# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.64467776
_cell_length_b   13.50883606
_cell_length_c   47.64959314
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.20911688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8759.26075133
_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  0.342226  0.787686  0.323956  1
  Fe  Fe2  1  0.333926  0.492561  0.293522  1
  Fe  Fe3  1  0.505955  0.476658  0.308470  1
  Fe  Fe4  1  0.675559  0.454353  0.323956  1
  Fe  Fe5  1  0.339288  0.143325  0.308470  1
  Fe  Fe6  1  0.508892  0.121020  0.323956  1
  Fe  Fe7  1  0.500593  0.825894  0.293522  1
  Fe  Fe8  1  0.672622  0.809991  0.308470  1
  Fe  Fe9  1  0.842226  0.787686  0.323956  1
  Fe  Fe10  1  0.833926  0.492561  0.293522  1
  Fe  Fe11  1  1.005955  0.476658  0.308470  1
  Fe  Fe12  1  0.175559  0.454353  0.323956  1
  Fe  Fe13  1  0.667259  0.159227  0.293522  1
  Fe  Fe14  1  0.839288  0.143325  0.308470  1
  Fe  Fe15  1  0.008892  0.121020  0.323956  1
  Fe  Fe16  1  1.000593  0.825894  0.293522  1
  Fe  Fe17  1  0.172622  0.809991  0.308470  1
  Fe  Fe18  1  0.167259  0.159227  0.293522  1
  Fe  Fe19  1  0.417259  0.659227  0.293522  1
  Fe  Fe20  1  0.422622  0.309991  0.308470  1
  Fe  Fe21  1  0.592226  0.287686  0.323956  1
  Fe  Fe22  1  0.750593  0.325894  0.293522  1
  Fe  Fe23  1  0.425559  0.954353  0.323956  1
  Fe  Fe24  1  0.583926  0.992561  0.293522  1
  Fe  Fe25  1  0.589288  0.643325  0.308470  1
  Fe  Fe26  1  0.758892  0.621020  0.323956  1
  Fe  Fe27  1  0.917259  0.659227  0.293522  1
  Fe  Fe28  1  0.922622  0.309991  0.308470  1
  Fe  Fe29  1  0.092226  0.287686  0.323956  1
  Fe  Fe30  1  0.250593  0.325894  0.293522  1
  Fe  Fe31  1  0.755955  0.976658  0.308470  1
  Fe  Fe32  1  0.925559  0.954353  0.323956  1
  Fe  Fe33  1  0.083926  0.992561  0.293522  1
  Fe  Fe34  1  0.089288  0.643325  0.308470  1
  Fe  Fe35  1  0.258892  0.621020  0.323956  1
  Fe  Fe36  1  0.255955  0.976658  0.308470  1
  Fe  Fe37  1  0.344826  0.713064  0.371788  1
  Fe  Fe38  1  0.341862  0.426348  0.340720  1
  Fe  Fe39  1  0.510257  0.403604  0.356102  1
  Fe  Fe40  1  0.678159  0.379730  0.371788  1
  Fe  Fe41  1  0.343591  0.070270  0.356102  1
  Fe  Fe42  1  0.511492  0.046397  0.371788  1
  Fe  Fe43  1  0.508529  0.759682  0.340720  1
  Fe  Fe44  1  0.676924  0.736937  0.356102  1
  Fe  Fe45  1  0.844826  0.713064  0.371788  1
  Fe  Fe46  1  0.841862  0.426348  0.340720  1
  Fe  Fe47  1  0.010257  0.403604  0.356102  1
  Fe  Fe48  1  0.178159  0.379730  0.371788  1
  Fe  Fe49  1  0.675196  0.093015  0.340720  1
  Fe  Fe50  1  0.843591  0.070270  0.356102  1
