# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.33651771
_cell_length_b   18.03779474
_cell_length_c   45.94537054
_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   8433.60096027
_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  0.041852  0.726400  0.281553  1
  Fe  Fe2  1  0.556251  0.516405  0.328404  1
  Fe  Fe3  1  0.656784  0.711712  0.296815  1
  Fe  Fe4  1  0.042743  0.226905  0.280718  1
  Fe  Fe5  1  0.991427  0.375519  0.296064  1
  Fe  Fe6  1  0.940679  0.528362  0.312270  1
  Fe  Fe7  1  0.377188  0.393297  0.282180  1
  Fe  Fe8  1  0.331709  0.539597  0.296692  1
  Fe  Fe9  1  0.270505  0.695036  0.311554  1
  Fe  Fe10  1  0.709277  0.059719  0.280619  1
  Fe  Fe11  1  0.656634  0.208957  0.295939  1
  Fe  Fe12  1  0.601825  0.363398  0.311672  1
  Fe  Fe13  1  0.991050  0.874870  0.295903  1
  Fe  Fe14  1  0.936081  0.028692  0.311532  1
  Fe  Fe15  1  0.375800  0.892447  0.280653  1
  Fe  Fe16  1  0.323369  0.041822  0.295915  1
  Fe  Fe17  1  0.269359  0.195403  0.311643  1
  Fe  Fe18  1  0.602333  0.862049  0.311688  1
  Fe  Fe19  1  0.722613  0.599808  0.328099  1
  Fe  Fe20  1  0.390269  0.434303  0.331080  1
  Fe  Fe21  1  0.491454  0.628446  0.297043  1
  Fe  Fe22  1  0.875998  0.143283  0.280660  1
  Fe  Fe23  1  0.823004  0.292701  0.296089  1
  Fe  Fe24  1  0.773506  0.445205  0.312386  1
  Fe  Fe25  1  0.211180  0.310074  0.280733  1
  Fe  Fe26  1  0.159519  0.458889  0.296230  1
  Fe  Fe27  1  0.109375  0.610721  0.311697  1
  Fe  Fe28  1  0.542563  0.976112  0.280655  1
  Fe  Fe29  1  0.490076  0.125289  0.295971  1
  Fe  Fe30  1  0.436401  0.278795  0.311896  1
  Fe  Fe31  1  0.822569  0.794867  0.296001  1
  Fe  Fe32  1  0.769416  0.945455  0.311553  1
  Fe  Fe33  1  0.208955  0.808486  0.280569  1
  Fe  Fe34  1  0.156898  0.958402  0.295883  1
  Fe  Fe35  1  0.102566  0.112111  0.311552  1
  Fe  Fe36  1  0.436445  0.778414  0.311624  1
  Fe  Fe37  1  0.892603  0.683516  0.327020  1
  Fe  Fe38  1  0.416108  0.482729  0.379746  1
  Fe  Fe39  1  0.511854  0.673367  0.345778  1
  Fe  Fe40  1  0.893604  0.186326  0.329559  1
  Fe  Fe41  1  0.844296  0.339821  0.345762  1
  Fe  Fe42  1  0.796112  0.493978  0.362009  1
  Fe  Fe43  1  0.226178  0.352066  0.329817  1
  Fe  Fe44  1  0.177506  0.506606  0.346005  1
  Fe  Fe45  1  0.129914  0.660067  0.361951  1
  Fe  Fe46  1  0.560483  0.019485  0.329551  1
  Fe  Fe47  1  0.511097  0.173149  0.345665  1
  Fe  Fe48  1  0.463395  0.326251  0.362553  1
  Fe  Fe49  1  0.844511  0.839877  0.345497  1
  Fe  Fe50  1  0.796314  0.993822  0.362021  1
  Fe  Fe51  1  0.227061  0.852396  0.329449  1
