# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29706662
_cell_length_b   17.98103596
_cell_length_c   45.81782085
_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   8351.72639224
_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  0.054824  0.726391  0.274674  1
  Fe  Fe2  1  0.572286  0.520628  0.322686  1
  Fe  Fe3  1  0.674940  0.715375  0.290096  1
  Fe  Fe4  1  0.906372  0.187272  0.322412  1
  Fe  Fe5  1  0.006017  0.382920  0.289912  1
  Fe  Fe6  1  0.955598  0.534668  0.305882  1
  Fe  Fe7  1  0.394388  0.394698  0.274911  1
  Fe  Fe8  1  0.345515  0.544307  0.290174  1
  Fe  Fe9  1  0.287974  0.698994  0.306145  1
  Fe  Fe10  1  0.572352  0.020291  0.322790  1
  Fe  Fe11  1  0.674574  0.215693  0.290285  1
  Fe  Fe12  1  0.620232  0.367594  0.305795  1
  Fe  Fe13  1  0.007589  0.879706  0.289829  1
  Fe  Fe14  1  0.955933  0.034091  0.306077  1
  Fe  Fe15  1  0.395427  0.895488  0.275000  1
  Fe  Fe16  1  0.345341  0.044166  0.290357  1
  Fe  Fe17  1  0.291268  0.198493  0.306501  1
  Fe  Fe18  1  0.618458  0.868251  0.306035  1
  Fe  Fe19  1  0.739092  0.604444  0.322510  1
  Fe  Fe20  1  0.406651  0.437913  0.324738  1
  Fe  Fe21  1  0.507897  0.631667  0.290342  1
  Fe  Fe22  1  0.738725  0.104002  0.322541  1
  Fe  Fe23  1  0.842399  0.298435  0.290231  1
  Fe  Fe24  1  0.788008  0.451055  0.306148  1
  Fe  Fe25  1  0.224003  0.310180  0.274689  1
  Fe  Fe26  1  0.174642  0.463011  0.290085  1
  Fe  Fe27  1  0.125800  0.614938  0.306335  1
  Fe  Fe28  1  0.405714  0.938115  0.324935  1
  Fe  Fe29  1  0.509230  0.130972  0.290346  1
  Fe  Fe30  1  0.454646  0.282530  0.306425  1
  Fe  Fe31  1  0.837872  0.800104  0.290002  1
  Fe  Fe32  1  0.788735  0.950777  0.306112  1
  Fe  Fe33  1  0.226430  0.810285  0.274016  1
  Fe  Fe34  1  0.173883  0.962918  0.289973  1
  Fe  Fe35  1  0.124267  0.116852  0.305733  1
  Fe  Fe36  1  0.454558  0.782303  0.306354  1
  Fe  Fe37  1  0.908263  0.688121  0.321697  1
  Fe  Fe38  1  0.432230  0.486001  0.373674  1
  Fe  Fe39  1  0.527789  0.676816  0.340133  1
  Fe  Fe40  1  0.764937  0.152331  0.372761  1
  Fe  Fe41  1  0.861162  0.343907  0.339772  1
  Fe  Fe42  1  0.812483  0.497889  0.356223  1
  Fe  Fe43  1  0.241557  0.355484  0.323823  1
  Fe  Fe44  1  0.193940  0.509992  0.340165  1
  Fe  Fe45  1  0.145814  0.664200  0.356281  1
  Fe  Fe46  1  0.432116  0.986083  0.373764  1
  Fe  Fe47  1  0.528018  0.176727  0.340191  1
  Fe  Fe48  1  0.479864  0.330320  0.356628  1
  Fe  Fe49  1  0.860582  0.843947  0.339804  1
  Fe  Fe50  1  0.812524  0.997706  0.356276  1
  Fe  Fe51  1  0.241871  0.855489  0.323627  1
