14  1  0.548887  0.544236  0.332388  1
  Fe  Fe15  1  0.885860  0.208294  0.333545  1
  Fe  Fe16  1  0.244506  0.239819  0.315672  1
  Fe  Fe17  1  0.277239  0.601808  0.299503  1
  Fe  Fe18  1  0.606500  0.272519  0.299503  1
  Fe  Fe19  1  0.759618  0.920861  0.307364  1
  Fe  Fe20  1  0.093279  0.588572  0.307110  1
  Fe  Fe21  1  0.036158  0.865216  0.343187  1
  Fe  Fe22  1  0.395238  0.890571  0.323705  1
  Fe  Fe23  1  0.730151  0.559114  0.324040  1
  Fe  Fe24  1  0.063777  0.225489  0.324040  1
  Fe  Fe25  1  0.425557  0.254913  0.307364  1
  Fe  Fe26  1  0.369902  0.531473  0.343187  1
  Fe  Fe27  1  0.789317  0.284618  0.291820  1
  Fe  Fe28  1  0.593279  0.088572  0.307110  1
  Fe  Fe29  1  0.925557  0.754913  0.307364  1
  Fe  Fe30  1  0.869902  0.031473  0.343187  1
  Fe  Fe31  1  0.230151  0.059114  0.324040  1
  Fe  Fe32  1  0.563777  0.725489  0.324040  1
  Fe  Fe33  1  0.895238  0.390571  0.323705  1
  Fe  Fe34  1  0.259618  0.420861  0.307364  1
  Fe  Fe35  1  0.289317  0.784618  0.291820  1
  Fe  Fe36  1  0.536158  0.365216  0.343187  1
  Fe  Fe37  1  0.691232  0.021101  0.350079  1
  Fe  Fe38  1  0.025823  0.686509  0.350079  1
  Fe  Fe39  1  0.973616  0.968970  0.385024  1
  Fe  Fe40  1  0.332582  0.994482  0.366644  1
  Fe  Fe41  1  0.666137  0.661483  0.366690  1
  Fe  Fe42  1  0.999143  0.327921  0.366645  1
  Fe  Fe43  1  0.357935  0.353215  0.350270  1
  Fe  Fe44  1  0.306791  0.636145  0.384831  1
  Fe  Fe45  1  0.640792  0.302142  0.384830  1
  Fe  Fe46  1  0.499143  0.827921  0.366645  1
  Fe  Fe47  1  0.832582  0.494482  0.366644  1
  Fe  Fe48  1  0.857935  0.853215  0.350270  1
  Fe  Fe49  1  0.140792  0.802142  0.384830  1
  Fe  Fe50  1  0.473616  0.468970  0.385024  1
  Fe  Fe51  1  0.806791  0.136145  0.384831  1
  Fe  Fe52  1  0.166137  0.161483  0.366690  1
  Fe  Fe53  1  0.191232  0.521101  0.350079  1
  Fe  Fe54  1  0.525823  0.186509  0.350079  1
  Fe  Fe55  1  0.678622  0.841341  0.358325  1
  Fe  Fe56  1  0.012138  0.507414  0.358262  1
  Fe  Fe57  1  0.960839  0.788854  0.393130  1
  Fe  Fe58  1  0.319839  0.815238  0.375451  1
  Fe  Fe59  1  0.652238  0.482973  0.375766  1
  Fe  Fe60  1  0.987573  0.147640  0.375769  1
  Fe  Fe61  1  0.346061  0.173902  0.358325  1
  Fe  Fe62  1  0.293639  0.456054  0.393129  1
  Fe  Fe63  1  0.705152  0.200470  0.341988  1
  Fe  Fe64  1  0.512138  0.007414  0.358262  1
  Fe  Fe65  1  0.846061  0.673902  0.358325  1
  Fe  Fe66  1  0.793639  0.956054  0.393129  1
  Fe  Fe67  1  0.152238  0.982973  0.375766  1
  Fe  Fe68  1  0.487573  0.647640  0.375769  1
  Fe  Fe69  1  0.819839  0.315238  0.375451  1