  Fe  Fe52  1  0.177532  0.006545  0.345518  1
  Fe  Fe53  1  0.129484  0.160331  0.362109  1
  Fe  Fe54  1  0.463432  0.826903  0.362025  1
  Fe  Fe55  1  0.582502  0.565269  0.378700  1
  Fe  Fe56  1  0.249341  0.399128  0.379615  1
  Fe  Fe57  1  0.345406  0.589739  0.345714  1
  Fe  Fe58  1  0.727158  0.102953  0.329516  1
  Fe  Fe59  1  0.677392  0.256958  0.345523  1
  Fe  Fe60  1  0.629359  0.410454  0.362135  1
  Fe  Fe61  1  0.060173  0.269347  0.329660  1
  Fe  Fe62  1  0.011222  0.423046  0.345823  1
  Fe  Fe63  1  0.962305  0.577714  0.361786  1
  Fe  Fe64  1  0.393602  0.936056  0.329536  1
  Fe  Fe65  1  0.344249  0.089869  0.345574  1
  Fe  Fe66  1  0.296213  0.243448  0.362252  1
  Fe  Fe67  1  0.679269  0.756248  0.345546  1
  Fe  Fe68  1  0.629775  0.910425  0.362058  1
  Fe  Fe69  1  0.059926  0.768737  0.329664  1
  Fe  Fe70  1  0.011070  0.923151  0.345514  1
  Fe  Fe71  1  0.962843  0.077128  0.362039  1
  Fe  Fe72  1  0.296440  0.743590  0.362053  1
  Fe  Fe73  1  0.749030  0.648482  0.378447  1
  Fe  Fe74  1  0.273004  0.446589  0.429432  1
  Fe  Fe75  1  0.368572  0.636916  0.395778  1
  Fe  Fe76  1  0.749591  0.149539  0.379278  1
  Fe  Fe77  1  0.701366  0.303669  0.395819  1
  Fe  Fe78  1  0.653545  0.458270  0.412384  1
  Fe  Fe79  1  0.082782  0.315934  0.379450  1
  Fe  Fe80  1  0.034434  0.470731  0.395775  1
  Fe  Fe81  1  0.986756  0.624892  0.412141  1
  Fe  Fe82  1  0.416356  0.982668  0.379261  1
  Fe  Fe83  1  0.368100  0.136789  0.395797  1
  Fe  Fe84  1  0.320418  0.291271  0.412536  1
  Fe  Fe85  1  0.701957  0.803427  0.395584  1
  Fe  Fe86  1  0.653901  0.958011  0.412318  1
  Fe  Fe87  1  0.082734  0.815786  0.379208  1
  Fe  Fe88  1  0.034779  0.970221  0.395656  1
  Fe  Fe89  1  0.987040  0.124722  0.412353  1
  Fe  Fe90  1  0.320611  0.791287  0.412283  1
  Fe  Fe91  1  0.439769  0.529882  0.429434  1
  Fe  Fe92  1  0.106262  0.363314  0.429336  1
  Fe  Fe93  1  0.201370  0.553862  0.395897  1
  Fe  Fe94  1  0.583084  0.066037  0.379316  1
  Fe  Fe95  1  0.534968  0.219966  0.395931  1
  Fe  Fe96  1  0.487111  0.374711  0.412597  1
  Fe  Fe97  1  0.916210  0.232716  0.379365  1
  Fe  Fe98  1  0.867907  0.387206  0.395807  1
  Fe  Fe99  1  0.820090  0.541647  0.412222  1
  Fe  Fe100  1  0.249692  0.899211  0.379186  1
  Fe  Fe101  1  0.201394  0.053527  0.395703  1
  Fe  Fe102  1  0.153671  0.208016  0.412420  1
  Fe  Fe103  1  0.535316  0.720202  0.395705  1
  Fe  Fe104  1  0.487363  0.874606  0.412279  1
  Fe  Fe105  1  0.915789  0.731670  0.378333  1
  Fe  Fe106  1  0.868139  0.886888  0.395598  1
