# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.44545969
_cell_length_b   18.00468352
_cell_length_c   46.22027334
_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   8557.74133503
_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  0.817821  0.657623  0.327029  1
  Fe  Fe2  1  0.481696  0.490268  0.326831  1
  Fe  Fe3  1  0.601129  0.707328  0.305054  1
  Fe  Fe4  1  0.817063  0.158490  0.326979  1
  Fe  Fe5  1  0.941561  0.371996  0.305327  1
  Fe  Fe6  1  0.879780  0.514703  0.316289  1
  Fe  Fe7  1  0.323574  0.383061  0.280590  1
  Fe  Fe8  1  0.270017  0.537607  0.304873  1
  Fe  Fe9  1  0.209527  0.683209  0.316136  1
  Fe  Fe10  1  0.483379  0.990940  0.326981  1
  Fe  Fe11  1  0.600452  0.208209  0.304972  1
  Fe  Fe12  1  0.536394  0.350275  0.315209  1
  Fe  Fe13  1  0.941383  0.871531  0.305055  1
  Fe  Fe14  1  0.878231  0.015538  0.316162  1
  Fe  Fe15  1  0.149435  0.826078  0.330759  1
  Fe  Fe16  1  0.269075  0.040299  0.304922  1
  Fe  Fe17  1  0.210054  0.184135  0.316330  1
  Fe  Fe18  1  0.542023  0.849001  0.315924  1
  Fe  Fe19  1  0.650194  0.574030  0.326883  1
  Fe  Fe20  1  0.315161  0.409000  0.330466  1
  Fe  Fe21  1  0.434821  0.623263  0.304822  1
  Fe  Fe22  1  0.650029  0.074693  0.326895  1
  Fe  Fe23  1  0.768895  0.291077  0.305242  1
  Fe  Fe24  1  0.710280  0.431986  0.315994  1
  Fe  Fe25  1  0.155933  0.297930  0.280715  1
  Fe  Fe26  1  0.108538  0.452909  0.305178  1
  Fe  Fe27  1  0.045561  0.598356  0.316370  1
  Fe  Fe28  1  0.315033  0.907223  0.326962  1
  Fe  Fe29  1  0.435014  0.124316  0.304826  1
  Fe  Fe30  1  0.370290  0.268341  0.315373  1
  Fe  Fe31  1  0.770573  0.789958  0.305156  1
  Fe  Fe32  1  0.711851  0.931915  0.316091  1
  Fe  Fe33  1  0.157334  0.798198  0.281284  1
  Fe  Fe34  1  0.104209  0.954496  0.304875  1
  Fe  Fe35  1  0.044235  0.099473  0.316251  1
  Fe  Fe36  1  0.369899  0.766969  0.315173  1
  Fe  Fe37  1  0.712108  0.628454  0.372796  1
  Fe  Fe38  1  0.380692  0.462984  0.373994  1
  Fe  Fe39  1  0.496187  0.677737  0.351342  1
  Fe  Fe40  1  0.712021  0.128790  0.372775  1
  Fe  Fe41  1  0.832572  0.344420  0.352004  1
  Fe  Fe42  1  0.772062  0.485818  0.362357  1
  Fe  Fe43  1  0.153637  0.327153  0.330307  1
  Fe  Fe44  1  0.163685  0.511267  0.352317  1
  Fe  Fe45  1  0.105741  0.652837  0.362678  1
  Fe  Fe46  1  0.379828  0.961914  0.372873  1
  Fe  Fe47  1  0.496039  0.178163  0.351354  1
  Fe  Fe48  1  0.437418  0.318744  0.362543  1
  Fe  Fe49  1  0.833528  0.843896  0.351824  1
  Fe  Fe50  1  0.771816  0.986252  0.362304  1
  Fe  Fe51  1  0.045619  0.794768  0.374009  1
