# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35625867
_cell_length_b   18.02978264
_cell_length_c   45.94621425
_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   8446.10955282
_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  0.906784  0.688136  0.321085  1
  Fe  Fe2  1  0.571949  0.520720  0.321616  1
  Fe  Fe3  1  0.679353  0.719085  0.289683  1
  Fe  Fe4  1  0.906027  0.188360  0.321375  1
  Fe  Fe5  1  0.010300  0.387321  0.289650  1
  Fe  Fe6  1  0.961286  0.534739  0.305480  1
  Fe  Fe7  1  0.238928  0.355541  0.324221  1
  Fe  Fe8  1  0.347607  0.551165  0.289772  1
  Fe  Fe9  1  0.293796  0.700225  0.305544  1
  Fe  Fe10  1  0.573322  0.023390  0.324391  1
  Fe  Fe11  1  0.677399  0.219527  0.289921  1
  Fe  Fe12  1  0.625228  0.368139  0.305815  1
  Fe  Fe13  1  0.007072  0.888114  0.289509  1
  Fe  Fe14  1  0.958093  0.035467  0.305796  1
  Fe  Fe15  1  0.397386  0.899596  0.273140  1
  Fe  Fe16  1  0.345719  0.048741  0.289644  1
  Fe  Fe17  1  0.295268  0.199700  0.305671  1
  Fe  Fe18  1  0.621270  0.868186  0.305209  1
  Fe  Fe19  1  0.739501  0.604132  0.321343  1
  Fe  Fe20  1  0.406183  0.437349  0.321836  1
  Fe  Fe21  1  0.514685  0.634734  0.289599  1
  Fe  Fe22  1  0.739601  0.105249  0.321818  1
  Fe  Fe23  1  0.845419  0.302769  0.289570  1
  Fe  Fe24  1  0.791581  0.452169  0.305906  1
  Fe  Fe25  1  0.228890  0.315683  0.274560  1
  Fe  Fe26  1  0.185053  0.463595  0.289565  1
  Fe  Fe27  1  0.127190  0.617370  0.305349  1
  Fe  Fe28  1  0.566940  0.984459  0.274165  1
  Fe  Fe29  1  0.516801  0.130542  0.289567  1
  Fe  Fe30  1  0.453931  0.285980  0.304883  1
  Fe  Fe31  1  0.844346  0.803137  0.289469  1
  Fe  Fe32  1  0.785852  0.953447  0.305306  1
  Fe  Fe33  1  0.225641  0.815477  0.273608  1
  Fe  Fe34  1  0.178220  0.966001  0.289393  1
  Fe  Fe35  1  0.126036  0.117863  0.305572  1
  Fe  Fe36  1  0.454830  0.784776  0.304868  1
  Fe  Fe37  1  0.767326  0.653744  0.371608  1
  Fe  Fe38  1  0.434072  0.486956  0.371927  1
  Fe  Fe39  1  0.530918  0.679161  0.338931  1
  Fe  Fe40  1  0.767374  0.154149  0.371966  1
  Fe  Fe41  1  0.864958  0.345235  0.338990  1
  Fe  Fe42  1  0.814644  0.499766  0.355399  1
  Fe  Fe43  1  0.099997  0.320055  0.371701  1
  Fe  Fe44  1  0.197214  0.512043  0.338992  1
  Fe  Fe45  1  0.147701  0.666878  0.354784  1
  Fe  Fe46  1  0.434325  0.987597  0.372803  1
  Fe  Fe47  1  0.530140  0.179478  0.338914  1
  Fe  Fe48  1  0.481449  0.332417  0.355405  1
  Fe  Fe49  1  0.864569  0.845903  0.338721  1
  Fe  Fe50  1  0.814727  0.999684  0.355477  1
  Fe  Fe51  1  0.243872  0.857933  0.322633  1