  Fe  Fe107  1  0.820445  0.041426  0.412311  1
  Fe  Fe108  1  0.153815  0.707927  0.412216  1
  Fe  Fe109  1  0.606330  0.612854  0.429003  1
  Fe  Fe110  1  0.129978  0.410639  0.479368  1
  Fe  Fe111  1  0.225254  0.601122  0.445918  1
  Fe  Fe112  1  0.606590  0.112929  0.429324  1
  Fe  Fe113  1  0.558657  0.267602  0.445993  1
  Fe  Fe114  1  0.510928  0.422329  0.462672  1
  Fe  Fe115  1  0.939672  0.279900  0.429312  1
  Fe  Fe116  1  0.891740  0.434583  0.445882  1
  Fe  Fe117  1  0.844099  0.588997  0.462436  1
  Fe  Fe118  1  0.273178  0.946212  0.429157  1
  Fe  Fe119  1  0.225252  0.100834  0.445827  1
  Fe  Fe120  1  0.177509  0.255643  0.462552  1
  Fe  Fe121  1  0.558900  0.767490  0.445784  1
  Fe  Fe122  1  0.511179  0.921975  0.462454  1
  Fe  Fe123  1  0.939594  0.779312  0.428828  1
  Fe  Fe124  1  0.891999  0.934131  0.445733  1
  Fe  Fe125  1  0.844341  0.088806  0.462506  1
  Fe  Fe126  1  0.177667  0.755393  0.462413  1
  Fe  Fe127  1  0.296726  0.493915  0.479427  1
  Fe  Fe128  1  0.963331  0.327270  0.479350  1
  Fe  Fe129  1  0.058408  0.517915  0.445868  1
  Fe  Fe130  1  0.439860  0.029582  0.429236  1
  Fe  Fe131  1  0.391965  0.184176  0.445924  1
  Fe  Fe132  1  0.344220  0.338979  0.462634  1
  Fe  Fe133  1  0.773127  0.196441  0.429308  1
  Fe  Fe134  1  0.725189  0.351120  0.445932  1
  Fe  Fe135  1  0.677490  0.505710  0.462555  1
  Fe  Fe136  1  0.106394  0.862861  0.429126  1
  Fe  Fe137  1  0.058619  0.017483  0.445775  1
  Fe  Fe138  1  0.010890  0.172242  0.462513  1
  Fe  Fe139  1  0.392188  0.684260  0.445857  1
  Fe  Fe140  1  0.344458  0.838670  0.462442  1
  Fe  Fe141  1  0.772902  0.696050  0.428854  1
  Fe  Fe142  1  0.725531  0.850744  0.445724  1
  Fe  Fe143  1  0.677799  0.005354  0.462498  1
  Fe  Fe144  1  0.010795  0.672231  0.462385  1
  Fe  Fe145  1  0.463479  0.577145  0.479415  1
  Fe  Fe146  1  0.987084  0.374693  0.529463  1
  Fe  Fe147  1  0.082304  0.565195  0.495993  1
  Fe  Fe148  1  0.463538  0.076835  0.479260  1
  Fe  Fe149  1  0.415727  0.231694  0.496001  1
  Fe  Fe150  1  0.367979  0.386451  0.512717  1
  Fe  Fe151  1  0.796771  0.243808  0.479369  1
  Fe  Fe152  1  0.749019  0.398507  0.496060  1
  Fe  Fe153  1  0.701333  0.553022  0.512700  1
  Fe  Fe154  1  0.130132  0.910087  0.479156  1
  Fe  Fe155  1  0.082405  0.064867  0.495861  1
  Fe  Fe156  1  0.034623  0.219731  0.512605  1
  Fe  Fe157  1  0.415945  0.731566  0.495984  1
  Fe  Fe158  1  0.368270  0.885988  0.512546  1
  Fe  Fe159  1  0.796756  0.743482  0.479123  1
  Fe  Fe160  1  0.749303  0.898066  0.495886  1
  Fe  Fe161  1  0.701603  0.052767  0.512606  1