  Fe  Fe52  1  0.164201  0.010773  0.351717  1
  Fe  Fe53  1  0.105611  0.153158  0.362574  1
  Fe  Fe54  1  0.436513  0.819192  0.361968  1
  Fe  Fe55  1  0.545953  0.545252  0.372780  1
  Fe  Fe56  1  0.213650  0.379290  0.374876  1
  Fe  Fe57  1  0.330031  0.593917  0.351580  1
  Fe  Fe58  1  0.545910  0.045288  0.372810  1
  Fe  Fe59  1  0.663484  0.261603  0.351601  1
  Fe  Fe60  1  0.603233  0.402412  0.361976  1
  Fe  Fe61  1  0.987027  0.242436  0.326975  1
  Fe  Fe62  1  -0.000784  0.427966  0.352457  1
  Fe  Fe63  1  0.938824  0.569520  0.362561  1
  Fe  Fe64  1  0.214112  0.879677  0.374129  1
  Fe  Fe65  1  0.330434  0.094367  0.351592  1
  Fe  Fe66  1  0.272637  0.235785  0.362981  1
  Fe  Fe67  1  0.664657  0.760898  0.351798  1
  Fe  Fe68  1  0.605821  0.902403  0.362235  1
  Fe  Fe69  1  0.986959  0.741504  0.327012  1
  Fe  Fe70  1  -0.002746  0.928341  0.352236  1
  Fe  Fe71  1  0.938818  0.069938  0.362413  1
  Fe  Fe72  1  0.272466  0.735443  0.362835  1
  Fe  Fe73  1  0.607516  0.599755  0.418657  1
  Fe  Fe74  1  0.275094  0.433613  0.419520  1
  Fe  Fe75  1  0.391961  0.647523  0.397760  1
  Fe  Fe76  1  0.607696  0.099511  0.418627  1
  Fe  Fe77  1  0.724751  0.314731  0.397698  1
  Fe  Fe78  1  0.665099  0.456475  0.407969  1
  Fe  Fe79  1  0.046069  0.295068  0.373770  1
  Fe  Fe80  1  0.058600  0.481738  0.398395  1
  Fe  Fe81  1  -0.000184  0.623413  0.408464  1
  Fe  Fe82  1  0.274986  0.933455  0.419111  1
  Fe  Fe83  1  0.392108  0.147473  0.397809  1
  Fe  Fe84  1  0.333766  0.289657  0.408751  1
  Fe  Fe85  1  0.725715  0.814540  0.397753  1
  Fe  Fe86  1  0.665962  0.956547  0.408049  1
  Fe  Fe87  1  0.940712  0.766070  0.418994  1
  Fe  Fe88  1  0.058572  0.981685  0.398018  1
  Fe  Fe89  1  -0.000062  0.123478  0.408299  1
  Fe  Fe90  1  0.333157  0.789862  0.408439  1
  Fe  Fe91  1  0.441659  0.516836  0.419114  1
  Fe  Fe92  1  0.107549  0.349606  0.419352  1
  Fe  Fe93  1  0.225295  0.564781  0.398160  1
  Fe  Fe94  1  0.441180  0.016253  0.418667  1
  Fe  Fe95  1  0.558061  0.230986  0.397660  1
  Fe  Fe96  1  0.499031  0.373080  0.408274  1
  Fe  Fe97  1  0.879276  0.212088  0.372862  1
  Fe  Fe98  1  0.892193  0.398134  0.398122  1
  Fe  Fe99  1  0.832471  0.540008  0.408215  1
  Fe  Fe100  1  0.107819  0.849832  0.419160  1
  Fe  Fe101  1  0.225315  0.064496  0.397775  1
  Fe  Fe102  1  0.167073  0.206482  0.408605  1
  Fe  Fe103  1  0.557630  0.731266  0.397500  1
  Fe  Fe104  1  0.498843  0.873106  0.407929  1
  Fe  Fe105  1  0.879714  0.711644  0.372948  1
  Fe  Fe106  1  0.891840  0.898152  0.397945  1