  Fe  Fe51  1  0.011492  0.046397  0.371788  1
  Fe  Fe52  1  0.008529  0.759682  0.340720  1
  Fe  Fe53  1  0.176924  0.736937  0.356102  1
  Fe  Fe54  1  0.175196  0.093015  0.340720  1
  Fe  Fe55  1  0.425196  0.593015  0.340720  1
  Fe  Fe56  1  0.426924  0.236937  0.356102  1
  Fe  Fe57  1  0.594826  0.213064  0.371788  1
  Fe  Fe58  1  0.758529  0.259682  0.340720  1
  Fe  Fe59  1  0.428159  0.879730  0.371788  1
  Fe  Fe60  1  0.591862  0.926348  0.340720  1
  Fe  Fe61  1  0.593591  0.570270  0.356102  1
  Fe  Fe62  1  0.761492  0.546397  0.371788  1
  Fe  Fe63  1  0.925196  0.593015  0.340720  1
  Fe  Fe64  1  0.926924  0.236937  0.356102  1
  Fe  Fe65  1  0.094826  0.213064  0.371788  1
  Fe  Fe66  1  0.258529  0.259682  0.340720  1
  Fe  Fe67  1  0.760257  0.903604  0.356102  1
  Fe  Fe68  1  0.928159  0.879730  0.371788  1
  Fe  Fe69  1  0.091862  0.926348  0.340720  1
  Fe  Fe70  1  0.093591  0.570270  0.356102  1
  Fe  Fe71  1  0.261492  0.546397  0.371788  1
  Fe  Fe72  1  0.260257  0.903604  0.356102  1
  Fe  Fe73  1  0.348477  0.639913  0.419567  1
  Fe  Fe74  1  0.345801  0.354556  0.388078  1
  Fe  Fe75  1  0.513949  0.330642  0.403734  1
  Fe  Fe76  1  0.681810  0.306580  0.419567  1
  Fe  Fe77  1  0.347282  0.997309  0.403734  1
  Fe  Fe78  1  0.515143  0.973246  0.419567  1
  Fe  Fe79  1  0.512468  0.687889  0.388078  1
  Fe  Fe80  1  0.680616  0.663976  0.403734  1
  Fe  Fe81  1  0.848477  0.639913  0.419567  1
  Fe  Fe82  1  0.845801  0.354556  0.388078  1
  Fe  Fe83  1  0.013949  0.330642  0.403734  1
  Fe  Fe84  1  0.181810  0.306580  0.419567  1
  Fe  Fe85  1  0.679134  0.021222  0.388078  1
  Fe  Fe86  1  0.847282  0.997309  0.403734  1
  Fe  Fe87  1  0.015143  0.973246  0.419567  1
  Fe  Fe88  1  0.012468  0.687889  0.388078  1
  Fe  Fe89  1  0.180616  0.663976  0.403734  1
  Fe  Fe90  1  0.179134  0.021222  0.388078  1
  Fe  Fe91  1  0.429134  0.521222  0.388078  1
  Fe  Fe92  1  0.430616  0.163976  0.403734  1
  Fe  Fe93  1  0.598477  0.139913  0.419567  1
  Fe  Fe94  1  0.762468  0.187889  0.388078  1
  Fe  Fe95  1  0.431810  0.806580  0.419567  1
  Fe  Fe96  1  0.595801  0.854556  0.388078  1
  Fe  Fe97  1  0.597282  0.497309  0.403734  1
  Fe  Fe98  1  0.765143  0.473246  0.419567  1
  Fe  Fe99  1  0.929134  0.521222  0.388078  1
  Fe  Fe100  1  0.930616  0.163976  0.403734  1
  Fe  Fe101  1  0.098477  0.139913  0.419567  1
  Fe  Fe102  1  0.262468  0.187889  0.388078  1
  Fe  Fe103  1  0.763949  0.830642  0.403734  1
  Fe  Fe104  1  0.931810  0.806580  0.419567  1
  Fe  Fe105  1  0.095801  0.854556  0.388078  1