  Fe  Fe162  1  0.034676  0.719528  0.512566  1
  Fe  Fe163  1  0.153766  0.458038  0.529478  1
  Fe  Fe164  1  0.820513  0.291242  0.529498  1
  Fe  Fe165  1  0.915612  0.481896  0.496008  1
  Fe  Fe166  1  0.296845  0.993438  0.479185  1
  Fe  Fe167  1  0.249034  0.148285  0.495902  1
  Fe  Fe168  1  0.201256  0.303132  0.512641  1
  Fe  Fe169  1  0.630206  0.160309  0.479359  1
  Fe  Fe170  1  0.582428  0.315088  0.496086  1
  Fe  Fe171  1  0.534711  0.469726  0.512765  1
  Fe  Fe172  1  0.963424  0.826741  0.479094  1
  Fe  Fe173  1  0.915848  0.981441  0.495868  1
  Fe  Fe174  1  0.868109  0.136258  0.512626  1
  Fe  Fe175  1  0.249113  0.648402  0.496015  1
  Fe  Fe176  1  0.201468  0.802736  0.512555  1
  Fe  Fe177  1  0.630124  0.660271  0.479224  1
  Fe  Fe178  1  0.582667  0.814781  0.495926  1
  Fe  Fe179  1  0.534975  0.969338  0.512560  1
  Fe  Fe180  1  0.867962  0.636297  0.512611  1
  Fe  Fe181  1  0.320537  0.541270  0.529526  1
  Fe  Fe182  1  0.844342  0.338721  0.579729  1
  Fe  Fe183  1  0.939477  0.529213  0.546163  1
  Fe  Fe184  1  0.320539  0.040769  0.529187  1
  Fe  Fe185  1  0.272784  0.195769  0.545961  1
  Fe  Fe186  1  0.224907  0.350570  0.562702  1
  Fe  Fe187  1  0.653930  0.207755  0.529455  1
  Fe  Fe188  1  0.606258  0.362497  0.546230  1
  Fe  Fe189  1  0.558462  0.516940  0.562863  1
  Fe  Fe190  1  0.987235  0.874123  0.529284  1
  Fe  Fe191  1  0.939686  0.028843  0.545976  1
  Fe  Fe192  1  0.891816  0.183684  0.562724  1
  Fe  Fe193  1  0.272991  0.695703  0.546154  1
  Fe  Fe194  1  0.225174  0.850050  0.562634  1
  Fe  Fe195  1  0.653965  0.707631  0.529435  1
  Fe  Fe196  1  0.606512  0.862149  0.546068  1
  Fe  Fe197  1  0.558755  0.016705  0.562610  1
  Fe  Fe198  1  0.891696  0.683505  0.562739  1
  Fe  Fe199  1  0.010910  0.422201  0.579658  1
  Fe  Fe200  1  0.677763  0.255236  0.579653  1
  Fe  Fe201  1  0.772877  0.445842  0.546222  1
  Fe  Fe202  1  0.153865  0.957376  0.529171  1
  Fe  Fe203  1  0.106147  0.112333  0.545915  1
  Fe  Fe204  1  0.058250  0.267194  0.562659  1
  Fe  Fe205  1  0.487239  0.124213  0.529270  1
  Fe  Fe206  1  0.439496  0.279184  0.546094  1
  Fe  Fe207  1  0.391682  0.433790  0.562788  1
  Fe  Fe208  1  0.820609  0.790864  0.529344  1
  Fe  Fe209  1  0.773137  0.945473  0.546030  1
  Fe  Fe210  1  0.725411  0.100148  0.562682  1
  Fe  Fe211  1  0.106196  0.612485  0.546150  1
  Fe  Fe212  1  0.058425  0.766769  0.562681  1
  Fe  Fe213  1  0.487301  0.624451  0.529532  1
  Fe  Fe214  1  0.439781  0.778901  0.546136  1
  Fe  Fe215  1  0.392052  0.933303  0.562582  1
