# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47089930
_cell_length_b   17.76495859
_cell_length_c   46.47944196
_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   8511.82495991
_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  0.870697  0.686476  0.313791  1
  Fe  Fe2  1  0.535114  0.517465  0.313479  1
  Fe  Fe3  1  0.659985  0.733578  0.285890  1
  Fe  Fe4  1  0.869272  0.184296  0.313391  1
  Fe  Fe5  1  -0.001901  0.396807  0.284738  1
  Fe  Fe6  1  0.930898  0.543002  0.298121  1
  Fe  Fe7  1  0.394164  0.418956  0.265003  1
  Fe  Fe8  1  0.331460  0.561647  0.284530  1
  Fe  Fe9  1  0.262994  0.710848  0.298027  1
  Fe  Fe10  1  0.729061  0.086339  0.264930  1
  Fe  Fe11  1  0.665415  0.227947  0.284517  1
  Fe  Fe12  1  0.595808  0.375854  0.298189  1
  Fe  Fe13  1  -0.000731  0.897005  0.284669  1
  Fe  Fe14  1  0.930787  0.043680  0.297886  1
  Fe  Fe15  1  0.395034  0.918826  0.264266  1
  Fe  Fe16  1  0.334093  0.060955  0.284134  1
  Fe  Fe17  1  0.264374  0.210223  0.297681  1
  Fe  Fe18  1  0.595688  0.879267  0.297999  1
  Fe  Fe19  1  0.703113  0.602705  0.313863  1
  Fe  Fe20  1  0.368393  0.434899  0.316087  1
  Fe  Fe21  1  0.493056  0.649694  0.286238  1
  Fe  Fe22  1  0.701233  0.101718  0.316033  1
  Fe  Fe23  1  0.827252  0.315549  0.285974  1
  Fe  Fe24  1  0.763916  0.459820  0.298507  1
  Fe  Fe25  1  0.227072  0.336069  0.264946  1
  Fe  Fe26  1  0.166990  0.477588  0.284311  1
  Fe  Fe27  1  0.097753  0.625878  0.298058  1
  Fe  Fe28  1  0.562896  1.002604  0.264298  1
  Fe  Fe29  1  0.500463  0.144210  0.284126  1
  Fe  Fe30  1  0.429191  0.293772  0.297590  1
  Fe  Fe31  1  0.827703  0.816610  0.285672  1
  Fe  Fe32  1  0.763395  0.962111  0.297974  1
  Fe  Fe33  1  0.227043  0.835943  0.264990  1
  Fe  Fe34  1  0.168156  0.977574  0.284275  1
  Fe  Fe35  1  0.098962  0.125668  0.298074  1
  Fe  Fe36  1  0.427949  0.795893  0.298023  1
  Fe  Fe37  1  0.756030  0.665593  0.364034  1
  Fe  Fe38  1  0.423646  0.498174  0.364658  1
  Fe  Fe39  1  0.551221  0.708873  0.332896  1
  Fe  Fe40  1  0.756469  0.165311  0.364608  1
  Fe  Fe41  1  0.886191  0.374221  0.333096  1
  Fe  Fe42  1  0.824227  0.517271  0.348715  1
  Fe  Fe43  1  0.204308  0.353104  0.316035  1
  Fe  Fe44  1  0.216857  0.542135  0.333298  1
  Fe  Fe45  1  0.157380  0.684288  0.348742  1
  Fe  Fe46  1  0.536668  0.019128  0.315455  1
  Fe  Fe47  1  0.549576  0.209233  0.333026  1
  Fe  Fe48  1  0.493740  0.348772  0.349452  1
  Fe  Fe49  1  0.886174  0.875455  0.332851  1
  Fe  Fe50  1  0.827445  0.016030  0.349412  1
  Fe  Fe51  1  0.205978  0.854040  0.316118  1
