# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30806664
_cell_length_b   17.97425674
_cell_length_c   45.96808829
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8384.90598279
_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  0.038067  0.720561  0.278871  1
  Fe  Fe2  1  0.552768  0.516132  0.328235  1
  Fe  Fe3  1  0.648993  0.712205  0.294756  1
  Fe  Fe4  1  0.042386  0.223310  0.278977  1
  Fe  Fe5  1  0.986142  0.375774  0.294828  1
  Fe  Fe6  1  0.935595  0.526576  0.312004  1
  Fe  Fe7  1  0.381308  0.392607  0.280033  1
  Fe  Fe8  1  0.323678  0.540749  0.295106  1
  Fe  Fe9  1  0.266507  0.693228  0.311689  1
  Fe  Fe10  1  0.707659  0.055875  0.278915  1
  Fe  Fe11  1  0.651130  0.209243  0.294626  1
  Fe  Fe12  1  0.598414  0.363339  0.311084  1
  Fe  Fe13  1  0.983964  0.875833  0.294566  1
  Fe  Fe14  1  0.932492  0.027252  0.311702  1
  Fe  Fe15  1  0.373108  0.888956  0.278904  1
  Fe  Fe16  1  0.317224  0.042790  0.294593  1
  Fe  Fe17  1  0.266294  0.194129  0.311746  1
  Fe  Fe18  1  0.598795  0.860702  0.311788  1
  Fe  Fe19  1  0.866433  0.636359  0.279400  1
  Fe  Fe20  1  0.386062  0.433893  0.330753  1
  Fe  Fe21  1  0.488108  0.625771  0.294821  1
  Fe  Fe22  1  0.874936  0.139467  0.278915  1
  Fe  Fe23  1  0.817807  0.292704  0.294724  1
  Fe  Fe24  1  0.765844  0.446253  0.310639  1
  Fe  Fe25  1  0.211388  0.307102  0.279071  1
  Fe  Fe26  1  0.153937  0.458930  0.294933  1
  Fe  Fe27  1  0.101061  0.609831  0.311632  1
  Fe  Fe28  1  0.540415  0.972450  0.278914  1
  Fe  Fe29  1  0.484162  0.126118  0.294619  1
  Fe  Fe30  1  0.433476  0.277652  0.311870  1
  Fe  Fe31  1  0.817649  0.792874  0.294636  1
  Fe  Fe32  1  0.765795  0.943839  0.311723  1
  Fe  Fe33  1  0.206144  0.804826  0.278917  1
  Fe  Fe34  1  0.150383  0.959352  0.294565  1
  Fe  Fe35  1  0.099265  0.110732  0.311708  1
  Fe  Fe36  1  0.431104  0.777551  0.311942  1
  Fe  Fe37  1  0.887814  0.684248  0.329093  1
  Fe  Fe38  1  0.411607  0.481440  0.379524  1
  Fe  Fe39  1  0.507018  0.671505  0.345601  1
  Fe  Fe40  1  0.888568  0.185269  0.329279  1
  Fe  Fe41  1  0.839336  0.339081  0.345368  1
  Fe  Fe42  1  0.791364  0.493001  0.361709  1
  Fe  Fe43  1  0.221829  0.351142  0.329572  1
  Fe  Fe44  1  0.172413  0.505168  0.345968  1
  Fe  Fe45  1  0.125031  0.659368  0.362025  1
  Fe  Fe46  1  0.555125  0.018503  0.329262  1
  Fe  Fe47  1  0.506723  0.171689  0.345596  1
  Fe  Fe48  1  0.459035  0.325387  0.362459  1
  Fe  Fe49  1  0.839810  0.838153  0.345555  1
  Fe  Fe50  1  0.791740  0.992912  0.362036  1
  Fe  Fe51  1  0.221036  0.851682  0.329231  1