  Fe  Fe52  1  0.193061  0.010776  0.339903  1
  Fe  Fe53  1  0.145447  0.164523  0.356061  1
  Fe  Fe54  1  0.479840  0.830245  0.356624  1
  Fe  Fe55  1  0.598670  0.568856  0.372920  1
  Fe  Fe56  1  0.265139  0.402418  0.373566  1
  Fe  Fe57  1  0.361097  0.593339  0.340126  1
  Fe  Fe58  1  0.598653  0.068803  0.372986  1
  Fe  Fe59  1  0.694379  0.260789  0.339865  1
  Fe  Fe60  1  0.646154  0.414198  0.356346  1
  Fe  Fe61  1  0.074596  0.271238  0.321731  1
  Fe  Fe62  1  0.027022  0.427372  0.339756  1
  Fe  Fe63  1  0.978764  0.581440  0.356093  1
  Fe  Fe64  1  0.265101  0.902763  0.373457  1
  Fe  Fe65  1  0.361066  0.093182  0.340218  1
  Fe  Fe66  1  0.312527  0.247346  0.356416  1
  Fe  Fe67  1  0.694557  0.760611  0.339763  1
  Fe  Fe68  1  0.645993  0.914204  0.356484  1
  Fe  Fe69  1  0.075520  0.772558  0.323631  1
  Fe  Fe70  1  0.027266  0.927128  0.339790  1
  Fe  Fe71  1  0.978893  0.081180  0.356213  1
  Fe  Fe72  1  0.312542  0.747387  0.356407  1
  Fe  Fe73  1  0.765097  0.652430  0.372680  1
  Fe  Fe74  1  0.288962  0.449933  0.423341  1
  Fe  Fe75  1  0.384549  0.640548  0.389999  1
  Fe  Fe76  1  0.622432  0.116426  0.423185  1
  Fe  Fe77  1  0.718009  0.307251  0.389874  1
  Fe  Fe78  1  0.669984  0.461818  0.406468  1
  Fe  Fe79  1  0.098033  0.318867  0.372601  1
  Fe  Fe80  1  0.050618  0.474206  0.389773  1
  Fe  Fe81  1  0.002896  0.628657  0.406302  1
  Fe  Fe82  1  0.288943  0.950074  0.423328  1
  Fe  Fe83  1  0.384481  0.140593  0.390017  1
  Fe  Fe84  1  0.336614  0.294895  0.406523  1
  Fe  Fe85  1  0.717954  0.807159  0.389867  1
  Fe  Fe86  1  0.669871  0.961866  0.406553  1
  Fe  Fe87  1  0.098423  0.819460  0.373336  1
  Fe  Fe88  1  0.050664  0.974165  0.389847  1
  Fe  Fe89  1  0.002827  0.128717  0.406317  1
  Fe  Fe90  1  0.336590  0.795032  0.406535  1
  Fe  Fe91  1  0.455834  0.533272  0.423400  1
  Fe  Fe92  1  0.122073  0.366438  0.422962  1
  Fe  Fe93  1  0.217463  0.557422  0.389981  1
  Fe  Fe94  1  0.455743  0.033379  0.423443  1
  Fe  Fe95  1  0.551442  0.223747  0.390038  1
  Fe  Fe96  1  0.503454  0.378290  0.406626  1
  Fe  Fe97  1  0.931612  0.235659  0.372609  1
  Fe  Fe98  1  0.884414  0.390714  0.389756  1
  Fe  Fe99  1  0.836354  0.545336  0.406332  1
  Fe  Fe100  1  0.122208  0.866688  0.423256  1
  Fe  Fe101  1  0.217215  0.057594  0.389899  1
  Fe  Fe102  1  0.169572  0.211893  0.406289  1
  Fe  Fe103  1  0.551437  0.723704  0.390010  1
  Fe  Fe104  1  0.503414  0.878293  0.406639  1
  Fe  Fe105  1  0.931605  0.735608  0.372603  1
  Fe  Fe106  1  0.884139  0.890743  0.389839  1