  Fe  Fe52  1  0.218195  0.042076  0.333330  1
  Fe  Fe53  1  0.157217  0.184384  0.348809  1
  Fe  Fe54  1  0.494634  0.849067  0.349166  1
  Fe  Fe55  1  0.589200  0.581851  0.363885  1
  Fe  Fe56  1  0.256296  0.415149  0.365243  1
  Fe  Fe57  1  0.384576  0.624083  0.332869  1
  Fe  Fe58  1  0.589659  0.081799  0.365032  1
  Fe  Fe59  1  0.719083  0.290581  0.332966  1
  Fe  Fe60  1  0.658724  0.433208  0.348574  1
  Fe  Fe61  1  0.039284  0.269416  0.313355  1
  Fe  Fe62  1  0.050277  0.459147  0.333341  1
  Fe  Fe63  1  -0.009464  0.601036  0.348789  1
  Fe  Fe64  1  0.371527  0.936265  0.315448  1
  Fe  Fe65  1  0.383535  0.125582  0.333097  1
  Fe  Fe66  1  0.326351  0.265827  0.349438  1
  Fe  Fe67  1  0.718596  0.792425  0.332875  1
  Fe  Fe68  1  0.661084  0.932662  0.349189  1
  Fe  Fe69  1  0.039779  0.770330  0.313458  1
  Fe  Fe70  1  0.051074  0.959810  0.333224  1
  Fe  Fe71  1  -0.008927  0.101193  0.348899  1
  Fe  Fe72  1  0.328043  0.764927  0.349081  1
  Fe  Fe73  1  0.563694  0.600601  0.416073  1
  Fe  Fe74  1  0.229660  0.434567  0.416795  1
  Fe  Fe75  1  0.357666  0.644190  0.384383  1
  Fe  Fe76  1  0.563599  0.100744  0.416714  1
  Fe  Fe77  1  0.691439  0.311071  0.384453  1
  Fe  Fe78  1  0.621691  0.459799  0.399604  1
  Fe  Fe79  1  0.089398  0.331796  0.364715  1
  Fe  Fe80  1  0.023495  0.478384  0.384669  1
  Fe  Fe81  1  0.954262  0.627075  0.399699  1
  Fe  Fe82  1  0.423990  0.998200  0.365018  1
  Fe  Fe83  1  0.357407  0.144463  0.384643  1
  Fe  Fe84  1  0.287925  0.293339  0.400118  1
  Fe  Fe85  1  0.692194  0.810765  0.384500  1
  Fe  Fe86  1  0.622217  0.959574  0.399997  1
  Fe  Fe87  1  0.090272  0.831968  0.364573  1
  Fe  Fe88  1  0.025016  0.978015  0.384712  1
  Fe  Fe89  1  0.954780  0.126768  0.399857  1
  Fe  Fe90  1  0.288830  0.792942  0.399848  1
  Fe  Fe91  1  0.396657  0.517617  0.416451  1
  Fe  Fe92  1  0.063109  0.351156  0.416511  1
  Fe  Fe93  1  0.190278  0.561601  0.384626  1
  Fe  Fe94  1  0.396888  0.017524  0.416698  1
  Fe  Fe95  1  0.524811  0.227439  0.384712  1
  Fe  Fe96  1  0.454836  0.376569  0.400080  1
  Fe  Fe97  1  0.923031  0.248543  0.364027  1
  Fe  Fe98  1  0.857317  0.394774  0.384419  1
  Fe  Fe99  1  0.787570  0.543584  0.399626  1
  Fe  Fe100  1  0.257791  0.914887  0.365064  1
  Fe  Fe101  1  0.190746  0.061570  0.384658  1
  Fe  Fe102  1  0.121301  0.210029  0.399833  1
  Fe  Fe103  1  0.525310  0.727245  0.384503  1
  Fe  Fe104  1  0.455739  0.876140  0.399965  1
  Fe  Fe105  1  0.923250  0.749028  0.364029  1
  Fe  Fe106  1  0.858799  0.894260  0.384510  1