  Fe  Fe106  1  0.097282  0.497309  0.403734  1
  Fe  Fe107  1  0.265143  0.473246  0.419567  1
  Fe  Fe108  1  0.263949  0.830642  0.403734  1
  Fe  Fe109  1  0.352212  0.566946  0.467236  1
  Fe  Fe110  1  0.349658  0.281936  0.435585  1
  Fe  Fe111  1  0.517639  0.257815  0.451382  1
  Fe  Fe112  1  0.685545  0.233613  0.467236  1
  Fe  Fe113  1  0.350972  0.924481  0.451382  1
  Fe  Fe114  1  0.518879  0.900279  0.467236  1
  Fe  Fe115  1  0.516325  0.615269  0.435585  1
  Fe  Fe116  1  0.684306  0.591148  0.451382  1
  Fe  Fe117  1  0.852212  0.566946  0.467236  1
  Fe  Fe118  1  0.849658  0.281936  0.435585  1
  Fe  Fe119  1  0.017639  0.257815  0.451382  1
  Fe  Fe120  1  0.185545  0.233613  0.467236  1
  Fe  Fe121  1  0.682991  0.948603  0.435585  1
  Fe  Fe122  1  0.850972  0.924481  0.451382  1
  Fe  Fe123  1  0.018879  0.900279  0.467236  1
  Fe  Fe124  1  0.016325  0.615269  0.435585  1
  Fe  Fe125  1  0.184306  0.591148  0.451382  1
  Fe  Fe126  1  0.182991  0.948603  0.435585  1
  Fe  Fe127  1  0.432991  0.448603  0.435585  1
  Fe  Fe128  1  0.434306  0.091148  0.451382  1
  Fe  Fe129  1  0.602212  0.066946  0.467236  1
  Fe  Fe130  1  0.766325  0.115269  0.435585  1
  Fe  Fe131  1  0.435545  0.733613  0.467236  1
  Fe  Fe132  1  0.599658  0.781936  0.435585  1
  Fe  Fe133  1  0.600972  0.424481  0.451382  1
  Fe  Fe134  1  0.768879  0.400279  0.467236  1
  Fe  Fe135  1  0.932991  0.448603  0.435585  1
  Fe  Fe136  1  0.934306  0.091148  0.451382  1
  Fe  Fe137  1  0.102212  0.066946  0.467236  1
  Fe  Fe138  1  0.266325  0.115269  0.435585  1
  Fe  Fe139  1  0.767639  0.757815  0.451382  1
  Fe  Fe140  1  0.935545  0.733613  0.467236  1
  Fe  Fe141  1  0.099658  0.781936  0.435585  1
  Fe  Fe142  1  0.100972  0.424481  0.451382  1
  Fe  Fe143  1  0.268879  0.400279  0.467236  1
  Fe  Fe144  1  0.267639  0.757815  0.451382  1
  Fe  Fe145  1  0.355961  0.494091  0.514865  1
  Fe  Fe146  1  0.353429  0.209172  0.483177  1
  Fe  Fe147  1  0.521362  0.184965  0.499021  1
  Fe  Fe148  1  0.689294  0.160758  0.514865  1
  Fe  Fe149  1  0.354695  0.851632  0.499021  1
  Fe  Fe150  1  0.522628  0.827425  0.514865  1
  Fe  Fe151  1  0.520096  0.542505  0.483177  1
  Fe  Fe152  1  0.688028  0.518298  0.499021  1
  Fe  Fe153  1  0.855961  0.494091  0.514865  1
  Fe  Fe154  1  0.853429  0.209172  0.483177  1
  Fe  Fe155  1  0.021362  0.184965  0.499021  1
  Fe  Fe156  1  0.189294  0.160758  0.514865  1
  Fe  Fe157  1  0.686762  0.875838  0.483177  1
  Fe  Fe158  1  0.854695  0.851632  0.499021  1
  Fe  Fe159  1  0.022628  0.827425  0.514865  1
  Fe  Fe160  1  0.020096  0.542505  0.483177  1
