# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.65372554
_cell_length_b   12.65383902
_cell_length_c   45.82697934
_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   6981.7502675
_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  0.895538  0.226780  0.286272  1
  Fe  Fe2  1  0.228631  0.894020  0.286194  1
  Fe  Fe3  1  0.144118  0.144154  0.325138  1
  Fe  Fe4  1  0.517151  0.184461  0.304782  1
  Fe  Fe5  1  0.852537  0.850191  0.305046  1
  Fe  Fe6  1  0.184870  0.518690  0.305279  1
  Fe  Fe7  1  0.559720  0.561939  0.286557  1
  Fe  Fe8  1  0.478093  0.810273  0.324288  1
  Fe  Fe9  1  0.811836  0.478172  0.324694  1
  Fe  Fe10  1  0.684948  0.016665  0.304782  1
  Fe  Fe11  1  0.019177  0.684384  0.305279  1
  Fe  Fe12  1  0.062431  0.059230  0.286557  1
  Fe  Fe13  1  0.310757  0.977609  0.324288  1
  Fe  Fe14  1  0.644639  0.643633  0.325138  1
  Fe  Fe15  1  0.978658  0.311350  0.324694  1
  Fe  Fe16  1  0.350678  0.352050  0.305045  1
  Fe  Fe17  1  0.394511  0.728140  0.286194  1
  Fe  Fe18  1  0.727270  0.395048  0.286272  1
  Fe  Fe19  1  0.872848  0.038478  0.295522  1
  Fe  Fe20  1  0.206271  0.705782  0.295737  1
  Fe  Fe21  1  0.125067  0.957335  0.333819  1
  Fe  Fe22  1  0.497370  0.996885  0.314045  1
  Fe  Fe23  1  0.835448  0.662768  0.316227  1
  Fe  Fe24  1  0.163253  0.334962  0.316227  1
  Fe  Fe25  1  0.538966  0.372359  0.295522  1
  Fe  Fe26  1  0.457821  0.624581  0.333819  1
  Fe  Fe27  1  0.916783  0.416291  0.277360  1
  Fe  Fe28  1  0.705949  0.205461  0.295425  1
  Fe  Fe29  1  0.039776  0.871813  0.295727  1
  Fe  Fe30  1  0.090227  0.244798  0.278101  1
  Fe  Fe31  1  0.325670  0.165914  0.313203  1
  Fe  Fe32  1  0.666399  0.825185  0.313203  1
  Fe  Fe33  1  0.998535  0.498050  0.315757  1
  Fe  Fe34  1  0.372300  0.539287  0.295727  1
  Fe  Fe35  1  0.291566  0.791080  0.333759  1
  Fe  Fe36  1  0.745291  0.589735  0.278101  1
  Fe  Fe37  1  0.772653  0.105539  0.342279  1
  Fe  Fe38  1  0.106126  0.772049  0.342644  1
  Fe  Fe39  1  0.027462  0.027456  0.379710  1
  Fe  Fe40  1  0.399571  0.066661  0.360686  1
  Fe  Fe41  1  0.733395  0.733057  0.361438  1
  Fe  Fe42  1  0.066445  0.399833  0.362046  1
  Fe  Fe43  1  0.439525  0.438717  0.342482  1
  Fe  Fe44  1  0.360834  0.693861  0.379928  1
  Fe  Fe45  1  0.694264  0.360262  0.379534  1
  Fe  Fe46  1  0.567145  0.899088  0.360686  1
  Fe  Fe47  1  0.900318  0.565961  0.362046  1
  Fe  Fe48  1  0.939202  0.939040  0.342482  1
  Fe  Fe49  1  0.194345  0.860350  0.379928  1
  Fe  Fe50  1  0.527940  0.526978  0.379710  1
  Fe  Fe51  1  0.860745  0.193780  0.379534  1
  Fe  Fe52  1  0.233541  0.232911  0.361438  1
  Fe  Fe53  1  0.272534  0.605641  0.342644  1
  Fe  Fe54  1  0.606025  0.272168  0.342279  1
  Fe  Fe55  1  0.752879  0.918297  0.351424  1