  Fe  Fe107  1  0.832824  0.040118  0.408107  1
  Fe  Fe108  1  0.167174  0.706499  0.408656  1
  Fe  Fe109  1  0.500652  0.571783  0.464924  1
  Fe  Fe110  1  0.167199  0.404916  0.465067  1
  Fe  Fe111  1  0.285838  0.617548  0.444070  1
  Fe  Fe112  1  0.500818  0.071258  0.464702  1
  Fe  Fe113  1  0.618594  0.284064  0.443753  1
  Fe  Fe114  1  0.558705  0.428618  0.453706  1
  Fe  Fe115  1  0.940439  0.266169  0.418871  1
  Fe  Fe116  1  0.952355  0.450994  0.444062  1
  Fe  Fe117  1  0.892110  0.595431  0.453749  1
  Fe  Fe118  1  0.167327  0.904947  0.464981  1
  Fe  Fe119  1  0.285850  0.117213  0.443895  1
  Fe  Fe120  1  0.225989  0.261836  0.454002  1
  Fe  Fe121  1  0.618676  0.784212  0.443616  1
  Fe  Fe122  1  0.558863  0.928450  0.453535  1
  Fe  Fe123  1  0.833603  0.738213  0.464778  1
  Fe  Fe124  1  0.952635  0.950938  0.443841  1
  Fe  Fe125  1  0.892463  0.095252  0.453628  1
  Fe  Fe126  1  0.225872  0.762051  0.453977  1
  Fe  Fe127  1  0.334068  0.488469  0.465102  1
  Fe  Fe128  1  0.000305  0.321410  0.464911  1
  Fe  Fe129  1  0.119130  0.534402  0.444203  1
  Fe  Fe130  1  0.334158  0.988173  0.464896  1
  Fe  Fe131  1  0.452337  0.200477  0.443891  1
  Fe  Fe132  1  0.392482  0.345266  0.453960  1
  Fe  Fe133  1  0.773992  0.182957  0.418595  1
  Fe  Fe134  1  0.785363  0.367567  0.443806  1
  Fe  Fe135  1  0.725181  0.511988  0.453592  1
  Fe  Fe136  1  0.000511  0.821558  0.464935  1
  Fe  Fe137  1  0.119290  0.034221  0.443907  1
  Fe  Fe138  1  0.059181  0.178579  0.453832  1
  Fe  Fe139  1  0.452125  0.700819  0.443777  1
  Fe  Fe140  1  0.392370  0.845289  0.453771  1
  Fe  Fe141  1  0.773706  0.682959  0.418602  1
  Fe  Fe142  1  0.785891  0.867514  0.443762  1
  Fe  Fe143  1  0.725821  0.011781  0.453550  1
  Fe  Fe144  1  0.059234  0.678703  0.453974  1
  Fe  Fe145  1  0.295616  0.535103  0.512318  1
  Fe  Fe146  1  0.962204  0.368410  0.512120  1
  Fe  Fe147  1  0.080428  0.581136  0.491395  1
  Fe  Fe148  1  0.295810  0.034825  0.512157  1
  Fe  Fe149  1  0.413996  0.247453  0.491168  1
  Fe  Fe150  1  0.355435  0.390514  0.502339  1
  Fe  Fe151  1  0.833715  0.238080  0.464733  1
  Fe  Fe152  1  0.747183  0.414311  0.491061  1
  Fe  Fe153  1  0.688620  0.557106  0.502094  1
  Fe  Fe154  1  0.962180  0.868235  0.512173  1
  Fe  Fe155  1  0.080768  0.080757  0.491156  1
  Fe  Fe156  1  0.022321  0.223742  0.502227  1
  Fe  Fe157  1  0.413918  0.747424  0.491138  1
  Fe  Fe158  1  0.355672  0.890359  0.502294  1
  Fe  Fe159  1  0.628686  0.701651  0.512047  1
  Fe  Fe160  1  0.747211  0.913988  0.491004  1
  Fe  Fe161  1  0.688859  0.056862  0.501976  1