  Fe  Fe52  1  0.172861  0.004965  0.345539  1
  Fe  Fe53  1  0.125051  0.159488  0.362089  1
  Fe  Fe54  1  0.458240  0.826316  0.362111  1
  Fe  Fe55  1  0.720025  0.599831  0.327362  1
  Fe  Fe56  1  0.244869  0.397817  0.379305  1
  Fe  Fe57  1  0.340009  0.588170  0.345830  1
  Fe  Fe58  1  0.721984  0.101845  0.329264  1
  Fe  Fe59  1  0.672945  0.255725  0.345364  1
  Fe  Fe60  1  0.624947  0.409448  0.362029  1
  Fe  Fe61  1  0.055353  0.268389  0.329380  1
  Fe  Fe62  1  0.006735  0.421291  0.345789  1
  Fe  Fe63  1  0.958112  0.576222  0.362152  1
  Fe  Fe64  1  0.388092  0.935174  0.329256  1
  Fe  Fe65  1  0.339745  0.088318  0.345568  1
  Fe  Fe66  1  0.291944  0.242534  0.362210  1
  Fe  Fe67  1  0.673065  0.755102  0.345672  1
  Fe  Fe68  1  0.625080  0.909612  0.362062  1
  Fe  Fe69  1  0.054892  0.767786  0.329103  1
  Fe  Fe70  1  0.006174  0.921549  0.345532  1
  Fe  Fe71  1  0.958329  0.076274  0.362031  1
  Fe  Fe72  1  0.291775  0.742695  0.362016  1
  Fe  Fe73  1  0.744219  0.647292  0.378346  1
  Fe  Fe74  1  0.268495  0.445287  0.428973  1
  Fe  Fe75  1  0.363773  0.635800  0.395522  1
  Fe  Fe76  1  0.744846  0.148296  0.378931  1
  Fe  Fe77  1  0.696778  0.302531  0.395440  1
  Fe  Fe78  1  0.649101  0.457100  0.412024  1
  Fe  Fe79  1  0.078226  0.314554  0.379133  1
  Fe  Fe80  1  0.029999  0.469208  0.395561  1
  Fe  Fe81  1  0.982309  0.623701  0.412051  1
  Fe  Fe82  1  0.411463  0.981353  0.378991  1
  Fe  Fe83  1  0.363518  0.135660  0.395515  1
  Fe  Fe84  1  0.316000  0.290169  0.412217  1
  Fe  Fe85  1  0.696812  0.802488  0.395426  1
  Fe  Fe86  1  0.649280  0.957030  0.412048  1
  Fe  Fe87  1  0.078008  0.814418  0.378883  1
  Fe  Fe88  1  0.030008  0.969146  0.395402  1
  Fe  Fe89  1  0.982431  0.123791  0.412012  1
  Fe  Fe90  1  0.315962  0.790248  0.412004  1
  Fe  Fe91  1  0.578056  0.564213  0.378630  1
  Fe  Fe92  1  0.101773  0.361956  0.428867  1
  Fe  Fe93  1  0.196668  0.552654  0.395665  1
  Fe  Fe94  1  0.578299  0.064716  0.379007  1
  Fe  Fe95  1  0.530396  0.218865  0.395596  1
  Fe  Fe96  1  0.482713  0.373550  0.412283  1
  Fe  Fe97  1  0.911330  0.231654  0.378933  1
  Fe  Fe98  1  0.863194  0.386021  0.395370  1
  Fe  Fe99  1  0.815563  0.540403  0.411873  1
  Fe  Fe100  1  0.244633  0.897949  0.378958  1
  Fe  Fe101  1  0.196693  0.052447  0.395441  1
  Fe  Fe102  1  0.149204  0.206946  0.412107  1
  Fe  Fe103  1  0.530410  0.719049  0.395392  1
  Fe  Fe104  1  0.482562  0.873683  0.412051  1
  Fe  Fe105  1  0.911134  0.730978  0.378853  1
  Fe  Fe106  1  0.863467  0.885779  0.395401  1
