# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29711414
_cell_length_b   17.99136897
_cell_length_c   45.80367228
_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   8353.98386428
_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  0.036057  0.720186  0.280954  1
  Fe  Fe2  1  0.553257  0.515350  0.329659  1
  Fe  Fe3  1  0.650006  0.710894  0.296872  1
  Fe  Fe4  1  0.040383  0.222679  0.281055  1
  Fe  Fe5  1  0.987245  0.373590  0.296861  1
  Fe  Fe6  1  0.936986  0.526376  0.313623  1
  Fe  Fe7  1  0.377357  0.391102  0.282034  1
  Fe  Fe8  1  0.323419  0.539325  0.297247  1
  Fe  Fe9  1  0.267548  0.692901  0.313086  1
  Fe  Fe10  1  0.705498  0.055515  0.280982  1
  Fe  Fe11  1  0.651919  0.207916  0.296647  1
  Fe  Fe12  1  0.599640  0.362237  0.312883  1
  Fe  Fe13  1  0.984998  0.874029  0.296645  1
  Fe  Fe14  1  0.933420  0.027088  0.313112  1
  Fe  Fe15  1  0.371205  0.888361  0.280990  1
  Fe  Fe16  1  0.318348  0.040906  0.296675  1
  Fe  Fe17  1  0.267152  0.193794  0.313194  1
  Fe  Fe18  1  0.599840  0.860524  0.313211  1
  Fe  Fe19  1  0.865871  0.636594  0.281681  1
  Fe  Fe20  1  0.386800  0.433030  0.331882  1
  Fe  Fe21  1  0.487852  0.625399  0.297139  1
  Fe  Fe22  1  0.872600  0.139143  0.281005  1
  Fe  Fe23  1  0.819132  0.290946  0.296792  1
  Fe  Fe24  1  0.768641  0.445035  0.312865  1
  Fe  Fe25  1  0.209216  0.306359  0.281095  1
  Fe  Fe26  1  0.153824  0.457181  0.296891  1
  Fe  Fe27  1  0.101779  0.609623  0.313019  1
  Fe  Fe28  1  0.538372  0.971988  0.280987  1
  Fe  Fe29  1  0.485278  0.124318  0.296700  1
  Fe  Fe30  1  0.434124  0.277154  0.313369  1
  Fe  Fe31  1  0.818742  0.790908  0.296713  1
  Fe  Fe32  1  0.766777  0.943678  0.313128  1
  Fe  Fe33  1  0.204055  0.804337  0.281007  1
  Fe  Fe34  1  0.151514  0.957481  0.296645  1
  Fe  Fe35  1  0.100212  0.110450  0.313149  1
  Fe  Fe36  1  0.432255  0.777223  0.313341  1
  Fe  Fe37  1  0.889049  0.683720  0.330549  1
  Fe  Fe38  1  0.412542  0.480814  0.380774  1
  Fe  Fe39  1  0.507747  0.671041  0.346962  1
  Fe  Fe40  1  0.889263  0.184337  0.330576  1
  Fe  Fe41  1  0.840337  0.338355  0.346724  1
  Fe  Fe42  1  0.792403  0.492426  0.363139  1
  Fe  Fe43  1  0.222498  0.350400  0.330794  1
  Fe  Fe44  1  0.173748  0.504567  0.347132  1
  Fe  Fe45  1  0.125979  0.658713  0.363275  1
  Fe  Fe46  1  0.555834  0.017610  0.330547  1
  Fe  Fe47  1  0.507575  0.171084  0.346912  1
  Fe  Fe48  1  0.459978  0.324974  0.363637  1
  Fe  Fe49  1  0.840725  0.837651  0.346834  1
  Fe  Fe50  1  0.792644  0.992283  0.363275  1
  Fe  Fe51  1  0.221863  0.850797  0.330515  1
