# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29704181
_cell_length_b   17.98402281
_cell_length_c   45.81976593
_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   8353.44819824
_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  0.910376  0.688356  0.320997  1
  Fe  Fe2  1  0.575656  0.521224  0.321380  1
  Fe  Fe3  1  0.679374  0.716463  0.288947  1
  Fe  Fe4  1  0.909428  0.188220  0.321321  1
  Fe  Fe5  1  0.009886  0.384091  0.288781  1
  Fe  Fe6  1  0.962197  0.534369  0.304606  1
  Fe  Fe7  1  0.243047  0.355335  0.323510  1
  Fe  Fe8  1  0.347529  0.548277  0.289096  1
  Fe  Fe9  1  0.295216  0.699684  0.305136  1
  Fe  Fe10  1  0.576517  0.022627  0.323443  1
  Fe  Fe11  1  0.678264  0.216057  0.289116  1
  Fe  Fe12  1  0.627128  0.367648  0.304783  1
  Fe  Fe13  1  0.008684  0.884594  0.288618  1
  Fe  Fe14  1  0.959449  0.035071  0.304803  1
  Fe  Fe15  1  0.397198  0.894683  0.272609  1
  Fe  Fe16  1  0.344842  0.046993  0.288743  1
  Fe  Fe17  1  0.296330  0.199127  0.305225  1
  Fe  Fe18  1  0.625333  0.866664  0.304943  1
  Fe  Fe19  1  0.743433  0.604535  0.321111  1
  Fe  Fe20  1  0.409805  0.437364  0.321372  1
  Fe  Fe21  1  0.513899  0.632327  0.288917  1
  Fe  Fe22  1  0.742686  0.104880  0.321321  1
  Fe  Fe23  1  0.847465  0.298666  0.288865  1
  Fe  Fe24  1  0.792338  0.452048  0.304932  1
  Fe  Fe25  1  0.228021  0.311653  0.274156  1
  Fe  Fe26  1  0.184259  0.461647  0.288891  1
  Fe  Fe27  1  0.127806  0.617907  0.304483  1
  Fe  Fe28  1  0.566361  0.979920  0.273525  1
  Fe  Fe29  1  0.515323  0.128989  0.288810  1
  Fe  Fe30  1  0.457013  0.285337  0.304408  1
  Fe  Fe31  1  0.846159  0.799826  0.288693  1
  Fe  Fe32  1  0.789077  0.952591  0.304628  1
  Fe  Fe33  1  0.225461  0.810726  0.273195  1
  Fe  Fe34  1  0.178397  0.964019  0.288470  1
  Fe  Fe35  1  0.126437  0.118503  0.304627  1
  Fe  Fe36  1  0.458495  0.783565  0.304815  1
  Fe  Fe37  1  0.769170  0.652878  0.371392  1
  Fe  Fe38  1  0.435819  0.486215  0.371535  1
  Fe  Fe39  1  0.532188  0.677691  0.338718  1
  Fe  Fe40  1  0.769093  0.153357  0.371493  1
  Fe  Fe41  1  0.865313  0.344662  0.338488  1
  Fe  Fe42  1  0.816459  0.498678  0.354950  1
  Fe  Fe43  1  0.102023  0.319675  0.371380  1
  Fe  Fe44  1  0.198190  0.511406  0.338518  1
  Fe  Fe45  1  0.149574  0.665571  0.354657  1
  Fe  Fe46  1  0.436114  0.986748  0.372186  1
  Fe  Fe47  1  0.531301  0.178351  0.338559  1
  Fe  Fe48  1  0.483146  0.331576  0.355052  1
  Fe  Fe49  1  0.865215  0.844932  0.338364  1
  Fe  Fe50  1  0.816528  0.998641  0.355044  1
  Fe  Fe51  1  0.246073  0.856935  0.322253  1