  Fe  Fe216  1  0.725092  0.600183  0.562822  1
  Fe  Fe217  1  0.177676  0.505465  0.579684  1
  Fe  Fe218  1  0.701709  0.302795  0.630113  1
  Fe  Fe219  1  0.796857  0.492983  0.596447  1
  Fe  Fe220  1  0.177542  0.004647  0.579078  1
  Fe  Fe221  1  0.129838  0.159947  0.595947  1
  Fe  Fe222  1  0.081617  0.314622  0.612649  1
  Fe  Fe223  1  0.510968  0.171554  0.579238  1
  Fe  Fe224  1  0.463334  0.326675  0.596226  1
  Fe  Fe225  1  0.415259  0.480857  0.612809  1
  Fe  Fe226  1  0.844481  0.838367  0.579556  1
  Fe  Fe227  1  0.797057  0.992954  0.596175  1
  Fe  Fe228  1  0.749252  0.147364  0.612737  1
  Fe  Fe229  1  0.130115  0.659774  0.596327  1
  Fe  Fe230  1  0.081916  0.813982  0.612672  1
  Fe  Fe231  1  0.511228  0.671845  0.579738  1
  Fe  Fe232  1  0.463617  0.826418  0.596292  1
  Fe  Fe233  1  0.415825  0.980508  0.612545  1
  Fe  Fe234  1  0.748551  0.647297  0.612817  1
  Fe  Fe235  1  0.868398  0.386016  0.630201  1
  Fe  Fe236  1  0.534747  0.218763  0.629075  1
  Fe  Fe237  1  0.630212  0.409768  0.596455  1
  Fe  Fe238  1  0.011016  0.921597  0.579454  1
  Fe  Fe239  1  0.963599  0.076307  0.596090  1
  Fe  Fe240  1  0.915342  0.231001  0.612815  1
  Fe  Fe241  1  0.344203  0.088098  0.579128  1
  Fe  Fe242  1  0.296524  0.243366  0.596024  1
  Fe  Fe243  1  0.248487  0.397728  0.612746  1
  Fe  Fe244  1  0.677820  0.755138  0.579658  1
  Fe  Fe245  1  0.630442  0.909632  0.596206  1
  Fe  Fe246  1  0.582538  0.063954  0.612621  1
  Fe  Fe247  1  0.963393  0.576436  0.596358  1
  Fe  Fe248  1  0.915160  0.730671  0.612744  1
  Fe  Fe249  1  0.344463  0.588677  0.579717  1
  Fe  Fe250  1  0.296878  0.743117  0.596306  1
  Fe  Fe251  1  0.248675  0.897336  0.612635  1
  Fe  Fe252  1  0.582108  0.563840  0.612902  1
  Fe  Fe253  1  0.035100  0.469632  0.630044  1
  Fe  Fe254  1  0.557909  0.265257  0.678674  1
  Fe  Fe255  1  0.654534  0.456523  0.646822  1
  Fe  Fe256  1  0.034867  0.969346  0.629691  1
  Fe  Fe257  1  0.987701  0.123817  0.646320  1
  Fe  Fe258  1  0.938248  0.277383  0.662952  1
  Fe  Fe259  1  0.367868  0.135508  0.628931  1
  Fe  Fe260  1  0.320717  0.290811  0.646247  1
  Fe  Fe261  1  0.271492  0.444048  0.662704  1
  Fe  Fe262  1  0.701854  0.803112  0.629967  1
  Fe  Fe263  1  0.654449  0.957042  0.646398  1
  Fe  Fe264  1  0.605699  0.111168  0.662593  1
  Fe  Fe265  1  0.987266  0.623777  0.646524  1
  Fe  Fe266  1  0.937561  0.777713  0.662511  1
  Fe  Fe267  1  0.368644  0.636457  0.630006  1
  Fe  Fe268  1  0.320731  0.790645  0.646488  1
  Fe  Fe269  1  0.271387  0.944662  0.662529  1
  Fe  Fe270  1  0.604530  0.610947  0.662587  1