  Fe  Fe107  1  0.815864  0.040442  0.412015  1
  Fe  Fe108  1  0.149222  0.706942  0.412018  1
  Fe  Fe109  1  0.601789  0.611774  0.428630  1
  Fe  Fe110  1  0.125578  0.409331  0.478692  1
  Fe  Fe111  1  0.220729  0.599928  0.445458  1
  Fe  Fe112  1  0.601920  0.111810  0.428845  1
  Fe  Fe113  1  0.554183  0.266415  0.445475  1
  Fe  Fe114  1  0.506552  0.421150  0.462109  1
  Fe  Fe115  1  0.935010  0.278707  0.428762  1
  Fe  Fe116  1  0.887232  0.433299  0.445314  1
  Fe  Fe117  1  0.839648  0.587838  0.461881  1
  Fe  Fe118  1  0.268401  0.945156  0.428743  1
  Fe  Fe119  1  0.220708  0.099757  0.445350  1
  Fe  Fe120  1  0.173116  0.254479  0.462001  1
  Fe  Fe121  1  0.554220  0.766399  0.445299  1
  Fe  Fe122  1  0.506565  0.921035  0.461955  1
  Fe  Fe123  1  0.934997  0.778413  0.428676  1
  Fe  Fe124  1  0.887412  0.933116  0.445292  1
  Fe  Fe125  1  0.839797  0.087805  0.461949  1
  Fe  Fe126  1  0.173177  0.754392  0.461929  1
  Fe  Fe127  1  0.435228  0.528684  0.428989  1
  Fe  Fe128  1  0.958847  0.326026  0.478625  1
  Fe  Fe129  1  0.053969  0.516589  0.445409  1
  Fe  Fe130  1  0.435167  0.028486  0.428804  1
  Fe  Fe131  1  0.387479  0.183044  0.445438  1
  Fe  Fe132  1  0.339869  0.337784  0.462092  1
  Fe  Fe133  1  0.768464  0.195298  0.428786  1
  Fe  Fe134  1  0.720686  0.349910  0.445369  1
  Fe  Fe135  1  0.673087  0.504535  0.461966  1
  Fe  Fe136  1  0.101736  0.861768  0.428689  1
  Fe  Fe137  1  0.053993  0.016472  0.445291  1
  Fe  Fe138  1  0.006385  0.171184  0.461932  1
  Fe  Fe139  1  0.387575  0.683137  0.445373  1
  Fe  Fe140  1  0.339902  0.837676  0.461919  1
  Fe  Fe141  1  0.768236  0.694992  0.428523  1
  Fe  Fe142  1  0.720795  0.849763  0.445307  1
  Fe  Fe143  1  0.673229  0.004394  0.461976  1
  Fe  Fe144  1  0.006374  0.671135  0.461941  1
  Fe  Fe145  1  0.459036  0.575951  0.478746  1
  Fe  Fe146  1  0.982713  0.373444  0.528509  1
  Fe  Fe147  1  0.077941  0.563969  0.495279  1
  Fe  Fe148  1  0.459032  0.075807  0.478671  1
  Fe  Fe149  1  0.411383  0.230519  0.495327  1
  Fe  Fe150  1  0.363742  0.385220  0.511961  1
  Fe  Fe151  1  0.792258  0.242632  0.478659  1
  Fe  Fe152  1  0.744614  0.397299  0.495281  1
  Fe  Fe153  1  0.697002  0.551892  0.511881  1
  Fe  Fe154  1  0.125603  0.909084  0.478534  1
  Fe  Fe155  1  0.077919  0.063835  0.495158  1
  Fe  Fe156  1  0.030239  0.218602  0.511799  1
  Fe  Fe157  1  0.411462  0.730479  0.495260  1
  Fe  Fe158  1  0.363841  0.885025  0.511796  1
  Fe  Fe159  1  0.792230  0.742435  0.478523  1
  Fe  Fe160  1  0.744744  0.897095  0.495206  1
  Fe  Fe161  1  0.697107  0.051799  0.511874  1