  Fe  Fe162  1  0.022079  0.723908  0.502373  1
  Fe  Fe163  1  0.128634  0.451805  0.512242  1
  Fe  Fe164  1  0.795653  0.285101  0.511957  1
  Fe  Fe165  1  0.913674  0.497821  0.491221  1
  Fe  Fe166  1  0.128996  0.951528  0.512234  1
  Fe  Fe167  1  0.247468  0.164001  0.491178  1
  Fe  Fe168  1  0.188846  0.307110  0.502338  1
  Fe  Fe169  1  0.667362  0.154660  0.464660  1
  Fe  Fe170  1  0.580603  0.330855  0.491082  1
  Fe  Fe171  1  0.522138  0.473779  0.502207  1
  Fe  Fe172  1  0.795204  0.784953  0.512021  1
  Fe  Fe173  1  0.914052  0.997415  0.491065  1
  Fe  Fe174  1  0.855549  0.140351  0.502033  1
  Fe  Fe175  1  0.247305  0.664274  0.491342  1
  Fe  Fe176  1  0.189031  0.807179  0.502430  1
  Fe  Fe177  1  0.667013  0.655013  0.464747  1
  Fe  Fe178  1  0.580499  0.830635  0.490984  1
  Fe  Fe179  1  0.522248  0.973523  0.502083  1
  Fe  Fe180  1  0.855127  0.640533  0.502177  1
  Fe  Fe181  1  0.188973  0.504650  0.558143  1
  Fe  Fe182  1  0.856221  0.338059  0.558111  1
  Fe  Fe183  1  0.972928  0.552823  0.537207  1
  Fe  Fe184  1  0.189207  0.004580  0.558184  1
  Fe  Fe185  1  0.306709  0.219274  0.537133  1
  Fe  Fe186  1  0.247662  0.362642  0.547724  1
  Fe  Fe187  1  0.629108  0.201654  0.511890  1
  Fe  Fe188  1  0.639741  0.385938  0.537037  1
  Fe  Fe189  1  0.581378  0.529026  0.547585  1
  Fe  Fe190  1  0.855893  0.837930  0.558018  1
  Fe  Fe191  1  0.973176  0.052571  0.536964  1
  Fe  Fe192  1  0.914441  0.195939  0.547446  1
  Fe  Fe193  1  0.306682  0.719398  0.537333  1
  Fe  Fe194  1  0.248424  0.862677  0.547954  1
  Fe  Fe195  1  0.522685  0.671491  0.558126  1
  Fe  Fe196  1  0.639209  0.885637  0.536976  1
  Fe  Fe197  1  0.581258  0.028949  0.547413  1
  Fe  Fe198  1  0.914361  0.695929  0.547647  1
  Fe  Fe199  1  0.022343  0.421313  0.558223  1
  Fe  Fe200  1  0.689144  0.254941  0.557781  1
  Fe  Fe201  1  0.806375  0.469312  0.537036  1
  Fe  Fe202  1  0.022924  0.921281  0.558254  1
  Fe  Fe203  1  0.140097  0.135955  0.537122  1
  Fe  Fe204  1  0.081498  0.279296  0.547741  1
  Fe  Fe205  1  0.462634  0.118171  0.511967  1
  Fe  Fe206  1  0.472993  0.302720  0.537133  1
  Fe  Fe207  1  0.414697  0.445842  0.547723  1
  Fe  Fe208  1  0.688798  0.754749  0.557961  1
  Fe  Fe209  1  0.806282  0.968972  0.536876  1
  Fe  Fe210  1  0.747702  0.112393  0.547264  1
  Fe  Fe211  1  0.140094  0.636170  0.537354  1
  Fe  Fe212  1  0.081830  0.779393  0.547915  1
  Fe  Fe213  1  0.462438  0.618358  0.512219  1
  Fe  Fe214  1  0.472724  0.802560  0.537177  1
  Fe  Fe215  1  0.414668  0.945810  0.547726  1