  Fe  Fe52  1  0.196455  0.012301  0.339131  1
  Fe  Fe53  1  0.147029  0.166887  0.355099  1
  Fe  Fe54  1  0.481794  0.832496  0.355350  1
  Fe  Fe55  1  0.600389  0.570450  0.371754  1
  Fe  Fe56  1  0.267263  0.404403  0.372785  1
  Fe  Fe57  1  0.364088  0.595302  0.339187  1
  Fe  Fe58  1  0.600987  0.071680  0.372949  1
  Fe  Fe59  1  0.697122  0.262514  0.339202  1
  Fe  Fe60  1  0.648623  0.415918  0.355410  1
  Fe  Fe61  1  0.076069  0.271612  0.319758  1
  Fe  Fe62  1  0.029136  0.429509  0.339319  1
  Fe  Fe63  1  0.981673  0.583097  0.355104  1
  Fe  Fe64  1  0.410662  0.940833  0.322833  1
  Fe  Fe65  1  0.362430  0.095649  0.339500  1
  Fe  Fe66  1  0.315425  0.248439  0.355687  1
  Fe  Fe67  1  0.697640  0.762544  0.338957  1
  Fe  Fe68  1  0.649267  0.915233  0.355692  1
  Fe  Fe69  1  0.076511  0.772747  0.319650  1
  Fe  Fe70  1  0.029825  0.929309  0.339111  1
  Fe  Fe71  1  0.981275  0.083210  0.355354  1
  Fe  Fe72  1  0.315047  0.749423  0.355194  1
  Fe  Fe73  1  0.624803  0.618001  0.422079  1
  Fe  Fe74  1  0.291391  0.451847  0.422424  1
  Fe  Fe75  1  0.387061  0.642527  0.388897  1
  Fe  Fe76  1  0.624998  0.118517  0.422661  1
  Fe  Fe77  1  0.720425  0.309145  0.389064  1
  Fe  Fe78  1  0.672320  0.463616  0.405500  1
  Fe  Fe79  1  0.957951  0.284895  0.422135  1
  Fe  Fe80  1  0.053243  0.476170  0.389027  1
  Fe  Fe81  1  0.005562  0.630416  0.405266  1
  Fe  Fe82  1  0.291468  0.951652  0.422379  1
  Fe  Fe83  1  0.386721  0.142452  0.389337  1
  Fe  Fe84  1  0.338993  0.296722  0.405687  1
  Fe  Fe85  1  0.720940  0.808642  0.388989  1
  Fe  Fe86  1  0.672679  0.963387  0.405725  1
  Fe  Fe87  1  0.100590  0.820289  0.371353  1
  Fe  Fe88  1  0.053226  0.975989  0.388983  1
  Fe  Fe89  1  0.005267  0.130512  0.405514  1
  Fe  Fe90  1  0.339162  0.796631  0.405427  1
  Fe  Fe91  1  0.458128  0.534828  0.422117  1
  Fe  Fe92  1  0.124588  0.368200  0.422143  1
  Fe  Fe93  1  0.220153  0.559483  0.388825  1
  Fe  Fe94  1  0.458377  0.034991  0.422616  1
  Fe  Fe95  1  0.553706  0.225763  0.389128  1
  Fe  Fe96  1  0.505660  0.380193  0.405595  1
  Fe  Fe97  1  0.933717  0.237197  0.371704  1
  Fe  Fe98  1  0.886931  0.392517  0.388953  1
  Fe  Fe99  1  0.838866  0.547072  0.405452  1
  Fe  Fe100  1  0.267487  0.904358  0.372461  1
  Fe  Fe101  1  0.219592  0.059534  0.389044  1
  Fe  Fe102  1  0.171947  0.213619  0.405511  1
  Fe  Fe103  1  0.553967  0.725602  0.388906  1
  Fe  Fe104  1  0.506073  0.879826  0.405645  1
  Fe  Fe105  1  0.934062  0.737219  0.371375  1
  Fe  Fe106  1  0.887224  0.892253  0.388859  1