  Fe  Fe271  1  0.725604  0.350102  0.681503  1
  Fe  Fe272  1  0.391189  0.182307  0.678763  1
  Fe  Fe273  1  0.487325  0.374069  0.646465  1
  Fe  Fe274  1  0.868543  0.886233  0.629845  1
  Fe  Fe275  1  0.820986  0.040382  0.646389  1
  Fe  Fe276  1  0.772717  0.194229  0.662725  1
  Fe  Fe277  1  0.201168  0.051878  0.628699  1
  Fe  Fe278  1  0.153310  0.208113  0.645977  1
  Fe  Fe279  1  0.104975  0.360776  0.662642  1
  Fe  Fe280  1  0.535297  0.719815  0.630011  1
  Fe  Fe281  1  0.487388  0.874001  0.646526  1
  Fe  Fe282  1  0.439502  0.027587  0.662386  1
  Fe  Fe283  1  0.820699  0.540251  0.646621  1
  Fe  Fe284  1  0.770995  0.694344  0.662550  1
  Fe  Fe285  1  0.201920  0.553018  0.630032  1
  Fe  Fe286  1  0.153933  0.707242  0.646480  1
  Fe  Fe287  1  0.104581  0.861000  0.662441  1
  Fe  Fe288  1  0.438009  0.527580  0.662605  1
  Fe  Fe289  1  0.894925  0.434435  0.680583  1
  Fe  Fe290  1  0.406260  0.224484  0.727863  1
  Fe  Fe291  1  0.509264  0.422181  0.696645  1
  Fe  Fe292  1  0.895351  0.934912  0.680328  1
  Fe  Fe293  1  0.843129  0.088495  0.696079  1
  Fe  Fe294  1  0.794608  0.237686  0.712296  1
  Fe  Fe295  1  0.227262  0.099869  0.677414  1
  Fe  Fe296  1  0.180087  0.255163  0.696564  1
  Fe  Fe297  1  0.124810  0.404652  0.711465  1
  Fe  Fe298  1  0.562013  0.768820  0.680505  1
  Fe  Fe299  1  0.506602  0.923058  0.696260  1
  Fe  Fe300  1  0.457030  0.074594  0.712175  1
  Fe  Fe301  1  0.842050  0.588805  0.696202  1
  Fe  Fe302  1  0.789379  0.737986  0.711420  1
  Fe  Fe303  1  0.228927  0.602002  0.680412  1
  Fe  Fe304  1  0.175316  0.755642  0.696123  1
  Fe  Fe305  1  0.122999  0.905059  0.711300  1
  Fe  Fe306  1  0.455951  0.571641  0.711479  1
  Fe  Fe307  1  0.574918  0.306124  0.726919  1
  Fe  Fe308  1  0.240383  0.140859  0.726306  1
  Fe  Fe309  1  0.346763  0.338216  0.696834  1
  Fe  Fe310  1  0.728208  0.852115  0.680512  1
  Fe  Fe311  1  0.675627  0.005333  0.696042  1
  Fe  Fe312  1  0.624263  0.158345  0.712365  1
  Fe  Fe313  1  0.061237  0.017920  0.680059  1
  Fe  Fe314  1  0.015542  0.170290  0.696744  1
  Fe  Fe315  1  0.959792  0.321377  0.711663  1
  Fe  Fe316  1  0.395638  0.685424  0.680440  1
  Fe  Fe317  1  0.341490  0.839402  0.696141  1
  Fe  Fe318  1  0.285033  0.993628  0.711604  1
  Fe  Fe319  1  0.675535  0.505643  0.696333  1
  Fe  Fe320  1  0.622739  0.654695  0.711455  1
  Fe  Fe321  1  0.062122  0.518339  0.680468  1
  Fe  Fe322  1  0.008606  0.672200  0.696144  1
  Fe  Fe323  1  0.956260  0.821308  0.711391  1
  Fe  Fe324  1  0.289208  0.488639  0.711541  1