  Fe  Fe107  1  0.836344  0.045312  0.406389  1
  Fe  Fe108  1  0.169786  0.711767  0.406419  1
  Fe  Fe109  1  0.622450  0.616368  0.423134  1
  Fe  Fe110  1  0.145941  0.413921  0.473106  1
  Fe  Fe111  1  0.241298  0.604694  0.439932  1
  Fe  Fe112  1  0.479477  0.080691  0.473355  1
  Fe  Fe113  1  0.574955  0.271207  0.439996  1
  Fe  Fe114  1  0.527185  0.425828  0.456635  1
  Fe  Fe115  1  0.955467  0.283127  0.422943  1
  Fe  Fe116  1  0.908028  0.438017  0.439799  1
  Fe  Fe117  1  0.860298  0.592597  0.456477  1
  Fe  Fe118  1  0.145975  0.914063  0.473232  1
  Fe  Fe119  1  0.241153  0.104814  0.439896  1
  Fe  Fe120  1  0.193517  0.259279  0.456440  1
  Fe  Fe121  1  0.574927  0.771179  0.439976  1
  Fe  Fe122  1  0.527129  0.925877  0.456643  1
  Fe  Fe123  1  0.955498  0.783118  0.422998  1
  Fe  Fe124  1  0.907914  0.938075  0.439869  1
  Fe  Fe125  1  0.860250  0.092668  0.456518  1
  Fe  Fe126  1  0.193618  0.759243  0.456511  1
  Fe  Fe127  1  0.312741  0.497291  0.473272  1
  Fe  Fe128  1  0.979305  0.330625  0.473130  1
  Fe  Fe129  1  0.074512  0.521405  0.439810  1
  Fe  Fe130  1  0.312695  0.997404  0.473282  1
  Fe  Fe131  1  0.408150  0.187934  0.439985  1
  Fe  Fe132  1  0.360386  0.342493  0.456559  1
  Fe  Fe133  1  0.788920  0.199786  0.423052  1
  Fe  Fe134  1  0.741540  0.354610  0.439898  1
  Fe  Fe135  1  0.693795  0.509204  0.456563  1
  Fe  Fe136  1  0.979320  0.830647  0.473175  1
  Fe  Fe137  1  0.074480  0.021489  0.439857  1
  Fe  Fe138  1  0.026798  0.176033  0.456452  1
  Fe  Fe139  1  0.408185  0.687907  0.439970  1
  Fe  Fe140  1  0.360377  0.842557  0.456583  1
  Fe  Fe141  1  0.788947  0.699733  0.423026  1
  Fe  Fe142  1  0.741492  0.854588  0.439910  1
  Fe  Fe143  1  0.693725  0.009282  0.456614  1
  Fe  Fe144  1  0.026858  0.675971  0.456452  1
  Fe  Fe145  1  0.479535  0.580597  0.473331  1
  Fe  Fe146  1  0.003095  0.378084  0.523273  1
  Fe  Fe147  1  0.098357  0.568723  0.489860  1
  Fe  Fe148  1  0.336463  0.044738  0.523262  1
  Fe  Fe149  1  0.431862  0.235375  0.489996  1
  Fe  Fe150  1  0.384183  0.389943  0.506590  1
  Fe  Fe151  1  0.812742  0.247290  0.473224  1
  Fe  Fe152  1  0.765268  0.401975  0.489978  1
  Fe  Fe153  1  0.717596  0.556584  0.506640  1
  Fe  Fe154  1  0.003095  0.878130  0.523302  1
  Fe  Fe155  1  0.098306  0.068813  0.489901  1
  Fe  Fe156  1  0.050627  0.223424  0.506546  1
  Fe  Fe157  1  0.431890  0.735325  0.489985  1
  Fe  Fe158  1  0.384165  0.889991  0.506609  1
  Fe  Fe159  1  0.812753  0.747242  0.473200  1
  Fe  Fe160  1  0.765220  0.902004  0.489984  1
  Fe  Fe161  1  0.717544  0.056674  0.506677  1