  Fe  Fe52  1  0.197836  0.011411  0.338407  1
  Fe  Fe53  1  0.149226  0.165463  0.354847  1
  Fe  Fe54  1  0.483475  0.831641  0.355031  1
  Fe  Fe55  1  0.602328  0.569581  0.371503  1
  Fe  Fe56  1  0.269033  0.403754  0.372234  1
  Fe  Fe57  1  0.365136  0.594235  0.338810  1
  Fe  Fe58  1  0.602709  0.070654  0.372283  1
  Fe  Fe59  1  0.697937  0.261615  0.338628  1
  Fe  Fe60  1  0.650040  0.414994  0.354948  1
  Fe  Fe61  1  0.078196  0.271655  0.320379  1
  Fe  Fe62  1  0.030910  0.428322  0.338598  1
  Fe  Fe63  1  0.983295  0.582009  0.354753  1
  Fe  Fe64  1  0.412753  0.939710  0.322291  1
  Fe  Fe65  1  0.364417  0.094268  0.338866  1
  Fe  Fe66  1  0.316778  0.247829  0.355192  1
  Fe  Fe67  1  0.698911  0.761054  0.338702  1
  Fe  Fe68  1  0.650603  0.914615  0.355189  1
  Fe  Fe69  1  0.078590  0.772508  0.320315  1
  Fe  Fe70  1  0.031180  0.928231  0.338430  1
  Fe  Fe71  1  0.983126  0.081949  0.354919  1
  Fe  Fe72  1  0.316600  0.748519  0.354912  1
  Fe  Fe73  1  0.626278  0.617232  0.421678  1
  Fe  Fe74  1  0.292880  0.450985  0.421929  1
  Fe  Fe75  1  0.388494  0.641578  0.388509  1
  Fe  Fe76  1  0.626434  0.117636  0.422053  1
  Fe  Fe77  1  0.721813  0.308238  0.388539  1
  Fe  Fe78  1  0.673853  0.462676  0.405036  1
  Fe  Fe79  1  0.959456  0.284116  0.421667  1
  Fe  Fe80  1  0.054724  0.475147  0.388488  1
  Fe  Fe81  1  0.007071  0.629513  0.404877  1
  Fe  Fe82  1  0.292920  0.950857  0.421877  1
  Fe  Fe83  1  0.388193  0.141502  0.388729  1
  Fe  Fe84  1  0.340465  0.295962  0.405162  1
  Fe  Fe85  1  0.722199  0.807939  0.388568  1
  Fe  Fe86  1  0.674077  0.962640  0.405201  1
  Fe  Fe87  1  0.102251  0.819815  0.371206  1
  Fe  Fe88  1  0.054763  0.974977  0.388445  1
  Fe  Fe89  1  0.006906  0.129599  0.405002  1
  Fe  Fe90  1  0.340554  0.795962  0.405013  1
  Fe  Fe91  1  0.459614  0.533999  0.421679  1
  Fe  Fe92  1  0.126089  0.367439  0.421675  1
  Fe  Fe93  1  0.221678  0.558404  0.388433  1
  Fe  Fe94  1  0.459766  0.034179  0.422026  1
  Fe  Fe95  1  0.555171  0.224826  0.388629  1
  Fe  Fe96  1  0.507155  0.379364  0.405121  1
  Fe  Fe97  1  0.935550  0.236631  0.371383  1
  Fe  Fe98  1  0.888408  0.391600  0.388463  1
  Fe  Fe99  1  0.840414  0.546116  0.405018  1
  Fe  Fe100  1  0.269125  0.903696  0.371956  1
  Fe  Fe101  1  0.221307  0.058347  0.388496  1
  Fe  Fe102  1  0.173526  0.212820  0.405035  1
  Fe  Fe103  1  0.555367  0.724745  0.388545  1
  Fe  Fe104  1  0.507441  0.879161  0.405173  1
  Fe  Fe105  1  0.935734  0.736535  0.371199  1
  Fe  Fe106  1  0.888567  0.891451  0.388435  1