  Fe  Fe161  1  0.188028  0.518298  0.499021  1
  Fe  Fe162  1  0.186762  0.875838  0.483177  1
  Fe  Fe163  1  0.436762  0.375838  0.483177  1
  Fe  Fe164  1  0.438028  0.018298  0.499021  1
  Fe  Fe165  1  0.605961  0.994091  0.514865  1
  Fe  Fe166  1  0.770096  0.042505  0.483177  1
  Fe  Fe167  1  0.439294  0.660758  0.514865  1
  Fe  Fe168  1  0.603429  0.709172  0.483177  1
  Fe  Fe169  1  0.604695  0.351632  0.499021  1
  Fe  Fe170  1  0.772628  0.327425  0.514865  1
  Fe  Fe171  1  0.936762  0.375838  0.483177  1
  Fe  Fe172  1  0.938028  0.018298  0.499021  1
  Fe  Fe173  1  0.105961  0.994091  0.514865  1
  Fe  Fe174  1  0.270096  0.042505  0.483177  1
  Fe  Fe175  1  0.771362  0.684965  0.499021  1
  Fe  Fe176  1  0.939294  0.660758  0.514865  1
  Fe  Fe177  1  0.103429  0.709172  0.483177  1
  Fe  Fe178  1  0.104695  0.351632  0.499021  1
  Fe  Fe179  1  0.272628  0.327425  0.514865  1
  Fe  Fe180  1  0.271362  0.684965  0.499021  1
  Fe  Fe181  1  0.359732  0.421327  0.562456  1
  Fe  Fe182  1  0.357178  0.136317  0.530805  1
  Fe  Fe183  1  0.525084  0.112115  0.546659  1
  Fe  Fe184  1  0.693065  0.087994  0.562456  1
  Fe  Fe185  1  0.358417  0.778782  0.546659  1
  Fe  Fe186  1  0.526398  0.754660  0.562456  1
  Fe  Fe187  1  0.523845  0.469651  0.530805  1
  Fe  Fe188  1  0.691751  0.445448  0.546659  1
  Fe  Fe189  1  0.859732  0.421327  0.562456  1
  Fe  Fe190  1  0.857178  0.136317  0.530805  1
  Fe  Fe191  1  0.025084  0.112115  0.546659  1
  Fe  Fe192  1  0.193065  0.087994  0.562456  1
  Fe  Fe193  1  0.690511  0.802984  0.530805  1
  Fe  Fe194  1  0.858417  0.778782  0.546659  1
  Fe  Fe195  1  0.026398  0.754660  0.562456  1
  Fe  Fe196  1  0.023845  0.469651  0.530805  1
  Fe  Fe197  1  0.191751  0.445448  0.546659  1
  Fe  Fe198  1  0.190511  0.802984  0.530805  1
  Fe  Fe199  1  0.440511  0.302984  0.530805  1
  Fe  Fe200  1  0.441751  0.945448  0.546659  1
  Fe  Fe201  1  0.609732  0.921327  0.562456  1
  Fe  Fe202  1  0.773845  0.969651  0.530805  1
  Fe  Fe203  1  0.443065  0.587994  0.562456  1
  Fe  Fe204  1  0.607178  0.636317  0.530805  1
  Fe  Fe205  1  0.608417  0.278782  0.546659  1
  Fe  Fe206  1  0.776398  0.254660  0.562456  1
  Fe  Fe207  1  0.940511  0.302984  0.530805  1
  Fe  Fe208  1  0.941751  0.945448  0.546659  1
  Fe  Fe209  1  0.109732  0.921327  0.562456  1
  Fe  Fe210  1  0.273845  0.969651  0.530805  1
  Fe  Fe211  1  0.775084  0.612115  0.546659  1
  Fe  Fe212  1  0.943065  0.587994  0.562456  1
  Fe  Fe213  1  0.107178  0.636317  0.530805  1
  Fe  Fe214  1  0.108417  0.278782  0.546659  1
  Fe  Fe215  1  0.276398  0.254660  0.562456  1