  Fe  Fe162  1  0.050680  0.723394  0.506542  1
  Fe  Fe163  1  0.169726  0.461326  0.523156  1
  Fe  Fe164  1  0.836561  0.294747  0.523381  1
  Fe  Fe165  1  0.931797  0.485337  0.489886  1
  Fe  Fe166  1  0.169731  0.961419  0.523224  1
  Fe  Fe167  1  0.265012  0.152131  0.489926  1
  Fe  Fe168  1  0.217329  0.306705  0.506525  1
  Fe  Fe169  1  0.646179  0.163943  0.473303  1
  Fe  Fe170  1  0.598653  0.318637  0.490033  1
  Fe  Fe171  1  0.550980  0.473236  0.506670  1
  Fe  Fe172  1  0.836555  0.794723  0.523340  1
  Fe  Fe173  1  0.931732  0.985418  0.489935  1
  Fe  Fe174  1  0.884065  0.140063  0.506621  1
  Fe  Fe175  1  0.265095  0.652056  0.489936  1
  Fe  Fe176  1  0.217382  0.806709  0.506564  1
  Fe  Fe177  1  0.646185  0.663848  0.473241  1
  Fe  Fe178  1  0.598610  0.818630  0.490001  1
  Fe  Fe179  1  0.550903  0.973308  0.506662  1
  Fe  Fe180  1  0.884132  0.639982  0.506575  1
  Fe  Fe181  1  0.336516  0.544649  0.523237  1
  Fe  Fe182  1  0.860386  0.342240  0.573574  1
  Fe  Fe183  1  0.955595  0.532723  0.539971  1
  Fe  Fe184  1  0.193446  0.008706  0.573165  1
  Fe  Fe185  1  0.288813  0.199550  0.539963  1
  Fe  Fe186  1  0.241043  0.354141  0.556562  1
  Fe  Fe187  1  0.669974  0.211407  0.523425  1
  Fe  Fe188  1  0.622486  0.366045  0.540126  1
  Fe  Fe189  1  0.574839  0.520569  0.556724  1
  Fe  Fe190  1  0.860370  0.842243  0.573523  1
  Fe  Fe191  1  0.955556  0.032791  0.540012  1
  Fe  Fe192  1  0.907824  0.187424  0.556717  1
  Fe  Fe193  1  0.288873  0.699503  0.539962  1
  Fe  Fe194  1  0.241088  0.854165  0.556593  1
  Fe  Fe195  1  0.669945  0.711266  0.523307  1
  Fe  Fe196  1  0.622397  0.866071  0.540060  1
  Fe  Fe197  1  0.574704  0.020680  0.556684  1
  Fe  Fe198  1  0.907936  0.687368  0.556652  1
  Fe  Fe199  1  0.026829  0.425583  0.573422  1
  Fe  Fe200  1  0.693832  0.258901  0.573611  1
  Fe  Fe201  1  0.789080  0.449365  0.540089  1
  Fe  Fe202  1  0.026825  0.925634  0.573453  1
  Fe  Fe203  1  0.122098  0.116206  0.539945  1
  Fe  Fe204  1  0.074335  0.270838  0.556604  1
  Fe  Fe205  1  0.503233  0.128060  0.523331  1
  Fe  Fe206  1  0.455637  0.282837  0.540045  1
  Fe  Fe207  1  0.408000  0.437335  0.556601  1
  Fe  Fe208  1  0.693703  0.758648  0.573332  1
  Fe  Fe209  1  0.789029  0.949422  0.540089  1
  Fe  Fe210  1  0.741393  0.103994  0.556754  1
  Fe  Fe211  1  0.122161  0.616132  0.539894  1
  Fe  Fe212  1  0.074391  0.770861  0.556596  1
  Fe  Fe213  1  0.503282  0.627949  0.523325  1
  Fe  Fe214  1  0.455655  0.782771  0.540032  1
  Fe  Fe215  1  0.407981  0.937353  0.556624  1