  Fe  Fe52  1  0.173776  0.004422  0.346830  1
  Fe  Fe53  1  0.126055  0.158785  0.363366  1
  Fe  Fe54  1  0.459293  0.825598  0.363353  1
  Fe  Fe55  1  0.721077  0.599430  0.328859  1
  Fe  Fe56  1  0.245729  0.397257  0.380675  1
  Fe  Fe57  1  0.340950  0.587768  0.347108  1
  Fe  Fe58  1  0.722555  0.101069  0.330514  1
  Fe  Fe59  1  0.673864  0.255070  0.346696  1
  Fe  Fe60  1  0.626120  0.408879  0.363377  1
  Fe  Fe61  1  0.056134  0.267380  0.330700  1
  Fe  Fe62  1  0.007663  0.420787  0.347060  1
  Fe  Fe63  1  0.959116  0.575544  0.363370  1
  Fe  Fe64  1  0.388845  0.934240  0.330542  1
  Fe  Fe65  1  0.340640  0.087754  0.346866  1
  Fe  Fe66  1  0.292882  0.241977  0.363455  1
  Fe  Fe67  1  0.674025  0.754437  0.346912  1
  Fe  Fe68  1  0.626070  0.908915  0.363315  1
  Fe  Fe69  1  0.055881  0.767018  0.330399  1
  Fe  Fe70  1  0.007062  0.921065  0.346810  1
  Fe  Fe71  1  0.959274  0.075589  0.363290  1
  Fe  Fe72  1  0.292672  0.742069  0.363274  1
  Fe  Fe73  1  0.745211  0.646721  0.379753  1
  Fe  Fe74  1  0.269345  0.444774  0.430507  1
  Fe  Fe75  1  0.364707  0.635243  0.396970  1
  Fe  Fe76  1  0.745724  0.147671  0.380352  1
  Fe  Fe77  1  0.697734  0.301947  0.396917  1
  Fe  Fe78  1  0.649957  0.456577  0.413522  1
  Fe  Fe79  1  0.079132  0.313979  0.380544  1
  Fe  Fe80  1  0.030955  0.468670  0.396988  1
  Fe  Fe81  1  0.983248  0.623077  0.413505  1
  Fe  Fe82  1  0.412409  0.980743  0.380404  1
  Fe  Fe83  1  0.364434  0.135130  0.396956  1
  Fe  Fe84  1  0.316840  0.289621  0.413664  1
  Fe  Fe85  1  0.697713  0.801911  0.396860  1
  Fe  Fe86  1  0.650105  0.956413  0.413518  1
  Fe  Fe87  1  0.078940  0.813916  0.380311  1
  Fe  Fe88  1  0.030938  0.968577  0.396848  1
  Fe  Fe89  1  0.983294  0.123170  0.413491  1
  Fe  Fe90  1  0.316792  0.789665  0.413480  1
  Fe  Fe91  1  0.578954  0.563555  0.379872  1
  Fe  Fe92  1  0.102621  0.361436  0.430440  1
  Fe  Fe93  1  0.197667  0.552038  0.397046  1
  Fe  Fe94  1  0.579194  0.064099  0.380428  1
  Fe  Fe95  1  0.531261  0.218378  0.397023  1
  Fe  Fe96  1  0.483524  0.373025  0.413702  1
  Fe  Fe97  1  0.912285  0.231008  0.380372  1
  Fe  Fe98  1  0.864216  0.385422  0.396870  1
  Fe  Fe99  1  0.816504  0.539842  0.413405  1
  Fe  Fe100  1  0.245610  0.897363  0.380368  1
  Fe  Fe101  1  0.197652  0.051863  0.396894  1
  Fe  Fe102  1  0.150061  0.206361  0.413580  1
  Fe  Fe103  1  0.531308  0.718520  0.396865  1
  Fe  Fe104  1  0.483417  0.873068  0.413520  1
  Fe  Fe105  1  0.912154  0.730532  0.380354  1
  Fe  Fe106  1  0.864351  0.885241  0.396849  1