  Fe  Fe70  1  0.178622  0.341341  0.358325  1
  Fe  Fe71  1  0.205152  0.700470  0.341988  1
  Fe  Fe72  1  0.460839  0.288854  0.393130  1
  Fe  Fe73  1  0.614375  0.943257  0.401226  1
  Fe  Fe74  1  0.948090  0.609544  0.401226  1
  Fe  Fe75  1  0.896666  0.891727  0.435912  1
  Fe  Fe76  1  0.255435  0.917621  0.418227  1
  Fe  Fe77  1  0.588855  0.584428  0.418469  1
  Fe  Fe78  1  0.922043  0.251017  0.418230  1
  Fe  Fe79  1  0.281227  0.276403  0.401224  1
  Fe  Fe80  1  0.229927  0.558512  0.435920  1
  Fe  Fe81  1  0.563469  0.224971  0.435920  1
  Fe  Fe82  1  0.422043  0.751017  0.418230  1
  Fe  Fe83  1  0.755435  0.417621  0.418227  1
  Fe  Fe84  1  0.781227  0.776403  0.401224  1
  Fe  Fe85  1  0.063469  0.724971  0.435920  1
  Fe  Fe86  1  0.396666  0.391727  0.435912  1
  Fe  Fe87  1  0.729927  0.058512  0.435920  1
  Fe  Fe88  1  0.088855  0.084428  0.418469  1
  Fe  Fe89  1  0.114375  0.443257  0.401226  1
  Fe  Fe90  1  0.448090  0.109544  0.401226  1
  Fe  Fe91  1  0.601646  0.763785  0.409518  1
  Fe  Fe92  1  0.934950  0.430290  0.409500  1
  Fe  Fe93  1  0.884089  0.712140  0.444126  1
  Fe  Fe94  1  0.242703  0.738202  0.427320  1
  Fe  Fe95  1  0.576093  0.404664  0.427332  1
  Fe  Fe96  1  0.909171  0.071591  0.427333  1
  Fe  Fe97  1  0.268435  0.096994  0.409514  1
  Fe  Fe98  1  0.217329  0.378890  0.444129  1
  Fe  Fe99  1  0.627441  0.122653  0.393036  1
  Fe  Fe100  1  0.434950  0.930290  0.409500  1
  Fe  Fe101  1  0.768435  0.596994  0.409514  1
  Fe  Fe102  1  0.717329  0.878890  0.444129  1
  Fe  Fe103  1  0.076093  0.904664  0.427332  1
  Fe  Fe104  1  0.409171  0.571591  0.427333  1
  Fe  Fe105  1  0.742703  0.238202  0.427320  1
  Fe  Fe106  1  0.101646  0.263785  0.409518  1
  Fe  Fe107  1  0.127441  0.622653  0.393036  1
  Fe  Fe108  1  0.384089  0.212140  0.444126  1
  Fe  Fe109  1  0.537468  0.866163  0.452217  1
  Fe  Fe110  1  0.870879  0.532748  0.452207  1
  Fe  Fe111  1  0.820732  0.814304  0.487112  1
  Fe  Fe112  1  0.177961  0.840628  0.469908  1
  Fe  Fe113  1  0.511271  0.507331  0.469904  1
  Fe  Fe114  1  0.844548  0.174045  0.469906  1
  Fe  Fe115  1  0.204194  0.199445  0.452219  1
  Fe  Fe116  1  0.154075  0.480963  0.487135  1
  Fe  Fe117  1  0.487393  0.147656  0.487125  1
  Fe  Fe118  1  0.344548  0.674045  0.469906  1
  Fe  Fe119  1  0.677961  0.340628  0.469908  1
  Fe  Fe120  1  0.704194  0.699445  0.452219  1
  Fe  Fe121  1  0.987393  0.647656  0.487125  1
  Fe  Fe122  1  0.320732  0.314304  0.487112  1
  Fe  Fe123  1  0.654075  0.980963  0.487135  1
  Fe  Fe124  1  0.011271  0.007331  0.469904  1