  Fe  Fe216  1  0.741421  0.603914  0.556715  1
  Fe  Fe217  1  0.193441  0.508652  0.573107  1
  Fe  Fe218  1  0.717796  0.306436  0.624009  1
  Fe  Fe219  1  0.813020  0.496686  0.590251  1
  Fe  Fe220  1  0.050456  0.973077  0.623739  1
  Fe  Fe221  1  0.145834  0.163727  0.589983  1
  Fe  Fe222  1  0.097842  0.318288  0.606598  1
  Fe  Fe223  1  0.527002  0.175433  0.573298  1
  Fe  Fe224  1  0.479456  0.330394  0.590124  1
  Fe  Fe225  1  0.431898  0.484620  0.606578  1
  Fe  Fe226  1  0.717415  0.805840  0.623297  1
  Fe  Fe227  1  0.812973  0.996741  0.590260  1
  Fe  Fe228  1  0.765261  0.151224  0.606822  1
  Fe  Fe229  1  0.145932  0.663683  0.589901  1
  Fe  Fe230  1  0.097920  0.818380  0.606611  1
  Fe  Fe231  1  0.527024  0.675293  0.573321  1
  Fe  Fe232  1  0.479502  0.830248  0.590131  1
  Fe  Fe233  1  0.431862  0.984659  0.606601  1
  Fe  Fe234  1  0.765211  0.651260  0.606765  1
  Fe  Fe235  1  0.884251  0.389608  0.623926  1
  Fe  Fe236  1  0.550701  0.222882  0.623162  1
  Fe  Fe237  1  0.646487  0.413388  0.590285  1
  Fe  Fe238  1  0.884297  0.889660  0.623930  1
  Fe  Fe239  1  0.979451  0.080110  0.590117  1
  Fe  Fe240  1  0.931408  0.234790  0.606781  1
  Fe  Fe241  1  0.360185  0.092080  0.573213  1
  Fe  Fe242  1  0.312572  0.247124  0.590011  1
  Fe  Fe243  1  0.264692  0.401499  0.606559  1
  Fe  Fe244  1  0.550756  0.722513  0.623291  1
  Fe  Fe245  1  0.646291  0.913496  0.590154  1
  Fe  Fe246  1  0.598539  0.067998  0.606685  1
  Fe  Fe247  1  0.979442  0.580132  0.590064  1
  Fe  Fe248  1  0.931676  0.734761  0.606708  1
  Fe  Fe249  1  0.360263  0.591982  0.573175  1
  Fe  Fe250  1  0.312622  0.747118  0.590011  1
  Fe  Fe251  1  0.264737  0.901542  0.606603  1
  Fe  Fe252  1  0.598764  0.567832  0.606780  1
  Fe  Fe253  1  0.050564  0.473161  0.623656  1
  Fe  Fe254  1  0.573718  0.269625  0.672909  1
  Fe  Fe255  1  0.670707  0.460676  0.640510  1
  Fe  Fe256  1  0.908351  0.936895  0.674811  1
  Fe  Fe257  1  0.003354  0.127629  0.640226  1
  Fe  Fe258  1  0.954844  0.281446  0.656872  1
  Fe  Fe259  1  0.383900  0.139531  0.623055  1
  Fe  Fe260  1  0.336624  0.294711  0.640171  1
  Fe  Fe261  1  0.288190  0.448783  0.656436  1
  Fe  Fe262  1  0.573412  0.769603  0.673121  1
  Fe  Fe263  1  0.670386  0.960976  0.640270  1
  Fe  Fe264  1  0.621690  0.115727  0.656584  1
  Fe  Fe265  1  0.003271  0.627795  0.640180  1
  Fe  Fe266  1  0.955405  0.781429  0.656846  1
  Fe  Fe267  1  0.383994  0.639455  0.622982  1
  Fe  Fe268  1  0.336687  0.794776  0.640193  1
  Fe  Fe269  1  0.288494  0.948731  0.656516  1
  Fe  Fe270  1  0.622535  0.614890  0.656880  1