  Fe  Fe162  1  0.030352  0.718493  0.511828  1
  Fe  Fe163  1  0.292326  0.492639  0.478765  1
  Fe  Fe164  1  0.816116  0.290042  0.528560  1
  Fe  Fe165  1  0.911209  0.480669  0.495233  1
  Fe  Fe166  1  0.292303  0.992436  0.478582  1
  Fe  Fe167  1  0.244636  0.147183  0.495221  1
  Fe  Fe168  1  0.196974  0.301930  0.511862  1
  Fe  Fe169  1  0.625697  0.159192  0.478710  1
  Fe  Fe170  1  0.578050  0.313887  0.495355  1
  Fe  Fe171  1  0.530415  0.468545  0.511969  1
  Fe  Fe172  1  0.958922  0.825771  0.478551  1
  Fe  Fe173  1  0.911326  0.980463  0.495184  1
  Fe  Fe174  1  0.863652  0.135206  0.511840  1
  Fe  Fe175  1  0.244712  0.647244  0.495308  1
  Fe  Fe176  1  0.197107  0.801748  0.511812  1
  Fe  Fe177  1  0.625645  0.659167  0.478585  1
  Fe  Fe178  1  0.578130  0.813750  0.495212  1
  Fe  Fe179  1  0.530515  0.968391  0.511836  1
  Fe  Fe180  1  0.863620  0.635209  0.511820  1
  Fe  Fe181  1  0.316243  0.539995  0.528631  1
  Fe  Fe182  1  0.840007  0.337516  0.578504  1
  Fe  Fe183  1  0.935160  0.528062  0.545147  1
  Fe  Fe184  1  0.316211  0.039799  0.528409  1
  Fe  Fe185  1  0.268526  0.194630  0.545075  1
  Fe  Fe186  1  0.220774  0.349317  0.561696  1
  Fe  Fe187  1  0.649552  0.206633  0.528613  1
  Fe  Fe188  1  0.601967  0.361281  0.545267  1
  Fe  Fe189  1  0.554272  0.515803  0.561841  1
  Fe  Fe190  1  0.982834  0.873127  0.528433  1
  Fe  Fe191  1  0.935214  0.027855  0.545064  1
  Fe  Fe192  1  0.887434  0.182584  0.561708  1
  Fe  Fe193  1  0.268704  0.694590  0.545194  1
  Fe  Fe194  1  0.221004  0.849071  0.561661  1
  Fe  Fe195  1  0.649559  0.706542  0.528526  1
  Fe  Fe196  1  0.602113  0.861119  0.545118  1
  Fe  Fe197  1  0.554459  0.015736  0.561692  1
  Fe  Fe198  1  0.887503  0.682530  0.561714  1
  Fe  Fe199  1  0.149462  0.456746  0.528559  1
  Fe  Fe200  1  0.673448  0.254107  0.578582  1
  Fe  Fe201  1  0.768543  0.444673  0.545201  1
  Fe  Fe202  1  0.149476  0.956407  0.528354  1
  Fe  Fe203  1  0.101774  0.111255  0.544988  1
  Fe  Fe204  1  0.053984  0.266015  0.561620  1
  Fe  Fe205  1  0.482931  0.123244  0.528567  1
  Fe  Fe206  1  0.435315  0.277945  0.545240  1
  Fe  Fe207  1  0.387614  0.432513  0.561837  1
  Fe  Fe208  1  0.816194  0.789825  0.528465  1
  Fe  Fe209  1  0.768707  0.944473  0.545105  1
  Fe  Fe210  1  0.720937  0.099190  0.561762  1
  Fe  Fe211  1  0.101920  0.611350  0.545169  1
  Fe  Fe212  1  0.054258  0.765818  0.561691  1
  Fe  Fe213  1  0.482934  0.623272  0.528613  1
  Fe  Fe214  1  0.435419  0.777846  0.545162  1
  Fe  Fe215  1  0.387799  0.932335  0.561626  1