  Fe  Fe107  1  0.840419  0.046246  0.405104  1
  Fe  Fe108  1  0.173720  0.712781  0.404862  1
  Fe  Fe109  1  0.483414  0.581450  0.471765  1
  Fe  Fe110  1  0.149952  0.414959  0.471814  1
  Fe  Fe111  1  0.245368  0.605623  0.438429  1
  Fe  Fe112  1  0.483448  0.081601  0.471954  1
  Fe  Fe113  1  0.578774  0.272280  0.438596  1
  Fe  Fe114  1  0.530995  0.426864  0.455163  1
  Fe  Fe115  1  0.816715  0.248312  0.471862  1
  Fe  Fe116  1  0.912057  0.438946  0.438485  1
  Fe  Fe117  1  0.864343  0.593460  0.455108  1
  Fe  Fe118  1  0.149979  0.914787  0.471694  1
  Fe  Fe119  1  0.245185  0.105652  0.438524  1
  Fe  Fe120  1  0.197472  0.260290  0.455134  1
  Fe  Fe121  1  0.578958  0.772042  0.438528  1
  Fe  Fe122  1  0.531158  0.926713  0.455207  1
  Fe  Fe123  1  0.959597  0.783868  0.421546  1
  Fe  Fe124  1  0.912103  0.938844  0.438451  1
  Fe  Fe125  1  0.864293  0.093605  0.455172  1
  Fe  Fe126  1  0.197622  0.760098  0.455003  1
  Fe  Fe127  1  0.316678  0.498285  0.471851  1
  Fe  Fe128  1  0.983312  0.331639  0.471822  1
  Fe  Fe129  1  0.078578  0.522376  0.438461  1
  Fe  Fe130  1  0.316694  0.998233  0.471847  1
  Fe  Fe131  1  0.411964  0.188968  0.438637  1
  Fe  Fe132  1  0.364269  0.343545  0.455183  1
  Fe  Fe133  1  0.792935  0.200813  0.421735  1
  Fe  Fe134  1  0.745424  0.355616  0.438532  1
  Fe  Fe135  1  0.697708  0.510125  0.455124  1
  Fe  Fe136  1  0.126164  0.867283  0.421565  1
  Fe  Fe137  1  0.078528  0.022315  0.438451  1
  Fe  Fe138  1  0.030840  0.176970  0.455116  1
  Fe  Fe139  1  0.412134  0.688834  0.438468  1
  Fe  Fe140  1  0.364386  0.843386  0.455093  1
  Fe  Fe141  1  0.793033  0.700484  0.421642  1
  Fe  Fe142  1  0.745630  0.855394  0.438528  1
  Fe  Fe143  1  0.697816  0.010116  0.455236  1
  Fe  Fe144  1  0.030979  0.676784  0.455029  1
  Fe  Fe145  1  0.340463  0.545592  0.521830  1
  Fe  Fe146  1  0.007143  0.379112  0.521962  1
  Fe  Fe147  1  0.102441  0.569630  0.488513  1
  Fe  Fe148  1  0.340438  0.045652  0.521830  1
  Fe  Fe149  1  0.435742  0.236394  0.488619  1
  Fe  Fe150  1  0.388052  0.390985  0.505218  1
  Fe  Fe151  1  0.673872  0.212367  0.521962  1
  Fe  Fe152  1  0.769191  0.402998  0.488590  1
  Fe  Fe153  1  0.721558  0.557507  0.505206  1
  Fe  Fe154  1  0.007134  0.878805  0.521767  1
  Fe  Fe155  1  0.102342  0.069688  0.488490  1
  Fe  Fe156  1  0.054649  0.224413  0.505197  1
  Fe  Fe157  1  0.435883  0.736186  0.488489  1
  Fe  Fe158  1  0.388178  0.890852  0.505136  1
  Fe  Fe159  1  0.816822  0.748017  0.471784  1
  Fe  Fe160  1  0.769300  0.902808  0.488561  1
  Fe  Fe161  1  0.721565  0.057576  0.505264  1