  Fe  Fe107  1  0.788289  0.043303  0.400068  1
  Fe  Fe108  1  0.121595  0.710018  0.399741  1
  Fe  Fe109  1  0.446935  0.582083  0.466846  1
  Fe  Fe110  1  0.113085  0.415699  0.466933  1
  Fe  Fe111  1  0.243796  0.624119  0.433903  1
  Fe  Fe112  1  0.446906  0.082042  0.466955  1
  Fe  Fe113  1  0.577521  0.290500  0.433977  1
  Fe  Fe114  1  0.516626  0.433118  0.451784  1
  Fe  Fe115  1  0.896881  0.267626  0.416172  1
  Fe  Fe116  1  0.909888  0.457681  0.433841  1
  Fe  Fe117  1  0.849804  0.599738  0.451693  1
  Fe  Fe118  1  0.230441  0.934250  0.416703  1
  Fe  Fe119  1  0.243716  0.124145  0.433969  1
  Fe  Fe120  1  0.182958  0.266534  0.451838  1
  Fe  Fe121  1  0.578070  0.790150  0.433931  1
  Fe  Fe122  1  0.517112  0.932702  0.451868  1
  Fe  Fe123  1  0.897522  0.767343  0.416170  1
  Fe  Fe124  1  0.911041  0.957096  0.433983  1
  Fe  Fe125  1  0.850126  0.099631  0.451845  1
  Fe  Fe126  1  0.183648  0.766201  0.451800  1
  Fe  Fe127  1  0.279977  0.498988  0.466950  1
  Fe  Fe128  1  0.946598  0.332256  0.466819  1
  Fe  Fe129  1  0.076446  0.541195  0.433912  1
  Fe  Fe130  1  0.280310  0.998692  0.466970  1
  Fe  Fe131  1  0.410613  0.207272  0.434023  1
  Fe  Fe132  1  0.349916  0.349738  0.451934  1
  Fe  Fe133  1  0.730430  0.184146  0.416465  1
  Fe  Fe134  1  0.743857  0.373989  0.433831  1
  Fe  Fe135  1  0.683043  0.516459  0.451653  1
  Fe  Fe136  1  0.064105  0.850775  0.416450  1
  Fe  Fe137  1  0.077180  0.040803  0.433983  1
  Fe  Fe138  1  0.016293  0.183282  0.451737  1
  Fe  Fe139  1  0.411144  0.706915  0.433885  1
  Fe  Fe140  1  0.350482  0.849346  0.451851  1
  Fe  Fe141  1  0.730655  0.683949  0.416138  1
  Fe  Fe142  1  0.744758  0.873526  0.433945  1
  Fe  Fe143  1  0.683744  0.016043  0.451910  1
  Fe  Fe144  1  0.016657  0.683085  0.451733  1
  Fe  Fe145  1  0.341823  0.555363  0.519960  1
  Fe  Fe146  1  0.008259  0.388721  0.519860  1
  Fe  Fe147  1  0.054603  0.556892  0.485217  1
  Fe  Fe148  1  0.341890  0.055205  0.519808  1
  Fe  Fe149  1  0.387697  0.223696  0.485241  1
  Fe  Fe150  1  0.400716  0.413942  0.501534  1
  Fe  Fe151  1  0.780289  0.248803  0.466815  1
  Fe  Fe152  1  0.721082  0.390371  0.485124  1
  Fe  Fe153  1  0.734195  0.580430  0.501502  1
  Fe  Fe154  1  0.113854  0.915259  0.466958  1
  Fe  Fe155  1  0.054710  0.056836  0.485244  1
  Fe  Fe156  1  0.067267  0.247238  0.501468  1
  Fe  Fe157  1  0.388117  0.723377  0.485182  1
  Fe  Fe158  1  0.401155  0.913533  0.501509  1
  Fe  Fe159  1  0.780609  0.748515  0.466765  1
  Fe  Fe160  1  0.721671  0.889944  0.485199  1
  Fe  Fe161  1  0.734516  0.080262  0.501500  1