  Fe  Fe107  1  0.816688  0.039828  0.413484  1
  Fe  Fe108  1  0.150068  0.706355  0.413486  1
  Fe  Fe109  1  0.602578  0.611184  0.430134  1
  Fe  Fe110  1  0.126325  0.408857  0.480436  1
  Fe  Fe111  1  0.221561  0.599385  0.447044  1
  Fe  Fe112  1  0.602747  0.111297  0.430409  1
  Fe  Fe113  1  0.554961  0.265930  0.447069  1
  Fe  Fe114  1  0.507265  0.420656  0.463735  1
  Fe  Fe115  1  0.935899  0.278147  0.430362  1
  Fe  Fe116  1  0.888082  0.432775  0.446963  1
  Fe  Fe117  1  0.840435  0.587320  0.463560  1
  Fe  Fe118  1  0.269280  0.944619  0.430314  1
  Fe  Fe119  1  0.221525  0.099242  0.446970  1
  Fe  Fe120  1  0.173865  0.253959  0.463662  1
  Fe  Fe121  1  0.555018  0.765888  0.446927  1
  Fe  Fe122  1  0.507309  0.920509  0.463615  1
  Fe  Fe123  1  0.935873  0.777936  0.430287  1
  Fe  Fe124  1  0.888208  0.932599  0.446916  1
  Fe  Fe125  1  0.840551  0.087261  0.463612  1
  Fe  Fe126  1  0.173920  0.753873  0.463590  1
  Fe  Fe127  1  0.436049  0.528129  0.430490  1
  Fe  Fe128  1  0.959615  0.325537  0.480391  1
  Fe  Fe129  1  0.054812  0.516064  0.447019  1
  Fe  Fe130  1  0.436019  0.027961  0.430371  1
  Fe  Fe131  1  0.388272  0.182550  0.447041  1
  Fe  Fe132  1  0.340593  0.337286  0.463726  1
  Fe  Fe133  1  0.769323  0.194746  0.430370  1
  Fe  Fe134  1  0.721497  0.349402  0.446996  1
  Fe  Fe135  1  0.673828  0.504037  0.463632  1
  Fe  Fe136  1  0.102600  0.861265  0.430272  1
  Fe  Fe137  1  0.054814  0.015945  0.446913  1
  Fe  Fe138  1  0.007156  0.170639  0.463607  1
  Fe  Fe139  1  0.388379  0.682620  0.446990  1
  Fe  Fe140  1  0.340642  0.837158  0.463585  1
  Fe  Fe141  1  0.769102  0.694448  0.430086  1
  Fe  Fe142  1  0.721583  0.849239  0.446926  1
  Fe  Fe143  1  0.673963  0.003866  0.463631  1
  Fe  Fe144  1  0.007158  0.670596  0.463595  1
  Fe  Fe145  1  0.459748  0.575465  0.480456  1
  Fe  Fe146  1  0.983374  0.373010  0.530453  1
  Fe  Fe147  1  0.078646  0.563491  0.497067  1
  Fe  Fe148  1  0.459761  0.075332  0.480401  1
  Fe  Fe149  1  0.412054  0.230070  0.497099  1
  Fe  Fe150  1  0.364355  0.384775  0.513775  1
  Fe  Fe151  1  0.793007  0.242152  0.480408  1
  Fe  Fe152  1  0.745308  0.396833  0.497075  1
  Fe  Fe153  1  0.697637  0.551434  0.513718  1
  Fe  Fe154  1  0.126346  0.908616  0.480286  1
  Fe  Fe155  1  0.078635  0.063356  0.496964  1
  Fe  Fe156  1  0.030910  0.218124  0.513659  1
  Fe  Fe157  1  0.412145  0.730014  0.497052  1
  Fe  Fe158  1  0.364466  0.884568  0.513644  1
  Fe  Fe159  1  0.792975  0.741949  0.480265  1
  Fe  Fe160  1  0.745426  0.896629  0.497003  1
  Fe  Fe161  1  0.697745  0.051327  0.513701  1