  Fe  Fe56  1  0.086400  0.585915  0.352133  1
  Fe  Fe57  1  0.008358  0.841336  0.388951  1
  Fe  Fe58  1  0.380472  0.879988  0.370579  1
  Fe  Fe59  1  0.713944  0.546511  0.370889  1
  Fe  Fe60  1  0.046995  0.213460  0.370890  1
  Fe  Fe61  1  0.418782  0.252394  0.351424  1
  Fe  Fe62  1  0.341819  0.507874  0.388951  1
  Fe  Fe63  1  0.792634  0.292148  0.333106  1
  Fe  Fe64  1  0.586190  0.085705  0.351472  1
  Fe  Fe65  1  0.920681  0.752914  0.352256  1
  Fe  Fe66  1  0.958993  0.125293  0.333293  1
  Fe  Fe67  1  0.213937  0.046250  0.370821  1
  Fe  Fe68  1  0.546734  0.713453  0.370820  1
  Fe  Fe69  1  0.880338  0.379854  0.370757  1
  Fe  Fe70  1  0.253399  0.420196  0.352256  1
  Fe  Fe71  1  0.174804  0.674320  0.388962  1
  Fe  Fe72  1  0.625779  0.458507  0.333293  1
  Fe  Fe73  1  0.655159  0.987885  0.397855  1
  Fe  Fe74  1  0.988740  0.654861  0.398454  1
  Fe  Fe75  1  0.910276  0.909986  0.435138  1
  Fe  Fe76  1  0.282912  0.948726  0.416874  1
  Fe  Fe77  1  0.615912  0.615740  0.416895  1
  Fe  Fe78  1  0.949367  0.282152  0.416866  1
  Fe  Fe79  1  0.322051  0.321395  0.398188  1
  Fe  Fe80  1  0.243814  0.576569  0.435235  1
  Fe  Fe81  1  0.576933  0.243083  0.435021  1
  Fe  Fe82  1  0.449209  0.782430  0.416874  1
  Fe  Fe83  1  0.782635  0.448884  0.416865  1
  Fe  Fe84  1  0.821878  0.821568  0.398188  1
  Fe  Fe85  1  0.077051  0.743332  0.435235  1
  Fe  Fe86  1  0.410468  0.409794  0.435138  1
  Fe  Fe87  1  0.743565  0.076451  0.435021  1
  Fe  Fe88  1  0.116223  0.115429  0.416895  1
  Fe  Fe89  1  0.155344  0.488257  0.398454  1
  Fe  Fe90  1  0.488368  0.154676  0.397855  1
  Fe  Fe91  1  0.635350  0.802170  0.407457  1
  Fe  Fe92  1  0.968881  0.468398  0.407938  1
  Fe  Fe93  1  0.890729  0.723839  0.444534  1
  Fe  Fe94  1  0.263153  0.762670  0.426081  1
  Fe  Fe95  1  0.596551  0.429240  0.425871  1
  Fe  Fe96  1  0.929723  0.096069  0.425871  1
  Fe  Fe97  1  0.302653  0.134867  0.407457  1
  Fe  Fe98  1  0.224321  0.390247  0.444534  1
  Fe  Fe99  1  0.674606  0.174122  0.388665  1
  Fe  Fe100  1  0.469015  0.968532  0.407176  1
  Fe  Fe101  1  0.802036  0.635527  0.407775  1
  Fe  Fe102  1  0.841206  0.007461  0.388681  1
  Fe  Fe103  1  0.096528  0.929547  0.426014  1
  Fe  Fe104  1  0.430029  0.596045  0.426014  1
  Fe  Fe105  1  0.763123  0.262641  0.425841  1
  Fe  Fe106  1  0.136010  0.301553  0.407775  1
  Fe  Fe107  1  0.057523  0.557042  0.444611  1
  Fe  Fe108  1  0.507945  0.340722  0.388681  1
  Fe  Fe109  1  0.537732  0.870897  0.453655  1
  Fe  Fe110  1  0.871083  0.537522  0.453881  1
  Fe  Fe111  1  0.792949  0.792649  0.490681  1
  Fe  Fe112  1  0.165357  0.831663  0.472241  1
  Fe  Fe113  1  0.498865  0.498180  0.472196  1
  Fe  Fe114  1  0.832035  0.164977  0.472165  1