  Fe  Fe162  1  0.067807  0.746952  0.501564  1
  Fe  Fe163  1  0.174979  0.472062  0.519951  1
  Fe  Fe164  1  0.841734  0.305318  0.519758  1
  Fe  Fe165  1  0.887781  0.473626  0.485152  1
  Fe  Fe166  1  0.175299  0.971774  0.519901  1
  Fe  Fe167  1  0.221072  0.140316  0.485216  1
  Fe  Fe168  1  0.233917  0.330633  0.501517  1
  Fe  Fe169  1  0.613698  0.165373  0.466908  1
  Fe  Fe170  1  0.554432  0.307044  0.485207  1
  Fe  Fe171  1  0.567470  0.497201  0.501534  1
  Fe  Fe172  1  0.947329  0.831857  0.466856  1
  Fe  Fe173  1  0.888321  0.973339  0.485248  1
  Fe  Fe174  1  0.900878  0.163741  0.501472  1
  Fe  Fe175  1  0.221393  0.640147  0.485214  1
  Fe  Fe176  1  0.234505  0.830207  0.501592  1
  Fe  Fe177  1  0.613765  0.665214  0.466756  1
  Fe  Fe178  1  0.554872  0.806636  0.485182  1
  Fe  Fe179  1  0.567890  0.996881  0.501475  1
  Fe  Fe180  1  0.900985  0.663686  0.501499  1
  Fe  Fe181  1  0.224933  0.536628  0.570578  1
  Fe  Fe182  1  0.891483  0.369802  0.570266  1
  Fe  Fe183  1  0.938930  0.537492  0.534983  1
  Fe  Fe184  1  0.225158  0.036432  0.570252  1
  Fe  Fe185  1  0.271844  0.204534  0.534806  1
  Fe  Fe186  1  0.210830  0.347052  0.552771  1
  Fe  Fe187  1  0.675277  0.221885  0.519746  1
  Fe  Fe188  1  0.605105  0.371232  0.534865  1
  Fe  Fe189  1  0.544443  0.513662  0.552831  1
  Fe  Fe190  1  0.008989  0.888321  0.519897  1
  Fe  Fe191  1  0.939294  0.037296  0.534979  1
  Fe  Fe192  1  0.878407  0.179775  0.552733  1
  Fe  Fe193  1  0.272545  0.704119  0.535063  1
  Fe  Fe194  1  0.211731  0.846589  0.552885  1
  Fe  Fe195  1  0.675611  0.721589  0.519766  1
  Fe  Fe196  1  0.605671  0.870840  0.534782  1
  Fe  Fe197  1  0.544974  0.013306  0.552693  1
  Fe  Fe198  1  0.879142  0.679382  0.552804  1
  Fe  Fe199  1  0.058066  0.453234  0.570546  1
  Fe  Fe200  1  0.725147  0.286327  0.570013  1
  Fe  Fe201  1  0.771940  0.454377  0.534916  1
  Fe  Fe202  1  0.058707  0.952951  0.570544  1
  Fe  Fe203  1  0.105462  0.120947  0.534871  1
  Fe  Fe204  1  0.044546  0.263482  0.552733  1
  Fe  Fe205  1  0.508681  0.138535  0.519761  1
  Fe  Fe206  1  0.438476  0.287876  0.534848  1
  Fe  Fe207  1  0.377518  0.430427  0.552785  1
  Fe  Fe208  1  0.842503  0.804878  0.519783  1
  Fe  Fe209  1  0.772630  0.954044  0.534878  1
  Fe  Fe210  1  0.711871  0.096432  0.552747  1
  Fe  Fe211  1  0.105784  0.620840  0.535023  1
  Fe  Fe212  1  0.045700  0.762897  0.552875  1
  Fe  Fe213  1  0.508652  0.638495  0.519870  1
  Fe  Fe214  1  0.438961  0.787460  0.534932  1
  Fe  Fe215  1  0.378066  0.930077  0.552739  1