  Fe  Fe162  1  0.030994  0.718018  0.513668  1
  Fe  Fe163  1  0.293052  0.492170  0.480483  1
  Fe  Fe164  1  0.816765  0.289620  0.530485  1
  Fe  Fe165  1  0.911925  0.480192  0.497042  1
  Fe  Fe166  1  0.293043  0.991951  0.480317  1
  Fe  Fe167  1  0.245329  0.146722  0.497017  1
  Fe  Fe168  1  0.197614  0.301468  0.513705  1
  Fe  Fe169  1  0.626424  0.158726  0.480437  1
  Fe  Fe170  1  0.578718  0.313439  0.497122  1
  Fe  Fe171  1  0.531029  0.468098  0.513782  1
  Fe  Fe172  1  0.959669  0.825317  0.480320  1
  Fe  Fe173  1  0.912028  0.979988  0.496984  1
  Fe  Fe174  1  0.864314  0.134728  0.513681  1
  Fe  Fe175  1  0.245399  0.646766  0.497085  1
  Fe  Fe176  1  0.197728  0.801288  0.513657  1
  Fe  Fe177  1  0.626359  0.658664  0.480301  1
  Fe  Fe178  1  0.578812  0.813288  0.497011  1
  Fe  Fe179  1  0.531148  0.967927  0.513677  1
  Fe  Fe180  1  0.864274  0.634736  0.513665  1
  Fe  Fe181  1  0.316856  0.539585  0.530535  1
  Fe  Fe182  1  0.840559  0.337161  0.580617  1
  Fe  Fe183  1  0.935753  0.527617  0.547124  1
  Fe  Fe184  1  0.316817  0.039350  0.530307  1
  Fe  Fe185  1  0.269101  0.194238  0.547055  1
  Fe  Fe186  1  0.221301  0.348911  0.563718  1
  Fe  Fe187  1  0.650173  0.206219  0.530510  1
  Fe  Fe188  1  0.602523  0.360883  0.547204  1
  Fe  Fe189  1  0.554775  0.515411  0.563828  1
  Fe  Fe190  1  0.983471  0.872734  0.530385  1
  Fe  Fe191  1  0.935826  0.027428  0.547040  1
  Fe  Fe192  1  0.888009  0.182153  0.563720  1
  Fe  Fe193  1  0.269254  0.694162  0.547152  1
  Fe  Fe194  1  0.221488  0.848661  0.563683  1
  Fe  Fe195  1  0.650182  0.706120  0.530439  1
  Fe  Fe196  1  0.602665  0.860709  0.547093  1
  Fe  Fe197  1  0.554970  0.015327  0.563707  1
  Fe  Fe198  1  0.888027  0.682106  0.563725  1
  Fe  Fe199  1  0.150098  0.456324  0.530484  1
  Fe  Fe200  1  0.673982  0.253763  0.580650  1
  Fe  Fe201  1  0.769125  0.444253  0.547165  1
  Fe  Fe202  1  0.150106  0.955984  0.530286  1
  Fe  Fe203  1  0.102401  0.110834  0.546984  1
  Fe  Fe204  1  0.054561  0.265587  0.563667  1
  Fe  Fe205  1  0.483534  0.122815  0.530460  1
  Fe  Fe206  1  0.435859  0.277555  0.547175  1
  Fe  Fe207  1  0.388106  0.432127  0.563820  1
  Fe  Fe208  1  0.816825  0.789415  0.530394  1
  Fe  Fe209  1  0.769273  0.944061  0.547076  1
  Fe  Fe210  1  0.721477  0.098758  0.563748  1
  Fe  Fe211  1  0.102493  0.610906  0.547135  1
  Fe  Fe212  1  0.054757  0.765401  0.563707  1
  Fe  Fe213  1  0.483547  0.622858  0.530519  1
  Fe  Fe214  1  0.435971  0.777429  0.547131  1
  Fe  Fe215  1  0.388282  0.931939  0.563656  1