  Fe  Fe125  1  0.037468  0.366163  0.452217  1
  Fe  Fe126  1  0.370879  0.032748  0.452207  1
  Fe  Fe127  1  0.524005  0.687023  0.460907  1
  Fe  Fe128  1  0.857426  0.353560  0.460865  1
  Fe  Fe129  1  0.807042  0.635053  0.494709  1
  Fe  Fe130  1  0.166019  0.660673  0.478855  1
  Fe  Fe131  1  0.499346  0.327356  0.478832  1
  Fe  Fe132  1  0.832657  0.994035  0.478838  1
  Fe  Fe133  1  0.190935  0.020086  0.460907  1
  Fe  Fe134  1  0.140363  0.301731  0.494709  1
  Fe  Fe135  1  0.550721  0.045514  0.444147  1
  Fe  Fe136  1  0.357426  0.853560  0.460865  1
  Fe  Fe137  1  0.690935  0.520086  0.460907  1
  Fe  Fe138  1  0.640363  0.801731  0.494709  1
  Fe  Fe139  1  0.999346  0.827356  0.478832  1
  Fe  Fe140  1  0.332657  0.494035  0.478838  1
  Fe  Fe141  1  0.666019  0.160673  0.478855  1
  Fe  Fe142  1  0.024005  0.187023  0.460907  1
  Fe  Fe143  1  0.050721  0.545514  0.444147  1
  Fe  Fe144  1  0.307042  0.135053  0.494709  1
  Fe  Fe145  1  0.459167  0.790136  0.503366  1
  Fe  Fe146  1  0.792553  0.456730  0.503387  1
  Fe  Fe147  1  0.744786  0.736907  0.536927  1
  Fe  Fe148  1  0.101639  0.762382  0.521885  1
  Fe  Fe149  1  0.434970  0.429064  0.521891  1
  Fe  Fe150  1  0.768304  0.095687  0.521908  1
  Fe  Fe151  1  0.125894  0.123379  0.503370  1
  Fe  Fe152  1  0.078021  0.403766  0.536890  1
  Fe  Fe153  1  0.411222  0.070417  0.536977  1
  Fe  Fe154  1  0.268304  0.595687  0.521908  1
  Fe  Fe155  1  0.601639  0.262382  0.521885  1
  Fe  Fe156  1  0.625894  0.623379  0.503370  1
  Fe  Fe157  1  0.911222  0.570417  0.536977  1
  Fe  Fe158  1  0.244786  0.236907  0.536927  1
  Fe  Fe159  1  0.578021  0.903766  0.536890  1
  Fe  Fe160  1  0.934970  0.929064  0.521891  1
  Fe  Fe161  1  0.959167  0.290136  0.503366  1
  Fe  Fe162  1  0.292553  0.956730  0.503387  1
  Fe  Fe163  1  0.445756  0.610735  0.512429  1
  Fe  Fe164  1  0.779128  0.277375  0.512448  1
  Fe  Fe165  1  0.728060  0.562424  0.545783  1
  Fe  Fe166  1  0.091429  0.581054  0.530531  1
  Fe  Fe167  1  0.424824  0.247705  0.530512  1
  Fe  Fe168  1  0.758231  0.914247  0.530543  1
  Fe  Fe169  1  0.112502  0.944001  0.512446  1
  Fe  Fe170  1  0.061388  0.229142  0.545732  1
  Fe  Fe171  1  0.473620  0.968500  0.494716  1
  Fe  Fe172  1  0.279128  0.777375  0.512448  1
  Fe  Fe173  1  0.612502  0.444001  0.512446  1
  Fe  Fe174  1  0.561388  0.729142  0.545732  1
  Fe  Fe175  1  0.924824  0.747705  0.530512  1
  Fe  Fe176  1  0.258231  0.414247  0.530543  1
  Fe  Fe177  1  0.591429  0.081054  0.530531  1
  Fe  Fe178  1  0.945756  0.110735  0.512429  1
  Fe  Fe179  1  0.973620  0.468500  0.494716  1