  Fe  Fe115  1  0.204802  0.203849  0.453789  1
  Fe  Fe116  1  0.126445  0.459203  0.490715  1
  Fe  Fe117  1  0.459733  0.125807  0.490621  1
  Fe  Fe118  1  0.332144  0.664876  0.472241  1
  Fe  Fe119  1  0.665458  0.331554  0.472165  1
  Fe  Fe120  1  0.704330  0.704321  0.453789  1
  Fe  Fe121  1  0.959683  0.625965  0.490715  1
  Fe  Fe122  1  0.293129  0.292468  0.490681  1
  Fe  Fe123  1  0.626287  0.959253  0.490621  1
  Fe  Fe124  1  0.998661  0.998385  0.472196  1
  Fe  Fe125  1  0.038003  0.370602  0.453881  1
  Fe  Fe126  1  0.371378  0.037251  0.453655  1
  Fe  Fe127  1  0.518245  0.684548  0.463034  1
  Fe  Fe128  1  0.851636  0.351155  0.463019  1
  Fe  Fe129  1  0.773455  0.606279  0.499979  1
  Fe  Fe130  1  0.145943  0.645462  0.481460  1
  Fe  Fe131  1  0.479317  0.311988  0.481406  1
  Fe  Fe132  1  0.812468  0.978837  0.481406  1
  Fe  Fe133  1  0.185030  0.017764  0.463034  1
  Fe  Fe134  1  0.106759  0.272975  0.499979  1
  Fe  Fe135  1  0.557407  0.056925  0.444235  1
  Fe  Fe136  1  0.351588  0.851106  0.463043  1
  Fe  Fe137  1  0.684923  0.517827  0.463018  1
  Fe  Fe138  1  0.724000  0.890431  0.444363  1
  Fe  Fe139  1  0.979159  0.812218  0.481445  1
  Fe  Fe140  1  0.312699  0.478678  0.481445  1
  Fe  Fe141  1  0.645870  0.145389  0.481374  1
  Fe  Fe142  1  0.018309  0.184442  0.463018  1
  Fe  Fe143  1  0.940130  0.439650  0.500009  1
  Fe  Fe144  1  0.390913  0.223518  0.444363  1
  Fe  Fe145  1  0.420539  0.753298  0.509180  1
  Fe  Fe146  1  0.753935  0.420009  0.509274  1
  Fe  Fe147  1  0.675892  0.674941  0.546106  1
  Fe  Fe148  1  0.048078  0.714386  0.527654  1
  Fe  Fe149  1  0.381561  0.380878  0.527698  1
  Fe  Fe150  1  0.714764  0.047708  0.527730  1
  Fe  Fe151  1  0.087093  0.086794  0.509214  1
  Fe  Fe152  1  0.008844  0.342011  0.546240  1
  Fe  Fe153  1  0.342219  0.008661  0.546014  1
  Fe  Fe154  1  0.214865  0.547599  0.527654  1
  Fe  Fe155  1  0.548187  0.214285  0.527730  1
  Fe  Fe156  1  0.587274  0.586614  0.509214  1
  Fe  Fe157  1  0.842490  0.508366  0.546240  1
  Fe  Fe158  1  0.175420  0.175414  0.546106  1
  Fe  Fe159  1  0.509139  0.841740  0.546014  1
  Fe  Fe160  1  0.881357  0.881082  0.527698  1
  Fe  Fe161  1  0.920489  0.253455  0.509274  1
  Fe  Fe162  1  0.253777  0.920059  0.509180  1
  Fe  Fe163  1  0.401063  0.567044  0.518449  1
  Fe  Fe164  1  0.734352  0.233873  0.518521  1
  Fe  Fe165  1  0.656222  0.488831  0.555532  1
  Fe  Fe166  1  0.028634  0.528156  0.536852  1
  Fe  Fe167  1  0.361914  0.194821  0.536877  1
  Fe  Fe168  1  0.695299  0.861435  0.536877  1
  Fe  Fe169  1  0.067523  0.900584  0.518450  1
  Fe  Fe170  1  0.989310  0.155744  0.555532  1
  Fe  Fe171  1  0.440092  0.939612  0.499886  1
  Fe  Fe172  1  0.234279  0.733800  0.518435  1