  Fe  Fe162  1  0.054791  0.724173  0.505127  1
  Fe  Fe163  1  0.173785  0.462381  0.521931  1
  Fe  Fe164  1  0.840508  0.295782  0.521982  1
  Fe  Fe165  1  0.935835  0.486304  0.488559  1
  Fe  Fe166  1  0.173731  0.962233  0.521734  1
  Fe  Fe167  1  0.268997  0.153070  0.488550  1
  Fe  Fe168  1  0.221306  0.307726  0.505207  1
  Fe  Fe169  1  0.650123  0.164994  0.471971  1
  Fe  Fe170  1  0.602497  0.319703  0.488618  1
  Fe  Fe171  1  0.554828  0.474244  0.505205  1
  Fe  Fe172  1  0.983388  0.831374  0.471698  1
  Fe  Fe173  1  0.935812  0.986241  0.488498  1
  Fe  Fe174  1  0.888095  0.141020  0.505222  1
  Fe  Fe175  1  0.269129  0.652927  0.488468  1
  Fe  Fe176  1  0.221440  0.807516  0.505075  1
  Fe  Fe177  1  0.650139  0.664692  0.471784  1
  Fe  Fe178  1  0.602641  0.819474  0.488551  1
  Fe  Fe179  1  0.554918  0.974195  0.505228  1
  Fe  Fe180  1  0.888213  0.640824  0.505195  1
  Fe  Fe181  1  0.197592  0.509816  0.572072  1
  Fe  Fe182  1  0.864323  0.343308  0.572154  1
  Fe  Fe183  1  0.959691  0.533671  0.538665  1
  Fe  Fe184  1  0.197391  0.009642  0.571703  1
  Fe  Fe185  1  0.292791  0.200516  0.538599  1
  Fe  Fe186  1  0.245071  0.355111  0.555270  1
  Fe  Fe187  1  0.530883  0.176365  0.571909  1
  Fe  Fe188  1  0.626289  0.367129  0.538685  1
  Fe  Fe189  1  0.578681  0.521559  0.555236  1
  Fe  Fe190  1  0.864366  0.842981  0.572061  1
  Fe  Fe191  1  0.959556  0.033691  0.538546  1
  Fe  Fe192  1  0.911877  0.188407  0.555273  1
  Fe  Fe193  1  0.292898  0.700351  0.538505  1
  Fe  Fe194  1  0.245207  0.854982  0.555094  1
  Fe  Fe195  1  0.673950  0.712105  0.521842  1
  Fe  Fe196  1  0.626412  0.866951  0.538603  1
  Fe  Fe197  1  0.578720  0.021631  0.555254  1
  Fe  Fe198  1  0.912078  0.688169  0.555273  1
  Fe  Fe199  1  0.031009  0.426576  0.572145  1
  Fe  Fe200  1  0.697630  0.259719  0.571965  1
  Fe  Fe201  1  0.793043  0.450388  0.538691  1
  Fe  Fe202  1  0.030782  0.926170  0.571749  1
  Fe  Fe203  1  0.126126  0.117139  0.538532  1
  Fe  Fe204  1  0.078386  0.271843  0.555268  1
  Fe  Fe205  1  0.507172  0.129006  0.521928  1
  Fe  Fe206  1  0.459538  0.283821  0.538652  1
  Fe  Fe207  1  0.411794  0.438360  0.555246  1
  Fe  Fe208  1  0.840604  0.795484  0.521905  1
  Fe  Fe209  1  0.793068  0.950248  0.538624  1
  Fe  Fe210  1  0.745361  0.104965  0.555314  1
  Fe  Fe211  1  0.126296  0.616972  0.538579  1
  Fe  Fe212  1  0.078538  0.771595  0.555193  1
  Fe  Fe213  1  0.507203  0.628830  0.521806  1
  Fe  Fe214  1  0.459672  0.783640  0.538520  1
  Fe  Fe215  1  0.411956  0.938348  0.555153  1