  Fe  Fe216  1  0.720862  0.599172  0.561772  1
  Fe  Fe217  1  0.173415  0.504228  0.578463  1
  Fe  Fe218  1  0.697459  0.301402  0.628709  1
  Fe  Fe219  1  0.792524  0.491957  0.595149  1
  Fe  Fe220  1  0.173296  0.003711  0.578076  1
  Fe  Fe221  1  0.125575  0.158728  0.594773  1
  Fe  Fe222  1  0.077461  0.313481  0.611358  1
  Fe  Fe223  1  0.506865  0.170755  0.578540  1
  Fe  Fe224  1  0.459334  0.325219  0.595223  1
  Fe  Fe225  1  0.411375  0.479643  0.611669  1
  Fe  Fe226  1  0.840178  0.837259  0.578399  1
  Fe  Fe227  1  0.792765  0.991851  0.595017  1
  Fe  Fe228  1  0.744551  0.146575  0.611633  1
  Fe  Fe229  1  0.125933  0.658784  0.595073  1
  Fe  Fe230  1  0.078015  0.813099  0.611502  1
  Fe  Fe231  1  0.506903  0.670702  0.578534  1
  Fe  Fe232  1  0.459456  0.825274  0.595083  1
  Fe  Fe233  1  0.411752  0.979614  0.611383  1
  Fe  Fe234  1  0.744513  0.646444  0.611587  1
  Fe  Fe235  1  0.006594  0.420971  0.578419  1
  Fe  Fe236  1  0.530887  0.218194  0.628764  1
  Fe  Fe237  1  0.625961  0.408509  0.595232  1
  Fe  Fe238  1  0.006733  0.920514  0.578313  1
  Fe  Fe239  1  0.959122  0.075257  0.594952  1
  Fe  Fe240  1  0.910989  0.229943  0.611534  1
  Fe  Fe241  1  0.340119  0.087192  0.578198  1
  Fe  Fe242  1  0.292410  0.242058  0.594925  1
  Fe  Fe243  1  0.244414  0.396613  0.611461  1
  Fe  Fe244  1  0.673517  0.754008  0.578475  1
  Fe  Fe245  1  0.626229  0.908494  0.595029  1
  Fe  Fe246  1  0.578327  0.063053  0.611508  1
  Fe  Fe247  1  0.959136  0.575448  0.595073  1
  Fe  Fe248  1  0.911196  0.729817  0.611539  1
  Fe  Fe249  1  0.340247  0.587407  0.578549  1
  Fe  Fe250  1  0.292763  0.741994  0.595102  1
  Fe  Fe251  1  0.244741  0.896415  0.611447  1
  Fe  Fe252  1  0.577954  0.563005  0.611646  1
  Fe  Fe253  1  0.030656  0.468605  0.628419  1
  Fe  Fe254  1  0.554611  0.265960  0.679723  1
  Fe  Fe255  1  0.649820  0.455925  0.645164  1
  Fe  Fe256  1  0.030739  0.967886  0.628235  1
  Fe  Fe257  1  0.983073  0.123087  0.644840  1
  Fe  Fe258  1  0.934431  0.276016  0.661389  1
  Fe  Fe259  1  0.364076  0.134425  0.627944  1
  Fe  Fe260  1  0.316228  0.289572  0.644763  1
  Fe  Fe261  1  0.267241  0.443697  0.661018  1
  Fe  Fe262  1  0.697698  0.801613  0.628503  1
  Fe  Fe263  1  0.650290  0.956217  0.644926  1
  Fe  Fe264  1  0.601594  0.109343  0.661391  1
  Fe  Fe265  1  0.983000  0.623060  0.644997  1
  Fe  Fe266  1  0.934467  0.776170  0.661304  1
  Fe  Fe267  1  0.364498  0.635013  0.628535  1
  Fe  Fe268  1  0.316674  0.789783  0.644995  1
  Fe  Fe269  1  0.268207  0.943006  0.661248  1
  Fe  Fe270  1  0.601105  0.609476  0.661351  1