  Fe  Fe173  1  0.567754  0.400425  0.518489  1
  Fe  Fe174  1  0.606767  0.772983  0.499916  1
  Fe  Fe175  1  0.861977  0.694714  0.536861  1
  Fe  Fe176  1  0.195193  0.361498  0.536861  1
  Fe  Fe177  1  0.528586  0.028107  0.536876  1
  Fe  Fe178  1  0.900905  0.067274  0.518489  1
  Fe  Fe179  1  0.822815  0.322337  0.555660  1
  Fe  Fe180  1  0.273463  0.106287  0.499916  1
  Fe  Fe181  1  0.303171  0.635930  0.564659  1
  Fe  Fe182  1  0.636657  0.302811  0.564874  1
  Fe  Fe183  1  0.558344  0.557694  0.601707  1
  Fe  Fe184  1  0.931014  0.596833  0.583021  1
  Fe  Fe185  1  0.263999  0.263833  0.583000  1
  Fe  Fe186  1  0.597588  0.930378  0.583029  1
  Fe  Fe187  1  0.969754  0.969469  0.564757  1
  Fe  Fe188  1  0.891854  0.224587  0.602039  1
  Fe  Fe189  1  0.224878  0.891006  0.601441  1
  Fe  Fe190  1  0.097310  0.430536  0.583021  1
  Fe  Fe191  1  0.430855  0.097110  0.583029  1
  Fe  Fe192  1  0.469946  0.469277  0.564757  1
  Fe  Fe193  1  0.725063  0.391377  0.602039  1
  Fe  Fe194  1  0.058171  0.057867  0.601707  1
  Fe  Fe195  1  0.391482  0.724401  0.601441  1
  Fe  Fe196  1  0.764310  0.763522  0.583000  1
  Fe  Fe197  1  0.803289  0.136179  0.564874  1
  Fe  Fe198  1  0.136408  0.802694  0.564660  1
  Fe  Fe199  1  0.283694  0.449716  0.573881  1
  Fe  Fe200  1  0.617099  0.116621  0.574053  1
  Fe  Fe201  1  0.539016  0.371801  0.611214  1
  Fe  Fe202  1  0.911207  0.410730  0.592719  1
  Fe  Fe203  1  0.244212  0.077709  0.592120  1
  Fe  Fe204  1  0.578186  0.743735  0.592120  1
  Fe  Fe205  1  0.950193  0.783217  0.573881  1
  Fe  Fe206  1  0.872277  0.038540  0.611214  1
  Fe  Fe207  1  0.322699  0.822221  0.555284  1
  Fe  Fe208  1  0.117070  0.616592  0.573814  1
  Fe  Fe209  1  0.450499  0.283193  0.574024  1
  Fe  Fe210  1  0.489494  0.655423  0.555361  1
  Fe  Fe211  1  0.744872  0.577092  0.592438  1
  Fe  Fe212  1  0.077569  0.244395  0.592438  1
  Fe  Fe213  1  0.411341  0.910864  0.591956  1
  Fe  Fe214  1  0.783671  0.950022  0.574024  1
  Fe  Fe215  1  0.705616  0.205140  0.611229  1
  Fe  Fe216  1  0.155901  0.989015  0.555361  1
  Fe  Fe217  1  0.185877  0.518912  0.619967  1
  Fe  Fe218  1  0.519477  0.185482  0.620361  1
  Fe  Fe219  1  0.441020  0.440223  0.657413  1
  Fe  Fe220  1  0.813077  0.480175  0.639209  1
  Fe  Fe221  1  0.146681  0.146351  0.638457  1
  Fe  Fe222  1  0.479905  0.813301  0.637849  1
  Fe  Fe223  1  0.852282  0.852284  0.620185  1
  Fe  Fe224  1  0.774197  0.107095  0.657616  1
  Fe  Fe225  1  0.107688  0.773622  0.657251  1
  Fe  Fe226  1  0.980651  0.312601  0.639209  1
  Fe  Fe227  1  0.313777  0.979429  0.637849  1
  Fe  Fe228  1  0.352760  0.351806  0.620185  1
  Fe  Fe229  1  0.607569  0.273723  0.657616  1
  Fe  Fe230  1  0.940697  0.940545  0.657413  1