  Fe  Fe216  1  0.275084  0.612115  0.546659  1
  Fe  Fe217  1  0.363589  0.348708  0.609963  1
  Fe  Fe218  1  0.360913  0.063350  0.578474  1
  Fe  Fe219  1  0.528774  0.039287  0.594307  1
  Fe  Fe220  1  0.696922  0.015374  0.609963  1
  Fe  Fe221  1  0.362108  0.705954  0.594307  1
  Fe  Fe222  1  0.530256  0.682041  0.609963  1
  Fe  Fe223  1  0.527580  0.396683  0.578474  1
  Fe  Fe224  1  0.695441  0.372621  0.594307  1
  Fe  Fe225  1  0.863589  0.348708  0.609963  1
  Fe  Fe226  1  0.860913  0.063350  0.578474  1
  Fe  Fe227  1  0.028774  0.039287  0.594307  1
  Fe  Fe228  1  0.196922  0.015374  0.609963  1
  Fe  Fe229  1  0.694246  0.730017  0.578474  1
  Fe  Fe230  1  0.862108  0.705954  0.594307  1
  Fe  Fe231  1  0.030256  0.682041  0.609963  1
  Fe  Fe232  1  0.027580  0.396683  0.578474  1
  Fe  Fe233  1  0.195441  0.372621  0.594307  1
  Fe  Fe234  1  0.194246  0.730017  0.578474  1
  Fe  Fe235  1  0.444246  0.230017  0.578474  1
  Fe  Fe236  1  0.445441  0.872621  0.594307  1
  Fe  Fe237  1  0.613589  0.848708  0.609963  1
  Fe  Fe238  1  0.777580  0.896683  0.578474  1
  Fe  Fe239  1  0.446922  0.515374  0.609963  1
  Fe  Fe240  1  0.610913  0.563350  0.578474  1
  Fe  Fe241  1  0.612108  0.205954  0.594307  1
  Fe  Fe242  1  0.780256  0.182041  0.609963  1
  Fe  Fe243  1  0.944246  0.230017  0.578474  1
  Fe  Fe244  1  0.945441  0.872621  0.594307  1
  Fe  Fe245  1  0.113589  0.848708  0.609963  1
  Fe  Fe246  1  0.277580  0.896683  0.578474  1
  Fe  Fe247  1  0.778774  0.539287  0.594307  1
  Fe  Fe248  1  0.946922  0.515374  0.609963  1
  Fe  Fe249  1  0.110913  0.563350  0.578474  1
  Fe  Fe250  1  0.112108  0.205954  0.594307  1
  Fe  Fe251  1  0.280256  0.182041  0.609963  1
  Fe  Fe252  1  0.278774  0.539287  0.594307  1
  Fe  Fe253  1  0.367528  0.276915  0.657322  1
  Fe  Fe254  1  0.364564  0.990200  0.626254  1
  Fe  Fe255  1  0.532466  0.966326  0.641939  1
  Fe  Fe256  1  0.700861  0.943581  0.657322  1
  Fe  Fe257  1  0.365799  0.632993  0.641939  1
  Fe  Fe258  1  0.534194  0.610248  0.657322  1
  Fe  Fe259  1  0.531231  0.323533  0.626254  1
  Fe  Fe260  1  0.699132  0.299660  0.641939  1
  Fe  Fe261  1  0.867528  0.276915  0.657322  1
  Fe  Fe262  1  0.864564  0.990200  0.626254  1
  Fe  Fe263  1  0.032466  0.966326  0.641939  1
  Fe  Fe264  1  0.200861  0.943581  0.657322  1
  Fe  Fe265  1  0.697898  0.656866  0.626254  1
  Fe  Fe266  1  0.865799  0.632993  0.641939  1
  Fe  Fe267  1  0.034194  0.610248  0.657322  1
  Fe  Fe268  1  0.031231  0.323533  0.626254  1
  Fe  Fe269  1  0.199132  0.299660  0.641939  1