  Fe  Fe271  1  0.864108  0.384893  0.628575  1
  Fe  Fe272  1  0.387678  0.181676  0.677575  1
  Fe  Fe273  1  0.483368  0.372366  0.645285  1
  Fe  Fe274  1  0.864393  0.884744  0.628398  1
  Fe  Fe275  1  0.816743  0.039616  0.644912  1
  Fe  Fe276  1  0.767436  0.192836  0.661566  1
  Fe  Fe277  1  0.197089  0.050752  0.627569  1
  Fe  Fe278  1  0.149176  0.206838  0.644478  1
  Fe  Fe279  1  0.100471  0.360169  0.661053  1
  Fe  Fe280  1  0.531097  0.718337  0.628532  1
  Fe  Fe281  1  0.483337  0.873125  0.645006  1
  Fe  Fe282  1  0.435632  0.025968  0.661197  1
  Fe  Fe283  1  0.816325  0.539540  0.645062  1
  Fe  Fe284  1  0.767677  0.692863  0.661327  1
  Fe  Fe285  1  0.197524  0.551996  0.628418  1
  Fe  Fe286  1  0.149895  0.706401  0.644993  1
  Fe  Fe287  1  0.101498  0.859465  0.661275  1
  Fe  Fe288  1  0.434681  0.526114  0.661370  1
  Fe  Fe289  1  0.889884  0.433708  0.678945  1
  Fe  Fe290  1  0.402759  0.227233  0.727574  1
  Fe  Fe291  1  0.506242  0.418574  0.696227  1
  Fe  Fe292  1  0.890795  0.933813  0.678673  1
  Fe  Fe293  1  0.842322  0.084712  0.695940  1
  Fe  Fe294  1  0.785254  0.238246  0.711965  1
  Fe  Fe295  1  0.222850  0.099053  0.676259  1
  Fe  Fe296  1  0.172977  0.254182  0.695030  1
  Fe  Fe297  1  0.115440  0.405463  0.711765  1
  Fe  Fe298  1  0.557004  0.767642  0.678860  1
  Fe  Fe299  1  0.504961  0.919312  0.696080  1
  Fe  Fe300  1  0.453291  0.072464  0.711815  1
  Fe  Fe301  1  0.838909  0.585330  0.696009  1
  Fe  Fe302  1  0.782556  0.739066  0.711659  1
  Fe  Fe303  1  0.223767  0.600792  0.678826  1
  Fe  Fe304  1  0.172601  0.752094  0.695975  1
  Fe  Fe305  1  0.116519  0.906559  0.711665  1
  Fe  Fe306  1  0.448805  0.572298  0.711696  1
  Fe  Fe307  1  0.722846  0.349758  0.679120  1
  Fe  Fe308  1  0.229293  0.141041  0.727042  1
  Fe  Fe309  1  0.337295  0.338119  0.695061  1
  Fe  Fe310  1  0.723552  0.850913  0.678857  1
  Fe  Fe311  1  0.673713  1.001689  0.695942  1
  Fe  Fe312  1  0.622311  0.153264  0.711990  1
  Fe  Fe313  1  0.057059  0.016845  0.678395  1
  Fe  Fe314  1  0.008814  0.168366  0.695893  1
  Fe  Fe315  1  0.950990  0.321546  0.711836  1
  Fe  Fe316  1  0.390491  0.684212  0.678837  1
  Fe  Fe317  1  0.338948  0.835810  0.695988  1
  Fe  Fe318  1  0.281169  0.992044  0.711637  1
  Fe  Fe319  1  0.672374  0.501943  0.696067  1
  Fe  Fe320  1  0.615596  0.655703  0.711682  1
  Fe  Fe321  1  0.056661  0.517464  0.678834  1
  Fe  Fe322  1  0.005775  0.668657  0.695971  1
  Fe  Fe323  1  0.949746  0.822456  0.711646  1
  Fe  Fe324  1  0.282401  0.488606  0.711660  1
