# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95170916
_cell_length_b   12.64877330
_cell_length_c   47.02416875
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5444.9246958
_cell_formula_units_Z   216
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  0.623274  0.228873  0.314430  1
  Fe  Fe2  1  0.122439  0.228874  0.314423  1
  Fe  Fe3  1  0.059842  0.602812  0.298675  1
  Fe  Fe4  1  0.192133  0.867503  0.332729  1
  Fe  Fe5  1  0.560563  0.604236  0.298808  1
  Fe  Fe6  1  0.691072  0.865366  0.333578  1
  Fe  Fe7  1  0.153478  0.044505  0.323998  1
  Fe  Fe8  1  0.654299  0.041592  0.321842  1
  Fe  Fe9  1  0.590370  0.414822  0.306335  1
  Fe  Fe10  1  0.029029  0.792077  0.291671  1
  Fe  Fe11  1  0.091507  0.415720  0.306419  1
  Fe  Fe12  1  0.531222  0.795471  0.291965  1
  Fe  Fe13  1  0.407731  0.044480  0.323987  1
  Fe  Fe14  1  0.903992  0.041599  0.321843  1
  Fe  Fe15  1  0.841126  0.415720  0.306418  1
  Fe  Fe16  1  0.279750  0.792000  0.291672  1
  Fe  Fe17  1  0.341366  0.414811  0.306341  1
  Fe  Fe18  1  0.780985  0.795488  0.291969  1
  Fe  Fe19  1  0.370467  0.224116  0.313508  1
  Fe  Fe20  1  0.872942  0.229037  0.314332  1
  Fe  Fe21  1  0.809594  0.603434  0.298756  1
  Fe  Fe22  1  0.246822  0.977032  0.283505  1
  Fe  Fe23  1  0.310722  0.603410  0.298763  1
  Fe  Fe24  1  0.439066  0.866221  0.333013  1
  Fe  Fe25  1  0.327765  0.139054  0.362727  1
  Fe  Fe26  1  0.827028  0.137646  0.362099  1
  Fe  Fe27  1  0.760228  0.504176  0.346630  1
  Fe  Fe28  1  0.895718  0.775237  0.379494  1
  Fe  Fe29  1  0.260636  0.504182  0.346634  1
  Fe  Fe30  1  0.395841  0.775222  0.379492  1
  Fe  Fe31  1  0.863030  0.958284  0.371540  1
  Fe  Fe32  1  0.362013  0.958238  0.371937  1
  Fe  Fe33  1  0.293992  0.320670  0.354161  1
  Fe  Fe34  1  0.726953  0.686512  0.339442  1
  Fe  Fe35  1  0.794062  0.321293  0.354382  1
  Fe  Fe36  1  0.226130  0.686209  0.339319  1
  Fe  Fe37  1  0.112734  0.958248  0.371944  1
  Fe  Fe38  1  0.611712  0.958274  0.371532  1
  Fe  Fe39  1  0.543204  0.320672  0.354159  1
  Fe  Fe40  1  0.976828  0.686208  0.339318  1
  Fe  Fe41  1  0.043791  0.321297  0.354380  1
  Fe  Fe42  1  0.476340  0.686517  0.339442  1
  Fe  Fe43  1  0.076459  0.138730  0.362586  1
  Fe  Fe44  1  0.578714  0.138740  0.362591  1
  Fe  Fe45  1  0.510401  0.504119  0.346587  1
  Fe  Fe46  1  0.943943  0.866254  0.333021  1
  Fe  Fe47  1  0.010474  0.504264  0.346662  1
  Fe  Fe48  1  0.145876  0.775447  0.379317  1
  Fe  Fe49  1  0.032529  0.049094  0.410819  1
  Fe  Fe50  1  0.532701  0.049102  0.410820  1
  Fe  Fe51  1  0.463686  0.411203  0.394163  1
  Fe  Fe52  1  0.599904  0.683943  0.426606  1