  Fe  Fe180  1  0.228060  0.062424  0.545783  1
  Fe  Fe181  1  0.379455  0.718680  0.554731  1
  Fe  Fe182  1  0.712833  0.385366  0.554763  1
  Fe  Fe183  1  0.622272  0.654072  0.591726  1
  Fe  Fe184  1  0.028856  0.671030  0.573990  1
  Fe  Fe185  1  0.362470  0.337493  0.574044  1
  Fe  Fe186  1  0.695653  0.004410  0.573969  1
  Fe  Fe187  1  0.046013  0.052076  0.554693  1
  Fe  Fe188  1  0.955327  0.320968  0.591785  1
  Fe  Fe189  1  0.289680  0.987643  0.591781  1
  Fe  Fe190  1  0.195653  0.504410  0.573969  1
  Fe  Fe191  1  0.528856  0.171030  0.573990  1
  Fe  Fe192  1  0.546013  0.552076  0.554693  1
  Fe  Fe193  1  0.789680  0.487643  0.591781  1
  Fe  Fe194  1  0.122272  0.154072  0.591726  1
  Fe  Fe195  1  0.455327  0.820968  0.591785  1
  Fe  Fe196  1  0.862470  0.837493  0.574044  1
  Fe  Fe197  1  0.879455  0.218680  0.554731  1
  Fe  Fe198  1  0.212833  0.885366  0.554763  1
  Fe  Fe199  1  0.371622  0.532517  0.564578  1
  Fe  Fe200  1  0.704875  0.199373  0.564547  1
  Fe  Fe201  1  0.571751  0.486720  0.601621  1
  Fe  Fe202  1  0.002288  0.489083  0.580561  1
  Fe  Fe203  1  0.335975  0.156396  0.580683  1
  Fe  Fe204  1  0.668760  0.822409  0.580481  1
  Fe  Fe205  1  0.038284  0.865814  0.564533  1
  Fe  Fe206  1  0.905274  0.153499  0.601712  1
  Fe  Fe207  1  0.394777  0.895735  0.545738  1
  Fe  Fe208  1  0.204875  0.699373  0.564547  1
  Fe  Fe209  1  0.538284  0.365814  0.564533  1
  Fe  Fe210  1  0.405274  0.653499  0.601712  1
  Fe  Fe211  1  0.835975  0.656396  0.580683  1
  Fe  Fe212  1  0.168760  0.322409  0.580481  1
  Fe  Fe213  1  0.502288  0.989083  0.580561  1
  Fe  Fe214  1  0.871622  0.032517  0.564578  1
  Fe  Fe215  1  0.894777  0.395735  0.545738  1
  Fe  Fe216  1  0.071751  0.986720  0.601621  1
  Fe  Fe217  1  0.230372  0.619829  0.610051  1
  Fe  Fe218  1  0.563140  0.286116  0.610058  1
  Fe  Fe219  1  0.475856  0.529344  0.648107  1
  Fe  Fe220  1  0.915226  0.512252  0.627197  1
  Fe  Fe221  1  0.248034  0.177925  0.626984  1
  Fe  Fe222  1  0.581425  0.844698  0.626871  1
  Fe  Fe223  1  0.897275  0.952382  0.610129  1
  Fe  Fe224  1  0.809192  0.196312  0.648132  1
  Fe  Fe225  1  0.142381  0.862206  0.648026  1
  Fe  Fe226  1  0.081425  0.344698  0.626871  1
  Fe  Fe227  1  0.415226  0.012252  0.627197  1
  Fe  Fe228  1  0.397275  0.452382  0.610129  1
  Fe  Fe229  1  0.642381  0.362206  0.648026  1
  Fe  Fe230  1  0.975856  0.029344  0.648107  1
  Fe  Fe231  1  0.309192  0.696312  0.648132  1
  Fe  Fe232  1  0.748034  0.677925  0.626984  1
  Fe  Fe233  1  0.730372  0.119829  0.610051  1