  Fe  Fe216  1  0.711792  0.596458  0.552813  1
  Fe  Fe217  1  0.032337  0.471550  0.622687  1
  Fe  Fe218  1  0.697796  0.305691  0.621652  1
  Fe  Fe219  1  0.833993  0.510559  0.586975  1
  Fe  Fe220  1  0.032557  0.972035  0.622689  1
  Fe  Fe221  1  0.167299  0.177275  0.586648  1
  Fe  Fe222  1  0.096789  0.326318  0.602206  1
  Fe  Fe223  1  0.558699  0.203053  0.570018  1
  Fe  Fe224  1  0.499849  0.344437  0.586751  1
  Fe  Fe225  1  0.430277  0.493333  0.602213  1
  Fe  Fe226  1  0.892479  0.869422  0.570205  1
  Fe  Fe227  1  0.834286  0.010549  0.586883  1
  Fe  Fe228  1  0.764842  0.159007  0.602058  1
  Fe  Fe229  1  0.168018  0.676994  0.587090  1
  Fe  Fe230  1  0.098270  0.825804  0.602297  1
  Fe  Fe231  1  0.558930  0.702960  0.570265  1
  Fe  Fe232  1  0.500751  0.844008  0.586636  1
  Fe  Fe233  1  0.430777  0.993138  0.602004  1
  Fe  Fe234  1  0.765310  0.658977  0.602091  1
  Fe  Fe235  1  0.865316  0.388609  0.622143  1
  Fe  Fe236  1  0.531597  0.222378  0.621698  1
  Fe  Fe237  1  0.666757  0.427636  0.586868  1
  Fe  Fe238  1  0.866190  0.888782  0.622002  1
  Fe  Fe239  1  0.000808  0.093810  0.586859  1
  Fe  Fe240  1  0.930571  0.242563  0.602004  1
  Fe  Fe241  1  0.391988  0.119834  0.570002  1
  Fe  Fe242  1  0.333371  0.261003  0.586719  1
  Fe  Fe243  1  0.263393  0.409813  0.602216  1
  Fe  Fe244  1  0.725928  0.786010  0.569921  1
  Fe  Fe245  1  0.667662  0.927239  0.586598  1
  Fe  Fe246  1  0.598180  0.076114  0.602073  1
  Fe  Fe247  1  0.001326  0.593503  0.587017  1
  Fe  Fe248  1  0.932092  0.742194  0.602047  1
  Fe  Fe249  1  0.391894  0.619976  0.570643  1
  Fe  Fe250  1  0.333896  0.760779  0.587112  1
  Fe  Fe251  1  0.264149  0.909507  0.602263  1
  Fe  Fe252  1  0.597922  0.576388  0.602333  1
  Fe  Fe253  1  0.915808  0.450248  0.673258  1
  Fe  Fe254  1  0.584060  0.284312  0.671268  1
  Fe  Fe255  1  0.627545  0.455651  0.637635  1
  Fe  Fe256  1  0.916304  0.951161  0.673361  1
  Fe  Fe257  1  0.964515  0.119384  0.637817  1
  Fe  Fe258  1  0.904513  0.260768  0.653492  1
  Fe  Fe259  1  0.365929  0.138778  0.621684  1
  Fe  Fe260  1  0.294503  0.287915  0.637527  1
  Fe  Fe261  1  0.236991  0.428153  0.653841  1
  Fe  Fe262  1  0.699292  0.805428  0.621473  1
  Fe  Fe263  1  0.629237  0.954750  0.637278  1
  Fe  Fe264  1  0.572053  0.094996  0.653619  1
  Fe  Fe265  1  0.965052  0.619542  0.637927  1
  Fe  Fe266  1  0.905311  0.761431  0.653375  1
  Fe  Fe267  1  0.366387  0.638727  0.622831  1
  Fe  Fe268  1  0.296864  0.787369  0.638142  1
  Fe  Fe269  1  0.236504  0.929996  0.653750  1
  Fe  Fe270  1  0.571011  0.596494  0.653847  1