  Fe  Fe231  1  0.274096  0.607213  0.657251  1
  Fe  Fe232  1  0.646827  0.646206  0.638457  1
  Fe  Fe233  1  0.685958  0.019001  0.620361  1
  Fe  Fe234  1  0.019388  0.685401  0.619967  1
  Fe  Fe235  1  0.166285  0.333013  0.629074  1
  Fe  Fe236  1  0.499884  -0.000592  0.629138  1
  Fe  Fe237  1  0.421229  0.253969  0.666602  1
  Fe  Fe238  1  0.794032  0.293557  0.648423  1
  Fe  Fe239  1  0.126823  0.959066  0.647639  1
  Fe  Fe240  1  0.459541  0.626348  0.647639  1
  Fe  Fe241  1  0.833489  0.665809  0.629074  1
  Fe  Fe242  1  0.754443  0.920755  0.666602  1
  Fe  Fe243  1  0.205418  0.704942  0.610933  1
  Fe  Fe244  1  -0.000250  0.499274  0.629316  1
  Fe  Fe245  1  0.333227  0.165802  0.629005  1
  Fe  Fe246  1  0.371865  0.537926  0.610944  1
  Fe  Fe247  1  0.627343  0.460966  0.648470  1
  Fe  Fe248  1  0.961441  0.126868  0.648471  1
  Fe  Fe249  1  0.293823  0.793347  0.647762  1
  Fe  Fe250  1  0.666278  0.832751  0.629005  1
  Fe  Fe251  1  0.587588  0.087115  0.666789  1
  Fe  Fe252  1  0.038403  0.871389  0.610944  1
  Fe  Fe253  1  0.069465  0.401653  0.675607  1
  Fe  Fe254  1  0.401564  0.067912  0.675201  1
  Fe  Fe255  1  0.317791  0.320032  0.713337  1
  Fe  Fe256  1  0.695275  0.362597  0.695113  1
  Fe  Fe257  1  0.029545  0.027212  0.694849  1
  Fe  Fe258  1  0.361046  0.694878  0.694616  1
  Fe  Fe259  1  0.735583  0.735629  0.674757  1
  Fe  Fe260  1  0.652952  0.984215  0.713623  1
  Fe  Fe261  1  0.985711  0.651122  0.713701  1
  Fe  Fe262  1  0.863071  0.194801  0.695113  1
  Fe  Fe263  1  0.195352  0.860572  0.694616  1
  Fe  Fe264  1  0.236104  0.235109  0.674756  1
  Fe  Fe265  1  0.484684  0.152482  0.713623  1
  Fe  Fe266  1  0.820502  0.817323  0.713338  1
  Fe  Fe267  1  0.151591  0.485242  0.713701  1
  Fe  Fe268  1  0.527686  0.529071  0.694849  1
  Fe  Fe269  1  0.568386  0.901090  0.675201  1
  Fe  Fe270  1  0.902130  0.568989  0.675607  1
  Fe  Fe271  1  0.054553  0.213348  0.686692  1
  Fe  Fe272  1  0.381687  0.881212  0.684138  1
  Fe  Fe273  1  0.289995  0.134464  0.721794  1
  Fe  Fe274  1  0.674273  0.173801  0.704470  1
  Fe  Fe275  1  0.007922  0.839975  0.704168  1
  Fe  Fe276  1  0.340447  0.507450  0.704168  1
  Fe  Fe277  1  0.713823  0.554077  0.686692  1
  Fe  Fe278  1  0.634932  0.789527  0.721794  1
  Fe  Fe279  1  0.088656  0.588182  0.666136  1
  Fe  Fe280  1  0.882852  0.382377  0.685850  1
  Fe  Fe281  1  0.216969  0.044300  0.683668  1
  Fe  Fe282  1  0.255156  0.421927  0.666076  1
  Fe  Fe283  1  0.507374  0.340785  0.704373  1
  Fe  Fe284  1  0.841257  0.006903  0.704373  1
  Fe  Fe285  1  0.173951  0.673480  0.704158  1
  Fe  Fe286  1  0.544775  0.716494  0.683668  1
  Fe  Fe287  1  0.463439  0.962972  0.722535  1
  Fe  Fe288  1  0.922401  0.754682  0.666076  1