  Fe  Fe271  1  0.741150  0.353988  0.674900  1
  Fe  Fe272  1  0.407110  0.186576  0.672965  1
  Fe  Fe273  1  0.503495  0.377939  0.640283  1
  Fe  Fe274  1  0.740261  0.852696  0.673038  1
  Fe  Fe275  1  0.837055  0.044029  0.640502  1
  Fe  Fe276  1  0.789009  0.198073  0.656866  1
  Fe  Fe277  1  0.217044  0.055868  0.622897  1
  Fe  Fe278  1  0.169416  0.211680  0.640032  1
  Fe  Fe279  1  0.121474  0.365286  0.656476  1
  Fe  Fe280  1  0.407845  0.686350  0.672818  1
  Fe  Fe281  1  0.503513  0.877908  0.640320  1
  Fe  Fe282  1  0.455800  0.031926  0.656523  1
  Fe  Fe283  1  0.836867  0.544275  0.640398  1
  Fe  Fe284  1  0.788747  0.698305  0.656859  1
  Fe  Fe285  1  0.217019  0.555910  0.622822  1
  Fe  Fe286  1  0.169542  0.711668  0.639899  1
  Fe  Fe287  1  0.121343  0.865498  0.656578  1
  Fe  Fe288  1  0.455765  0.532078  0.656428  1
  Fe  Fe289  1  0.910087  0.437740  0.674108  1
  Fe  Fe290  1  0.422708  0.231890  0.722563  1
  Fe  Fe291  1  0.523882  0.427194  0.690232  1
  Fe  Fe292  1  0.762546  0.899190  0.721940  1
  Fe  Fe293  1  0.860872  0.091076  0.690730  1
  Fe  Fe294  1  0.811544  0.242100  0.706636  1
  Fe  Fe295  1  0.243256  0.103568  0.671802  1
  Fe  Fe296  1  0.194714  0.259761  0.690277  1
  Fe  Fe297  1  0.141576  0.410552  0.706243  1
  Fe  Fe298  1  0.421705  0.731140  0.722503  1
  Fe  Fe299  1  0.527430  0.926706  0.690635  1
  Fe  Fe300  1  0.475699  0.079277  0.706737  1
  Fe  Fe301  1  0.860462  0.591604  0.690549  1
  Fe  Fe302  1  0.809813  0.745416  0.706750  1
  Fe  Fe303  1  0.243100  0.603825  0.671685  1
  Fe  Fe304  1  0.196502  0.759180  0.690020  1
  Fe  Fe305  1  0.141279  0.910911  0.706433  1
  Fe  Fe306  1  0.475514  0.579472  0.706560  1
  Fe  Fe307  1  0.594404  0.315755  0.721896  1
  Fe  Fe308  1  0.253966  0.146457  0.721632  1
  Fe  Fe309  1  0.361381  0.343145  0.690414  1
  Fe  Fe310  1  0.591562  0.815520  0.722630  1
  Fe  Fe311  1  0.692392  0.009893  0.690038  1
  Fe  Fe312  1  0.641642  0.162732  0.706717  1
  Fe  Fe313  1  0.076414  0.021129  0.673946  1
  Fe  Fe314  1  0.030854  0.173766  0.690633  1
  Fe  Fe315  1  0.974470  0.326829  0.706519  1
  Fe  Fe316  1  0.253183  0.646066  0.721588  1
  Fe  Fe317  1  0.361525  0.843447  0.690499  1
  Fe  Fe318  1  0.305799  0.997215  0.706399  1
  Fe  Fe319  1  0.693748  0.507845  0.690745  1
  Fe  Fe320  1  0.642388  0.662750  0.706848  1
  Fe  Fe321  1  0.076682  0.521519  0.673911  1
  Fe  Fe322  1  0.030060  0.674060  0.690665  1
  Fe  Fe323  1  0.979107  0.825142  0.706754  1
  Fe  Fe324  1  0.304489  0.497696  0.706371  1