  Fe  Fe107  1  0.838886  0.047090  0.405629  1
  Fe  Fe108  1  0.172229  0.713568  0.405194  1
  Fe  Fe109  1  0.482186  0.582146  0.472277  1
  Fe  Fe110  1  0.148690  0.415730  0.472364  1
  Fe  Fe111  1  0.244022  0.606436  0.438890  1
  Fe  Fe112  1  0.482232  0.082355  0.472554  1
  Fe  Fe113  1  0.577421  0.273137  0.439157  1
  Fe  Fe114  1  0.529674  0.427673  0.455691  1
  Fe  Fe115  1  0.815446  0.249135  0.472451  1
  Fe  Fe116  1  0.910713  0.439802  0.438998  1
  Fe  Fe117  1  0.863056  0.594206  0.455609  1
  Fe  Fe118  1  0.148758  0.915437  0.472181  1
  Fe  Fe119  1  0.243801  0.106508  0.439103  1
  Fe  Fe120  1  0.196110  0.261109  0.455685  1
  Fe  Fe121  1  0.577708  0.772698  0.438995  1
  Fe  Fe122  1  0.529940  0.927374  0.455736  1
  Fe  Fe123  1  0.958207  0.784523  0.421916  1
  Fe  Fe124  1  0.910817  0.939552  0.438945  1
  Fe  Fe125  1  0.862963  0.094400  0.455737  1
  Fe  Fe126  1  0.196351  0.760779  0.455447  1
  Fe  Fe127  1  0.315427  0.499034  0.472387  1
  Fe  Fe128  1  0.982039  0.332438  0.472384  1
  Fe  Fe129  1  0.077228  0.523242  0.438973  1
  Fe  Fe130  1  0.315473  0.998937  0.472395  1
  Fe  Fe131  1  0.410614  0.189822  0.439239  1
  Fe  Fe132  1  0.362938  0.344365  0.455739  1
  Fe  Fe133  1  0.791449  0.201650  0.422269  1
  Fe  Fe134  1  0.744084  0.356481  0.439072  1
  Fe  Fe135  1  0.696408  0.510913  0.455639  1
  Fe  Fe136  1  0.124737  0.867940  0.421946  1
  Fe  Fe137  1  0.077147  0.023140  0.438993  1
  Fe  Fe138  1  0.029470  0.177808  0.455677  1
  Fe  Fe139  1  0.410846  0.689552  0.438927  1
  Fe  Fe140  1  0.363143  0.844050  0.455573  1
  Fe  Fe141  1  0.791622  0.701165  0.422045  1
  Fe  Fe142  1  0.744396  0.856047  0.439013  1
  Fe  Fe143  1  0.696573  0.010831  0.455797  1
  Fe  Fe144  1  0.029696  0.677507  0.455501  1
  Fe  Fe145  1  0.339439  0.546217  0.522417  1
  Fe  Fe146  1  0.006085  0.379847  0.522623  1
  Fe  Fe147  1  0.101303  0.570331  0.489070  1
  Fe  Fe148  1  0.339384  0.046327  0.522410  1
  Fe  Fe149  1  0.434546  0.237206  0.489243  1
  Fe  Fe150  1  0.386923  0.391721  0.505836  1
  Fe  Fe151  1  0.672809  0.213114  0.522613  1
  Fe  Fe152  1  0.768038  0.403766  0.489191  1
  Fe  Fe153  1  0.720492  0.558137  0.505785  1
  Fe  Fe154  1  0.006125  0.879386  0.522311  1
  Fe  Fe155  1  0.101154  0.070441  0.489063  1
  Fe  Fe156  1  0.053478  0.225209  0.505817  1
  Fe  Fe157  1  0.434772  0.736822  0.489010  1
  Fe  Fe158  1  0.387119  0.891461  0.505674  1
  Fe  Fe159  1  0.815639  0.748640  0.472289  1
  Fe  Fe160  1  0.768216  0.903426  0.489110  1
  Fe  Fe161  1  0.720488  0.058260  0.505860  1