  Fe  Fe216  1  0.721387  0.598757  0.563779  1
  Fe  Fe217  1  0.173949  0.503838  0.580584  1
  Fe  Fe218  1  0.697831  0.301145  0.630965  1
  Fe  Fe219  1  0.792991  0.491573  0.597284  1
  Fe  Fe220  1  0.173817  0.003361  0.580206  1
  Fe  Fe221  1  0.126128  0.158366  0.596985  1
  Fe  Fe222  1  0.078011  0.313047  0.613592  1
  Fe  Fe223  1  0.507361  0.170386  0.580585  1
  Fe  Fe224  1  0.459752  0.324909  0.597310  1
  Fe  Fe225  1  0.411761  0.479324  0.613814  1
  Fe  Fe226  1  0.840698  0.836941  0.580524  1
  Fe  Fe227  1  0.793186  0.991485  0.597157  1
  Fe  Fe228  1  0.745038  0.146167  0.613751  1
  Fe  Fe229  1  0.126349  0.658363  0.597207  1
  Fe  Fe230  1  0.078380  0.812757  0.613672  1
  Fe  Fe231  1  0.507413  0.670354  0.580636  1
  Fe  Fe232  1  0.459861  0.824883  0.597224  1
  Fe  Fe233  1  0.412087  0.979306  0.613597  1
  Fe  Fe234  1  0.744977  0.646047  0.613758  1
  Fe  Fe235  1  0.007165  0.420574  0.580556  1
  Fe  Fe236  1  0.531329  0.217916  0.630942  1
  Fe  Fe237  1  0.626407  0.408175  0.597332  1
  Fe  Fe238  1  0.007275  0.920228  0.580477  1
  Fe  Fe239  1  0.959648  0.074866  0.597108  1
  Fe  Fe240  1  0.911493  0.229566  0.613698  1
  Fe  Fe241  1  0.340580  0.086775  0.580242  1
  Fe  Fe242  1  0.292865  0.241772  0.597102  1
  Fe  Fe243  1  0.244887  0.396210  0.613671  1
  Fe  Fe244  1  0.674047  0.753653  0.580587  1
  Fe  Fe245  1  0.626606  0.908134  0.597176  1
  Fe  Fe246  1  0.578761  0.062703  0.613691  1
  Fe  Fe247  1  0.959597  0.575030  0.597213  1
  Fe  Fe248  1  0.911614  0.729441  0.613706  1
  Fe  Fe249  1  0.340742  0.587060  0.580648  1
  Fe  Fe250  1  0.293160  0.741585  0.597237  1
  Fe  Fe251  1  0.245116  0.896057  0.613633  1
  Fe  Fe252  1  0.578370  0.562667  0.613798  1
  Fe  Fe253  1  0.031090  0.468234  0.630764  1
  Fe  Fe254  1  0.554886  0.265345  0.681825  1
  Fe  Fe255  1  0.650206  0.455604  0.647420  1
  Fe  Fe256  1  0.031199  0.967758  0.630673  1
  Fe  Fe257  1  0.983446  0.122639  0.647176  1
  Fe  Fe258  1  0.935074  0.275846  0.663695  1
  Fe  Fe259  1  0.364471  0.134090  0.630073  1
  Fe  Fe260  1  0.316817  0.289277  0.647188  1
  Fe  Fe261  1  0.267929  0.443373  0.663401  1
  Fe  Fe262  1  0.698070  0.801324  0.630826  1
  Fe  Fe263  1  0.650484  0.955808  0.647227  1
  Fe  Fe264  1  0.602184  0.109435  0.663708  1
  Fe  Fe265  1  0.983403  0.622583  0.647289  1
  Fe  Fe266  1  0.934949  0.776150  0.663591  1
  Fe  Fe267  1  0.364834  0.634673  0.630861  1
  Fe  Fe268  1  0.317066  0.789280  0.647285  1
  Fe  Fe269  1  0.268702  0.942890  0.663556  1
  Fe  Fe270  1  0.601690  0.609379  0.663642  1