  Fe  Fe234  1  0.063140  0.786116  0.610058  1
  Fe  Fe235  1  0.245935  0.395880  0.619801  1
  Fe  Fe236  1  0.579074  0.062875  0.619959  1
  Fe  Fe237  1  0.437006  0.356107  0.655920  1
  Fe  Fe238  1  0.859132  0.355067  0.636959  1
  Fe  Fe239  1  0.191107  0.020884  0.636500  1
  Fe  Fe240  1  0.524626  0.688229  0.636711  1
  Fe  Fe241  1  0.913298  0.727048  0.620989  1
  Fe  Fe242  1  0.770355  0.023159  0.655686  1
  Fe  Fe243  1  0.238802  0.820212  0.601773  1
  Fe  Fe244  1  0.079074  0.562875  0.619959  1
  Fe  Fe245  1  0.413298  0.227048  0.620989  1
  Fe  Fe246  1  0.270355  0.523159  0.655686  1
  Fe  Fe247  1  0.691107  0.520884  0.636500  1
  Fe  Fe248  1  0.024626  0.188229  0.636711  1
  Fe  Fe249  1  0.359132  0.855067  0.636959  1
  Fe  Fe250  1  0.745935  0.895880  0.619801  1
  Fe  Fe251  1  0.738802  0.320212  0.601773  1
  Fe  Fe252  1  0.937006  0.856107  0.655920  1
  Fe  Fe253  1  0.120235  0.455940  0.662272  1
  Fe  Fe254  1  0.453122  0.120056  0.664921  1
  Fe  Fe255  1  0.319058  0.400320  0.699363  1
  Fe  Fe256  1  0.768368  0.383318  0.683084  1
  Fe  Fe257  1  0.102347  0.051065  0.683067  1
  Fe  Fe258  1  0.435804  0.717638  0.683157  1
  Fe  Fe259  1  0.785057  0.790960  0.662637  1
  Fe  Fe260  1  0.651256  0.065490  0.699303  1
  Fe  Fe261  1  0.984952  0.736983  0.699479  1
  Fe  Fe262  1  0.935804  0.217638  0.683157  1
  Fe  Fe263  1  0.268368  0.883318  0.683084  1
  Fe  Fe264  1  0.285057  0.290960  0.662637  1
  Fe  Fe265  1  0.484952  0.236983  0.699479  1
  Fe  Fe266  1  0.819058  0.900320  0.699363  1
  Fe  Fe267  1  0.151256  0.565490  0.699303  1
  Fe  Fe268  1  0.602347  0.551065  0.683067  1
  Fe  Fe269  1  0.620235  0.955940  0.662272  1
  Fe  Fe270  1  0.953122  0.620056  0.664921  1
  Fe  Fe271  1  0.137653  0.223650  0.672274  1
  Fe  Fe272  1  0.470928  0.892103  0.673366  1
  Fe  Fe273  1  0.309216  0.197832  0.706688  1
  Fe  Fe274  1  0.716746  0.219018  0.692932  1
  Fe  Fe275  1  0.050956  0.887733  0.692923  1
  Fe  Fe276  1  0.383504  0.553704  0.692919  1
  Fe  Fe277  1  0.801668  0.557608  0.672118  1
  Fe  Fe278  1  0.644700  0.862731  0.706602  1
  Fe  Fe279  1  0.102820  0.689421  0.655804  1
  Fe  Fe280  1  0.970928  0.392103  0.673366  1
  Fe  Fe281  1  0.301668  0.057608  0.672118  1
  Fe  Fe282  1  0.144700  0.362731  0.706602  1
  Fe  Fe283  1  0.550956  0.387733  0.692923  1
  Fe  Fe284  1  0.883504  0.053704  0.692919  1
  Fe  Fe285  1  0.216746  0.719018  0.692932  1
  Fe  Fe286  1  0.637653  0.723650  0.672274  1
  Fe  Fe287  1  0.602820  0.189421  0.655804  1
  Fe  Fe288  1  0.809216  0.697832  0.706688  1