  Fe  Fe162  1  0.053717  0.724782  0.505671  1
  Fe  Fe163  1  0.172754  0.463055  0.522561  1
  Fe  Fe164  1  0.839438  0.296555  0.522652  1
  Fe  Fe165  1  0.934697  0.487026  0.489137  1
  Fe  Fe166  1  0.172696  0.962853  0.522275  1
  Fe  Fe167  1  0.267789  0.153869  0.489155  1
  Fe  Fe168  1  0.220142  0.308502  0.505831  1
  Fe  Fe169  1  0.648878  0.165802  0.472584  1
  Fe  Fe170  1  0.601317  0.320503  0.489231  1
  Fe  Fe171  1  0.553730  0.474925  0.505798  1
  Fe  Fe172  1  0.982198  0.831993  0.472178  1
  Fe  Fe173  1  0.934676  0.986915  0.489044  1
  Fe  Fe174  1  0.886961  0.141776  0.505827  1
  Fe  Fe175  1  0.267988  0.653601  0.488992  1
  Fe  Fe176  1  0.220364  0.808120  0.505593  1
  Fe  Fe177  1  0.648939  0.665337  0.472289  1
  Fe  Fe178  1  0.601558  0.820083  0.489089  1
  Fe  Fe179  1  0.553866  0.974827  0.505800  1
  Fe  Fe180  1  0.887156  0.641429  0.505759  1
  Fe  Fe181  1  0.196800  0.510378  0.572783  1
  Fe  Fe182  1  0.863434  0.344067  0.572951  1
  Fe  Fe183  1  0.958797  0.534251  0.539318  1
  Fe  Fe184  1  0.196530  0.010228  0.572268  1
  Fe  Fe185  1  0.291763  0.201253  0.539257  1
  Fe  Fe186  1  0.244090  0.355797  0.555978  1
  Fe  Fe187  1  0.529994  0.176963  0.572568  1
  Fe  Fe188  1  0.625307  0.367836  0.539378  1
  Fe  Fe189  1  0.577784  0.522103  0.555882  1
  Fe  Fe190  1  0.863571  0.843598  0.572724  1
  Fe  Fe191  1  0.958599  0.034346  0.539133  1
  Fe  Fe192  1  0.910918  0.189091  0.555927  1
  Fe  Fe193  1  0.291964  0.700933  0.539086  1
  Fe  Fe194  1  0.244316  0.855535  0.555655  1
  Fe  Fe195  1  0.672975  0.712666  0.522415  1
  Fe  Fe196  1  0.625520  0.867544  0.539201  1
  Fe  Fe197  1  0.577840  0.022229  0.555856  1
  Fe  Fe198  1  0.911240  0.688640  0.555882  1
  Fe  Fe199  1  0.030183  0.427234  0.572930  1
  Fe  Fe200  1  0.696748  0.260362  0.572682  1
  Fe  Fe201  1  0.792112  0.451044  0.539381  1
  Fe  Fe202  1  0.029947  0.926725  0.572309  1
  Fe  Fe203  1  0.125120  0.117857  0.539148  1
  Fe  Fe204  1  0.077382  0.272574  0.555971  1
  Fe  Fe205  1  0.506115  0.129719  0.522549  1
  Fe  Fe206  1  0.458526  0.284555  0.539336  1
  Fe  Fe207  1  0.410854  0.438994  0.555939  1
  Fe  Fe208  1  0.839625  0.796059  0.522489  1
  Fe  Fe209  1  0.792171  0.950857  0.539233  1
  Fe  Fe210  1  0.744470  0.105577  0.555951  1
  Fe  Fe211  1  0.125394  0.617542  0.539194  1
  Fe  Fe212  1  0.077642  0.772134  0.555794  1
  Fe  Fe213  1  0.506194  0.629417  0.522371  1
  Fe  Fe214  1  0.458765  0.784224  0.539098  1
  Fe  Fe215  1  0.411066  0.938942  0.555729  1