  Fe  Fe216  1  0.747405  0.612459  0.547495  1
  Fe  Fe217  1  0.082074  0.475598  0.604179  1
  Fe  Fe218  1  0.750554  0.308121  0.603896  1
  Fe  Fe219  1  0.866466  0.523595  0.582653  1
  Fe  Fe220  1  0.082204  0.976496  0.604510  1
  Fe  Fe221  1  0.200890  0.190673  0.582662  1
  Fe  Fe222  1  0.141553  0.333367  0.593754  1
  Fe  Fe223  1  0.523006  0.171423  0.557801  1
  Fe  Fe224  1  0.533684  0.357027  0.582824  1
  Fe  Fe225  1  0.476336  0.499349  0.593448  1
  Fe  Fe226  1  0.748996  0.808949  0.603724  1
  Fe  Fe227  1  0.866268  0.023244  0.582186  1
  Fe  Fe228  1  0.807382  0.166644  0.592872  1
  Fe  Fe229  1  0.200521  0.690659  0.582980  1
  Fe  Fe230  1  0.142040  0.833531  0.593976  1
  Fe  Fe231  1  0.416538  0.642439  0.603947  1
  Fe  Fe232  1  0.532100  0.857022  0.582868  1
  Fe  Fe233  1  0.475649  0.999490  0.593411  1
  Fe  Fe234  1  0.807664  0.666270  0.593182  1
  Fe  Fe235  1  0.916798  0.392368  0.604509  1
  Fe  Fe236  1  0.582499  0.225929  0.603587  1
  Fe  Fe237  1  0.700603  0.439838  0.582595  1
  Fe  Fe238  1  0.916329  0.892588  0.604087  1
  Fe  Fe239  1  0.033357  0.107228  0.582449  1
  Fe  Fe240  1  0.975122  0.249539  0.593417  1
  Fe  Fe241  1  0.356395  0.087872  0.557978  1
  Fe  Fe242  1  0.366582  0.274104  0.582733  1
  Fe  Fe243  1  0.308317  0.416351  0.593486  1
  Fe  Fe244  1  0.582396  0.725960  0.603958  1
  Fe  Fe245  1  0.699253  0.939720  0.582376  1
  Fe  Fe246  1  0.642155  0.082788  0.592932  1
  Fe  Fe247  1  0.033695  0.607184  0.582783  1
  Fe  Fe248  1  0.975261  0.749712  0.593478  1
  Fe  Fe249  1  0.356522  0.587990  0.558154  1
  Fe  Fe250  1  0.366257  0.774042  0.583086  1
  Fe  Fe251  1  0.307869  0.916827  0.593911  1
  Fe  Fe252  1  0.641560  0.582893  0.593241  1
  Fe  Fe253  1  0.972850  0.449645  0.652747  1
  Fe  Fe254  1  0.640783  0.281466  0.649935  1
  Fe  Fe255  1  0.759640  0.492733  0.628004  1
  Fe  Fe256  1  0.970546  0.948407  0.651895  1
  Fe  Fe257  1  0.096554  0.160177  0.627793  1
  Fe  Fe258  1  0.034892  0.304226  0.639135  1
  Fe  Fe259  1  0.417428  0.142512  0.603503  1
  Fe  Fe260  1  0.427296  0.326757  0.628633  1
  Fe  Fe261  1  0.369200  0.471289  0.638818  1
  Fe  Fe262  1  0.641190  0.779990  0.650311  1
  Fe  Fe263  1  0.758818  0.992335  0.627485  1
  Fe  Fe264  1  0.701514  0.137558  0.638309  1
  Fe  Fe265  1  0.095253  0.659819  0.628448  1
  Fe  Fe266  1  0.033446  0.805166  0.639117  1
  Fe  Fe267  1  0.309962  0.613682  0.650254  1
  Fe  Fe268  1  0.425787  0.826910  0.629119  1
  Fe  Fe269  1  0.366572  0.972984  0.639075  1
  Fe  Fe270  1  0.700792  0.637788  0.638727  1