  Fe  Fe271  1  0.864549  0.384583  0.630903  1
  Fe  Fe272  1  0.387961  0.181089  0.679793  1
  Fe  Fe273  1  0.483804  0.372120  0.647504  1
  Fe  Fe274  1  0.864727  0.884536  0.630741  1
  Fe  Fe275  1  0.817058  0.039151  0.647204  1
  Fe  Fe276  1  0.768259  0.192795  0.663748  1
  Fe  Fe277  1  0.197505  0.050542  0.629946  1
  Fe  Fe278  1  0.149690  0.206364  0.646954  1
  Fe  Fe279  1  0.101086  0.359930  0.663420  1
  Fe  Fe280  1  0.531474  0.718011  0.630852  1
  Fe  Fe281  1  0.483706  0.872638  0.647301  1
  Fe  Fe282  1  0.435816  0.026081  0.663566  1
  Fe  Fe283  1  0.816806  0.539042  0.647369  1
  Fe  Fe284  1  0.768255  0.692783  0.663619  1
  Fe  Fe285  1  0.197897  0.551598  0.630750  1
  Fe  Fe286  1  0.150201  0.705982  0.647266  1
  Fe  Fe287  1  0.102028  0.859416  0.663556  1
  Fe  Fe288  1  0.435202  0.525964  0.663681  1
  Fe  Fe289  1  0.890352  0.432867  0.681157  1
  Fe  Fe290  1  0.405501  0.226262  0.728937  1
  Fe  Fe291  1  0.505887  0.419178  0.697743  1
  Fe  Fe292  1  0.891204  0.933126  0.680851  1
  Fe  Fe293  1  0.841503  0.085727  0.697353  1
  Fe  Fe294  1  0.786744  0.238005  0.713328  1
  Fe  Fe295  1  0.223150  0.098810  0.678817  1
  Fe  Fe296  1  0.174610  0.254005  0.697184  1
  Fe  Fe297  1  0.119006  0.405002  0.713268  1
  Fe  Fe298  1  0.557262  0.766825  0.681017  1
  Fe  Fe299  1  0.504750  0.920173  0.697578  1
  Fe  Fe300  1  0.454884  0.073328  0.713510  1
  Fe  Fe301  1  0.839042  0.586157  0.697512  1
  Fe  Fe302  1  0.785805  0.738557  0.713155  1
  Fe  Fe303  1  0.223939  0.600127  0.680921  1
  Fe  Fe304  1  0.172710  0.752941  0.697459  1
  Fe  Fe305  1  0.119907  0.905678  0.713128  1
  Fe  Fe306  1  0.452247  0.571793  0.713199  1
  Fe  Fe307  1  0.723345  0.349271  0.681137  1
  Fe  Fe308  1  0.235168  0.141807  0.728676  1
  Fe  Fe309  1  0.338029  0.337781  0.697085  1
  Fe  Fe310  1  0.723696  0.850174  0.681019  1
  Fe  Fe311  1  0.673714  0.002374  0.697406  1
  Fe  Fe312  1  0.623280  0.153578  0.713610  1
  Fe  Fe313  1  0.057619  0.016445  0.680788  1
  Fe  Fe314  1  0.009236  0.169041  0.697766  1
  Fe  Fe315  1  0.954184  0.320654  0.713300  1
  Fe  Fe316  1  0.390766  0.683410  0.680998  1
  Fe  Fe317  1  0.339136  0.836606  0.697483  1
  Fe  Fe318  1  0.283771  0.992284  0.713270  1
  Fe  Fe319  1  0.672367  0.502712  0.697550  1
  Fe  Fe320  1  0.618961  0.655166  0.713180  1
  Fe  Fe321  1  0.057003  0.516640  0.680989  1
  Fe  Fe322  1  0.005849  0.669556  0.697463  1
  Fe  Fe323  1  0.952852  0.821957  0.713138  1
  Fe  Fe324  1  0.285244  0.488713  0.713120  1