  Fe  Fe53  1  0.963949  0.411712  0.394266  1
  Fe  Fe54  1  0.099935  0.684037  0.426458  1
  Fe  Fe55  1  0.566231  0.866799  0.418848  1
  Fe  Fe56  1  0.066384  0.866529  0.418894  1
  Fe  Fe57  1  -0.002463  0.229777  0.402138  1
  Fe  Fe58  1  0.429772  0.593146  0.386698  1
  Fe  Fe59  1  0.498245  0.229852  0.402198  1
  Fe  Fe60  1  0.929746  0.593393  0.386647  1
  Fe  Fe61  1  0.816541  0.866802  0.418854  1
  Fe  Fe62  1  0.316124  0.866528  0.418889  1
  Fe  Fe63  1  0.247721  0.229843  0.402194  1
  Fe  Fe64  1  0.679650  0.593141  0.386696  1
  Fe  Fe65  1  0.748367  0.229783  0.402144  1
  Fe  Fe66  1  0.179899  0.593396  0.386649  1
  Fe  Fe67  1  0.782494  0.048891  0.410615  1
  Fe  Fe68  1  0.282724  0.049285  0.410938  1
  Fe  Fe69  1  0.213835  0.411367  0.394193  1
  Fe  Fe70  1  0.645652  0.774945  0.379742  1
  Fe  Fe71  1  0.713702  0.411355  0.394191  1
  Fe  Fe72  1  0.849810  0.684031  0.426520  1
  Fe  Fe73  1  0.736544  0.957497  0.458195  1
  Fe  Fe74  1  0.236547  0.957436  0.458287  1
  Fe  Fe75  1  0.167991  0.320485  0.441940  1
  Fe  Fe76  1  0.304339  0.593122  0.473918  1
  Fe  Fe77  1  0.668250  0.320470  0.441942  1
  Fe  Fe78  1  0.804196  0.593128  0.473919  1
  Fe  Fe79  1  0.270249  0.775059  0.466103  1
  Fe  Fe80  1  0.770367  0.775203  0.466121  1
  Fe  Fe81  1  0.702683  0.139347  0.450135  1
  Fe  Fe82  1  0.134052  0.502163  0.434118  1
  Fe  Fe83  1  0.202493  0.139429  0.450215  1
  Fe  Fe84  1  0.633817  0.501933  0.434117  1
  Fe  Fe85  1  0.520311  0.775193  0.466113  1
  Fe  Fe86  1  0.020297  0.775069  0.466111  1
  Fe  Fe87  1  0.952415  0.139340  0.450127  1
  Fe  Fe88  1  0.383916  0.501942  0.434119  1
  Fe  Fe89  1  0.452694  0.139436  0.450222  1
  Fe  Fe90  1  0.883885  0.502154  0.434116  1
  Fe  Fe91  1  0.486473  0.957461  0.458254  1
  Fe  Fe92  1  0.986606  0.957447  0.458252  1
  Fe  Fe93  1  0.918202  0.320619  0.441961  1
  Fe  Fe94  1  0.350064  0.684022  0.426518  1
  Fe  Fe95  1  0.418064  0.320385  0.441941  1
  Fe  Fe96  1  0.554276  0.593089  0.473940  1
  Fe  Fe97  1  0.440458  0.865871  0.505624  1
  Fe  Fe98  1  0.940533  0.865879  0.505635  1
  Fe  Fe99  1  0.872677  0.229928  0.489694  1
  Fe  Fe100  1  0.008783  0.502647  0.521539  1
  Fe  Fe101  1  0.372611  0.229900  0.489727  1
  Fe  Fe102  1  0.508880  0.502611  0.521543  1
  Fe  Fe103  1  0.974545  0.684133  0.513624  1
  Fe  Fe104  1  0.474612  0.684126  0.513613  1
  Fe  Fe105  1  0.406640  0.048001  0.497712  1
  Fe  Fe106  1  0.838436  0.411492  0.481741  1
  Fe  Fe107  1  0.906599  0.047978  0.497652  1
  Fe  Fe108  1  0.338405  0.411419  0.481740  1
  Fe  Fe109  1  0.224537  0.684078  0.513605  1
  Fe  Fe110  1  0.724641  0.684180  0.513632  1