  Fe  Fe271  1  0.809515  0.361420  0.650089  1
  Fe  Fe272  1  0.478591  0.196852  0.650015  1
  Fe  Fe273  1  0.595517  0.409459  0.628490  1
  Fe  Fe274  1  0.806815  0.862437  0.649969  1
  Fe  Fe275  1  0.924669  0.076914  0.627077  1
  Fe  Fe276  1  0.869091  0.218126  0.639503  1
  Fe  Fe277  1  0.249591  0.059258  0.603812  1
  Fe  Fe278  1  0.262877  0.243322  0.628458  1
  Fe  Fe279  1  0.199549  0.388777  0.639249  1
  Fe  Fe280  1  0.475840  0.696484  0.650330  1
  Fe  Fe281  1  0.592901  0.909489  0.628592  1
  Fe  Fe282  1  0.536212  0.054761  0.638549  1
  Fe  Fe283  1  0.927925  0.576640  0.627986  1
  Fe  Fe284  1  0.867183  0.721012  0.638720  1
  Fe  Fe285  1  0.250465  0.558954  0.603727  1
  Fe  Fe286  1  0.260889  0.743315  0.628877  1
  Fe  Fe287  1  0.198054  0.890190  0.639618  1
  Fe  Fe288  1  0.534833  0.554662  0.638887  1
  Fe  Fe289  1  0.774047  0.410350  0.697536  1
  Fe  Fe290  1  0.440608  0.242373  0.697631  1
  Fe  Fe291  1  0.557997  0.455365  0.675727  1
  Fe  Fe292  1  0.771286  0.910733  0.697552  1
  Fe  Fe293  1  0.919727  0.104608  0.677021  1
  Fe  Fe294  1  0.833328  0.262537  0.688389  1
  Fe  Fe295  1  0.313542  0.115101  0.649484  1
  Fe  Fe296  1  0.225224  0.288434  0.675737  1
  Fe  Fe297  1  0.160806  0.431228  0.688945  1
  Fe  Fe298  1  0.435480  0.744158  0.697749  1
  Fe  Fe299  1  0.555895  0.956677  0.675733  1
  Fe  Fe300  1  0.500420  0.097417  0.688019  1
  Fe  Fe301  1  0.890106  0.620840  0.675478  1
  Fe  Fe302  1  0.829071  0.763425  0.688213  1
  Fe  Fe303  1  0.100345  0.574891  0.697696  1
  Fe  Fe304  1  0.221776  0.790060  0.675974  1
  Fe  Fe305  1  0.152730  0.934366  0.689177  1
  Fe  Fe306  1  0.497678  0.597161  0.688372  1
  Fe  Fe307  1  0.605760  0.326449  0.697741  1
  Fe  Fe308  1  0.270479  0.159073  0.697539  1
  Fe  Fe309  1  0.389859  0.372683  0.675954  1
  Fe  Fe310  1  0.601814  0.827861  0.697718  1
  Fe  Fe311  1  0.729373  0.037621  0.675183  1
  Fe  Fe312  1  0.673992  0.178011  0.687579  1
  Fe  Fe313  1  0.140905  0.035126  0.651686  1
  Fe  Fe314  1  0.059102  0.202596  0.675477  1
  Fe  Fe315  1  -0.000093  0.343820  0.688792  1
  Fe  Fe316  1  0.268581  0.659892  0.697865  1
  Fe  Fe317  1  0.385551  0.874889  0.676248  1
  Fe  Fe318  1  0.326028  0.016139  0.688802  1
  Fe  Fe319  1  0.726282  0.538165  0.675737  1
  Fe  Fe320  1  0.663467  0.680541  0.688274  1
  Fe  Fe321  1  0.145325  0.531168  0.649680  1
  Fe  Fe322  1  0.055988  0.704758  0.675654  1
  Fe  Fe323  1  -0.003789  0.844790  0.688801  1
  Fe  Fe324  1  0.330250  0.514135  0.688280  1