  Fe  Fe271  1  0.749610  0.366538  0.670598  1
  Fe  Fe272  1  0.418920  0.201450  0.671261  1
  Fe  Fe273  1  0.460954  0.371511  0.637550  1
  Fe  Fe274  1  0.751280  0.867474  0.670681  1
  Fe  Fe275  1  0.798371  0.036193  0.637908  1
  Fe  Fe276  1  0.737393  0.178501  0.653386  1
  Fe  Fe277  1  0.199119  0.055266  0.622109  1
  Fe  Fe278  1  0.128142  0.204547  0.637304  1
  Fe  Fe279  1  0.069414  0.345123  0.653865  1
  Fe  Fe280  1  0.531942  0.722404  0.622058  1
  Fe  Fe281  1  0.461848  0.871805  0.637264  1
  Fe  Fe282  1  0.406012  0.011345  0.653690  1
  Fe  Fe283  1  0.798208  0.536290  0.637974  1
  Fe  Fe284  1  0.738730  0.678443  0.653418  1
  Fe  Fe285  1  0.199557  0.554985  0.622682  1
  Fe  Fe286  1  0.131360  0.703307  0.638001  1
  Fe  Fe287  1  0.069396  0.846356  0.653620  1
  Fe  Fe288  1  0.404366  0.511704  0.653820  1
  Fe  Fe289  1  0.728545  0.384635  0.721726  1
  Fe  Fe290  1  0.392691  0.217974  0.722418  1
  Fe  Fe291  1  0.527639  0.424685  0.688693  1
  Fe  Fe292  1  0.728515  0.884509  0.721770  1
  Fe  Fe293  1  0.856626  0.094910  0.688642  1
  Fe  Fe294  1  0.787431  0.243004  0.702441  1
  Fe  Fe295  1  0.254355  0.118860  0.670683  1
  Fe  Fe296  1  0.192192  0.258466  0.688742  1
  Fe  Fe297  1  0.127885  0.403968  0.701044  1
  Fe  Fe298  1  0.587195  0.785679  0.670629  1
  Fe  Fe299  1  0.526397  0.926805  0.689126  1
  Fe  Fe300  1  0.455124  0.076368  0.702590  1
  Fe  Fe301  1  0.857834  0.594700  0.688658  1
  Fe  Fe302  1  0.788598  0.742989  0.702405  1
  Fe  Fe303  1  0.252475  0.617872  0.672853  1
  Fe  Fe304  1  0.191671  0.760758  0.688209  1
  Fe  Fe305  1  0.128335  0.905028  0.700742  1
  Fe  Fe306  1  0.462531  0.570884  0.700479  1
  Fe  Fe307  1  0.560553  0.301751  0.722451  1
  Fe  Fe308  1  0.226527  0.134238  0.721786  1
  Fe  Fe309  1  0.359899  0.341311  0.688717  1
  Fe  Fe310  1  0.561423  0.801622  0.721713  1
  Fe  Fe311  1  0.691213  0.010354  0.689035  1
  Fe  Fe312  1  0.621495  0.159622  0.702582  1
  Fe  Fe313  1  0.086316  0.036281  0.673325  1
  Fe  Fe314  1  0.024800  0.176898  0.688830  1
  Fe  Fe315  1  0.956318  0.323572  0.702047  1
  Fe  Fe316  1  0.420474  0.703113  0.673237  1
  Fe  Fe317  1  0.359780  0.844723  0.688528  1
  Fe  Fe318  1  0.290173  0.992631  0.702199  1
  Fe  Fe319  1  0.692594  0.509730  0.688689  1
  Fe  Fe320  1  0.624128  0.658931  0.702186  1
  Fe  Fe321  1  0.084891  0.534102  0.672925  1
  Fe  Fe322  1  0.024690  0.677575  0.688595  1
  Fe  Fe323  1  0.957489  0.823771  0.701979  1
  Fe  Fe324  1  0.295603  0.486999  0.700826  1