  Fe  Fe216  1  0.745423  0.604850  0.555280  1
  Fe  Fe217  1  0.054815  0.474121  0.622431  1
  Fe  Fe218  1  0.721447  0.306808  0.621946  1
  Fe  Fe219  1  0.817027  0.497752  0.588840  1
  Fe  Fe220  1  0.054237  0.973064  0.621598  1
  Fe  Fe221  1  0.149916  0.164631  0.588596  1
  Fe  Fe222  1  0.102056  0.319158  0.605336  1
  Fe  Fe223  1  0.387740  0.140273  0.621729  1
  Fe  Fe224  1  0.483348  0.331299  0.588729  1
  Fe  Fe225  1  0.435483  0.485678  0.605236  1
  Fe  Fe226  1  0.721554  0.806744  0.621783  1
  Fe  Fe227  1  0.816956  0.997633  0.588749  1
  Fe  Fe228  1  0.769169  0.152300  0.605383  1
  Fe  Fe229  1  0.150189  0.664414  0.588648  1
  Fe  Fe230  1  0.102135  0.819082  0.605230  1
  Fe  Fe231  1  0.530944  0.676206  0.571784  1
  Fe  Fe232  1  0.483486  0.831285  0.588555  1
  Fe  Fe233  1  0.435810  0.985766  0.605184  1
  Fe  Fe234  1  0.769339  0.652134  0.605349  1
  Fe  Fe235  1  0.888212  0.390917  0.622517  1
  Fe  Fe236  1  0.554425  0.223694  0.621839  1
  Fe  Fe237  1  0.650177  0.414541  0.588808  1
  Fe  Fe238  1  0.888090  0.890466  0.622419  1
  Fe  Fe239  1  0.983357  0.081110  0.588619  1
  Fe  Fe240  1  0.935587  0.235826  0.605290  1
  Fe  Fe241  1  0.364152  0.093017  0.571805  1
  Fe  Fe242  1  0.316595  0.247998  0.588691  1
  Fe  Fe243  1  0.268726  0.402406  0.605300  1
  Fe  Fe244  1  0.697751  0.759479  0.571852  1
  Fe  Fe245  1  0.650284  0.914470  0.588694  1
  Fe  Fe246  1  0.602545  0.069011  0.605281  1
  Fe  Fe247  1  0.983633  0.581046  0.588801  1
  Fe  Fe248  1  0.935915  0.735524  0.605320  1
  Fe  Fe249  1  0.364198  0.592886  0.571756  1
  Fe  Fe250  1  0.316639  0.747997  0.588532  1
  Fe  Fe251  1  0.268936  0.902511  0.605067  1
  Fe  Fe252  1  0.602595  0.568834  0.605217  1
  Fe  Fe253  1  0.911792  0.438307  0.673483  1
  Fe  Fe254  1  0.577405  0.270427  0.671721  1
  Fe  Fe255  1  0.674265  0.462056  0.638964  1
  Fe  Fe256  1  0.912033  0.937949  0.673287  1
  Fe  Fe257  1  0.006865  0.129017  0.638674  1
  Fe  Fe258  1  0.959138  0.282964  0.655281  1
  Fe  Fe259  1  0.244577  0.103496  0.671486  1
  Fe  Fe260  1  0.340558  0.295496  0.638900  1
  Fe  Fe261  1  0.292499  0.449585  0.655136  1
  Fe  Fe262  1  0.577735  0.771179  0.671535  1
  Fe  Fe263  1  0.674272  0.962103  0.638834  1
  Fe  Fe264  1  0.626098  0.116618  0.655237  1
  Fe  Fe265  1  0.007476  0.628650  0.638929  1
  Fe  Fe266  1  0.959781  0.782502  0.655351  1
  Fe  Fe267  1  0.387838  0.640222  0.621452  1
  Fe  Fe268  1  0.340232  0.796204  0.638594  1
  Fe  Fe269  1  0.293042  0.949564  0.655078  1
  Fe  Fe270  1  0.626441  0.616471  0.655033  1