  Fe  Fe216  1  0.744591  0.605309  0.555909  1
  Fe  Fe217  1  0.054314  0.474690  0.623401  1
  Fe  Fe218  1  0.720676  0.307415  0.622710  1
  Fe  Fe219  1  0.816398  0.498238  0.589656  1
  Fe  Fe220  1  0.053659  0.973477  0.622107  1
  Fe  Fe221  1  0.149130  0.165267  0.589282  1
  Fe  Fe222  1  0.101118  0.319806  0.606138  1
  Fe  Fe223  1  0.387091  0.140605  0.622379  1
  Fe  Fe224  1  0.482503  0.331993  0.589503  1
  Fe  Fe225  1  0.434680  0.486173  0.606026  1
  Fe  Fe226  1  0.720962  0.807483  0.622382  1
  Fe  Fe227  1  0.816320  0.998220  0.589445  1
  Fe  Fe228  1  0.768490  0.152657  0.606076  1
  Fe  Fe229  1  0.149528  0.664892  0.589320  1
  Fe  Fe230  1  0.101298  0.819666  0.605878  1
  Fe  Fe231  1  0.530143  0.676702  0.572375  1
  Fe  Fe232  1  0.482770  0.831948  0.589180  1
  Fe  Fe233  1  0.435182  0.986193  0.605818  1
  Fe  Fe234  1  0.768778  0.652384  0.605979  1
  Fe  Fe235  1  0.887591  0.391649  0.623606  1
  Fe  Fe236  1  0.553594  0.224183  0.622502  1
  Fe  Fe237  1  0.649375  0.415197  0.589601  1
  Fe  Fe238  1  0.887427  0.891288  0.623258  1
  Fe  Fe239  1  0.982621  0.081707  0.589254  1
  Fe  Fe240  1  0.934715  0.236440  0.605970  1
  Fe  Fe241  1  0.363292  0.093592  0.572424  1
  Fe  Fe242  1  0.315751  0.248651  0.589430  1
  Fe  Fe243  1  0.267829  0.402981  0.606093  1
  Fe  Fe244  1  0.696998  0.759997  0.572464  1
  Fe  Fe245  1  0.649608  0.915138  0.589350  1
  Fe  Fe246  1  0.601860  0.069411  0.605922  1
  Fe  Fe247  1  0.983039  0.581449  0.589521  1
  Fe  Fe248  1  0.935207  0.735956  0.605905  1
  Fe  Fe249  1  0.363391  0.593374  0.572370  1
  Fe  Fe250  1  0.315895  0.748572  0.589160  1
  Fe  Fe251  1  0.268171  0.903074  0.605639  1
  Fe  Fe252  1  0.601873  0.569208  0.605880  1
  Fe  Fe253  1  0.911314  0.439838  0.675234  1
  Fe  Fe254  1  0.576657  0.270506  0.672383  1
  Fe  Fe255  1  0.673619  0.462743  0.639883  1
  Fe  Fe256  1  0.911014  0.938731  0.674814  1
  Fe  Fe257  1  0.006330  0.129711  0.639323  1
  Fe  Fe258  1  0.958409  0.282923  0.656019  1
  Fe  Fe259  1  0.243931  0.103860  0.672080  1
  Fe  Fe260  1  0.339820  0.296192  0.639751  1
  Fe  Fe261  1  0.291375  0.449679  0.656041  1
  Fe  Fe262  1  0.577360  0.771751  0.672159  1
  Fe  Fe263  1  0.673879  0.962678  0.639638  1
  Fe  Fe264  1  0.625322  0.116852  0.655837  1
  Fe  Fe265  1  0.007064  0.629057  0.639650  1
  Fe  Fe266  1  0.958794  0.783044  0.655798  1
  Fe  Fe267  1  0.387316  0.640556  0.622023  1
  Fe  Fe268  1  0.339432  0.797186  0.639245  1
  Fe  Fe269  1  0.292865  0.949360  0.655762  1
  Fe  Fe270  1  0.626027  0.616716  0.655603  1