  Fe  Fe270  1  0.197898  0.656866  0.626254  1
  Fe  Fe271  1  0.447898  0.156866  0.626254  1
  Fe  Fe272  1  0.449132  0.799660  0.641939  1
  Fe  Fe273  1  0.617528  0.776915  0.657322  1
  Fe  Fe274  1  0.781231  0.823533  0.626254  1
  Fe  Fe275  1  0.450861  0.443581  0.657322  1
  Fe  Fe276  1  0.614564  0.490200  0.626254  1
  Fe  Fe277  1  0.615799  0.132993  0.641939  1
  Fe  Fe278  1  0.784194  0.110248  0.657322  1
  Fe  Fe279  1  0.947898  0.156866  0.626254  1
  Fe  Fe280  1  0.949132  0.799660  0.641939  1
  Fe  Fe281  1  0.117528  0.776915  0.657322  1
  Fe  Fe282  1  0.281231  0.823533  0.626254  1
  Fe  Fe283  1  0.782466  0.466326  0.641939  1
  Fe  Fe284  1  0.950861  0.443581  0.657322  1
  Fe  Fe285  1  0.114564  0.490200  0.626254  1
  Fe  Fe286  1  0.115799  0.132993  0.641939  1
  Fe  Fe287  1  0.284194  0.110248  0.657322  1
  Fe  Fe288  1  0.282466  0.466326  0.641939  1
  Fe  Fe289  1  0.375464  0.210702  0.704520  1
  Fe  Fe290  1  0.367164  0.915577  0.674085  1
  Fe  Fe291  1  0.536768  0.893272  0.689571  1
  Fe  Fe292  1  0.708797  0.877369  0.704520  1
  Fe  Fe293  1  0.370101  0.559938  0.689571  1
  Fe  Fe294  1  0.542131  0.544036  0.704520  1
  Fe  Fe295  1  0.533831  0.248910  0.674085  1
  Fe  Fe296  1  0.703435  0.226605  0.689571  1
  Fe  Fe297  1  0.875464  0.210702  0.704520  1
  Fe  Fe298  1  0.867164  0.915577  0.674085  1
  Fe  Fe299  1  0.036768  0.893272  0.689571  1
  Fe  Fe300  1  0.208797  0.877369  0.704520  1
  Fe  Fe301  1  0.700498  0.582244  0.674085  1
  Fe  Fe302  1  0.870101  0.559938  0.689571  1
  Fe  Fe303  1  0.042131  0.544036  0.704520  1
  Fe  Fe304  1  0.033831  0.248910  0.674085  1
  Fe  Fe305  1  0.203435  0.226605  0.689571  1
  Fe  Fe306  1  0.200498  0.582244  0.674085  1
  Fe  Fe307  1  0.450498  0.082244  0.674085  1
  Fe  Fe308  1  0.453435  0.726605  0.689571  1
  Fe  Fe309  1  0.625464  0.710702  0.704520  1
  Fe  Fe310  1  0.783831  0.748910  0.674085  1
  Fe  Fe311  1  0.458797  0.377369  0.704520  1
  Fe  Fe312  1  0.617164  0.415577  0.674085  1
  Fe  Fe313  1  0.620101  0.059938  0.689571  1
  Fe  Fe314  1  0.792131  0.044036  0.704520  1
  Fe  Fe315  1  0.950498  0.082244  0.674085  1
  Fe  Fe316  1  0.953435  0.726605  0.689571  1
  Fe  Fe317  1  0.125464  0.710702  0.704520  1
  Fe  Fe318  1  0.283831  0.748910  0.674085  1
  Fe  Fe319  1  0.786768  0.393272  0.689571  1
  Fe  Fe320  1  0.958797  0.377369  0.704520  1
  Fe  Fe321  1  0.117164  0.415577  0.674085  1
  Fe  Fe322  1  0.120101  0.059938  0.689571  1
  Fe  Fe323  1  0.292131  0.044036  0.704520  1
  Fe  Fe324  1  0.286768  0.393272  0.689571  1