  Fe  Fe271  1  0.744532  0.353561  0.671698  1
  Fe  Fe272  1  0.411121  0.186756  0.671595  1
  Fe  Fe273  1  0.507455  0.378799  0.638900  1
  Fe  Fe274  1  0.744891  0.853652  0.671487  1
  Fe  Fe275  1  0.841083  0.045042  0.638975  1
  Fe  Fe276  1  0.792999  0.199109  0.655579  1
  Fe  Fe277  1  0.220988  0.056902  0.621586  1
  Fe  Fe278  1  0.173938  0.212041  0.638771  1
  Fe  Fe279  1  0.125316  0.366422  0.655274  1
  Fe  Fe280  1  0.554621  0.723821  0.621626  1
  Fe  Fe281  1  0.507626  0.878965  0.638716  1
  Fe  Fe282  1  0.459296  0.033181  0.655234  1
  Fe  Fe283  1  0.841287  0.545004  0.639075  1
  Fe  Fe284  1  0.792918  0.699347  0.655441  1
  Fe  Fe285  1  0.221375  0.557464  0.622277  1
  Fe  Fe286  1  0.174169  0.712114  0.638736  1
  Fe  Fe287  1  0.125848  0.865902  0.655361  1
  Fe  Fe288  1  0.459085  0.533097  0.655084  1
  Fe  Fe289  1  0.767031  0.400744  0.720596  1
  Fe  Fe290  1  0.427606  0.232416  0.721191  1
  Fe  Fe291  1  0.532473  0.427501  0.689059  1
  Fe  Fe292  1  0.765923  0.900011  0.720557  1
  Fe  Fe293  1  0.867541  0.091669  0.689537  1
  Fe  Fe294  1  0.814301  0.246135  0.705506  1
  Fe  Fe295  1  0.090770  0.062814  0.720302  1
  Fe  Fe296  1  0.200747  0.260001  0.688856  1
  Fe  Fe297  1  0.144959  0.411629  0.705066  1
  Fe  Fe298  1  0.424415  0.731145  0.720244  1
  Fe  Fe299  1  0.533182  0.927166  0.688952  1
  Fe  Fe300  1  0.480090  0.080372  0.705485  1
  Fe  Fe301  1  0.864403  0.592285  0.689239  1
  Fe  Fe302  1  0.813049  0.747042  0.705350  1
  Fe  Fe303  1  0.247746  0.605906  0.672490  1
  Fe  Fe304  1  0.201701  0.758621  0.689155  1
  Fe  Fe305  1  0.143180  0.914710  0.705135  1
  Fe  Fe306  1  0.475223  0.582368  0.704978  1
  Fe  Fe307  1  0.596546  0.316791  0.721234  1
  Fe  Fe308  1  0.258712  0.147973  0.721162  1
  Fe  Fe309  1  0.365872  0.344183  0.689087  1
  Fe  Fe310  1  0.593919  0.816163  0.721196  1
  Fe  Fe311  1  0.696941  0.011077  0.688633  1
  Fe  Fe312  1  0.647395  0.163591  0.705309  1
  Fe  Fe313  1  0.079670  0.020649  0.670454  1
  Fe  Fe314  1  0.033090  0.176614  0.688860  1
  Fe  Fe315  1  0.982823  0.326278  0.705294  1
  Fe  Fe316  1  0.413981  0.688350  0.670325  1
  Fe  Fe317  1  0.364780  0.844660  0.688984  1
  Fe  Fe318  1  0.314104  0.996449  0.705226  1
  Fe  Fe319  1  0.694600  0.511633  0.688805  1
  Fe  Fe320  1  0.646196  0.664076  0.705104  1
  Fe  Fe321  1  0.080883  0.522221  0.672589  1
  Fe  Fe322  1  0.031481  0.675818  0.689011  1
  Fe  Fe323  1  0.983202  0.826847  0.705141  1
  Fe  Fe324  1  0.312614  0.494974  0.704863  1