  Fe  Fe271  1  0.743998  0.354223  0.672496  1
  Fe  Fe272  1  0.410271  0.186934  0.672186  1
  Fe  Fe273  1  0.506902  0.379475  0.639843  1
  Fe  Fe274  1  0.744457  0.854162  0.672221  1
  Fe  Fe275  1  0.841018  0.045202  0.639901  1
  Fe  Fe276  1  0.792248  0.199375  0.656210  1
  Fe  Fe277  1  0.220538  0.057253  0.622185  1
  Fe  Fe278  1  0.173469  0.212660  0.639554  1
  Fe  Fe279  1  0.123714  0.366754  0.656214  1
  Fe  Fe280  1  0.554128  0.724433  0.622171  1
  Fe  Fe281  1  0.507427  0.879591  0.639497  1
  Fe  Fe282  1  0.458778  0.033085  0.655977  1
  Fe  Fe283  1  0.841209  0.545171  0.640036  1
  Fe  Fe284  1  0.791948  0.700059  0.655881  1
  Fe  Fe285  1  0.220867  0.557896  0.623081  1
  Fe  Fe286  1  0.173737  0.712761  0.639456  1
  Fe  Fe287  1  0.124316  0.866547  0.656148  1
  Fe  Fe288  1  0.458116  0.533294  0.656057  1
  Fe  Fe289  1  0.763800  0.398029  0.721345  1
  Fe  Fe290  1  0.425524  0.229271  0.721716  1
  Fe  Fe291  1  0.533875  0.428544  0.690244  1
  Fe  Fe292  1  0.763604  0.897076  0.721205  1
  Fe  Fe293  1  0.868436  0.093309  0.690065  1
  Fe  Fe294  1  0.812374  0.246504  0.705708  1
  Fe  Fe295  1  0.088388  0.060197  0.720802  1
  Fe  Fe296  1  0.202412  0.260698  0.689803  1
  Fe  Fe297  1  0.144555  0.410328  0.705462  1
  Fe  Fe298  1  0.421636  0.728708  0.720747  1
  Fe  Fe299  1  0.534659  0.928075  0.690038  1
  Fe  Fe300  1  0.477943  0.080702  0.705725  1
  Fe  Fe301  1  0.862842  0.594716  0.689474  1
  Fe  Fe302  1  0.811078  0.746796  0.705577  1
  Fe  Fe303  1  0.248537  0.607468  0.673106  1
  Fe  Fe304  1  0.202772  0.759864  0.689641  1
  Fe  Fe305  1  0.141938  0.914401  0.705454  1
  Fe  Fe306  1  0.471616  0.582800  0.705431  1
  Fe  Fe307  1  0.593926  0.313668  0.721760  1
  Fe  Fe308  1  0.256296  0.145183  0.721766  1
  Fe  Fe309  1  0.368058  0.344831  0.690075  1
  Fe  Fe310  1  0.591488  0.813280  0.721775  1
  Fe  Fe311  1  0.696621  0.012471  0.689344  1
  Fe  Fe312  1  0.646317  0.163447  0.705582  1
  Fe  Fe313  1  0.080195  0.021158  0.670731  1
  Fe  Fe314  1  0.034523  0.177038  0.689745  1
  Fe  Fe315  1  0.981594  0.325383  0.705538  1
  Fe  Fe316  1  0.414880  0.689300  0.670568  1
  Fe  Fe317  1  0.366511  0.845307  0.689927  1
  Fe  Fe318  1  0.311509  0.996781  0.705418  1
  Fe  Fe319  1  0.693798  0.513238  0.689626  1
  Fe  Fe320  1  0.643164  0.664184  0.705389  1
  Fe  Fe321  1  0.081928  0.523935  0.673607  1
  Fe  Fe322  1  0.030770  0.677263  0.689174  1
  Fe  Fe323  1  0.982707  0.825054  0.705365  1
  Fe  Fe324  1  0.310339  0.494359  0.705231  1