  Fe  Fe111  1  0.656635  0.047998  0.497669  1
  Fe  Fe112  1  0.088475  0.411531  0.481747  1
  Fe  Fe113  1  0.156627  0.047981  0.497696  1
  Fe  Fe114  1  0.588389  0.411380  0.481734  1
  Fe  Fe115  1  0.190514  0.865839  0.505634  1
  Fe  Fe116  1  0.690480  0.865918  0.505612  1
  Fe  Fe117  1  0.622718  0.229899  0.489710  1
  Fe  Fe118  1  0.054247  0.593136  0.473902  1
  Fe  Fe119  1  0.122571  0.229932  0.489699  1
  Fe  Fe120  1  0.258860  0.502634  0.521556  1
  Fe  Fe121  1  0.144695  0.774744  0.553238  1
  Fe  Fe122  1  0.644727  0.774784  0.553234  1
  Fe  Fe123  1  0.576787  0.138629  0.537170  1
  Fe  Fe124  1  0.713242  0.411863  0.569025  1
  Fe  Fe125  1  0.076751  0.138652  0.537118  1
  Fe  Fe126  1  0.213282  0.411932  0.569120  1
  Fe  Fe127  1  0.679335  0.593764  0.561396  1
  Fe  Fe128  1  0.179079  0.593653  0.561384  1
  Fe  Fe129  1  0.110627  0.956336  0.545075  1
  Fe  Fe130  1  0.542872  0.320758  0.529327  1
  Fe  Fe131  1  0.610505  0.956388  0.545080  1
  Fe  Fe132  1  0.042959  0.320888  0.529330  1
  Fe  Fe133  1  0.929080  0.593753  0.561392  1
  Fe  Fe134  1  0.429261  0.593664  0.561387  1
  Fe  Fe135  1  0.360610  0.956375  0.545097  1
  Fe  Fe136  1  0.792929  0.320785  0.529324  1
  Fe  Fe137  1  0.860474  0.956349  0.545057  1
  Fe  Fe138  1  0.292891  0.320861  0.529333  1
  Fe  Fe139  1  0.894784  0.774886  0.553283  1
  Fe  Fe140  1  0.394658  0.774679  0.553209  1
  Fe  Fe141  1  0.326723  0.138629  0.537168  1
  Fe  Fe142  1  0.758791  0.502600  0.521532  1
  Fe  Fe143  1  0.826806  0.138631  0.537141  1
  Fe  Fe144  1  0.963208  0.411946  0.569056  1
  Fe  Fe145  1  0.849585  0.684854  0.601390  1
  Fe  Fe146  1  0.349271  0.684236  0.601232  1
  Fe  Fe147  1  0.280743  0.046921  0.584445  1
  Fe  Fe148  1  0.417407  0.320686  0.616324  1
  Fe  Fe149  1  0.780570  0.046925  0.584430  1
  Fe  Fe150  1  0.917420  0.320707  0.616319  1
  Fe  Fe151  1  0.383461  0.502489  0.608994  1
  Fe  Fe152  1  0.883281  0.502624  0.608942  1
  Fe  Fe153  1  0.814519  0.865162  0.592755  1
  Fe  Fe154  1  0.247055  0.229794  0.576619  1
  Fe  Fe155  1  0.314693  0.864939  0.592694  1
  Fe  Fe156  1  0.747168  0.229616  0.576648  1
  Fe  Fe157  1  0.633548  0.502620  0.608945  1
  Fe  Fe158  1  0.133258  0.502488  0.608992  1
  Fe  Fe159  1  0.064933  0.865156  0.592763  1
  Fe  Fe160  1  0.497000  0.229610  0.576653  1
  Fe  Fe161  1  0.564522  0.864945  0.592688  1
  Fe  Fe162  1  -0.002733  0.229803  0.576614  1
  Fe  Fe163  1  0.599649  0.684437  0.601284  1
  Fe  Fe164  1  0.099089  0.684420  0.601281  1
  Fe  Fe165  1  0.030607  0.046851  0.584331  1
  Fe  Fe166  1  0.463354  0.411928  0.569059  1
  Fe  Fe167  1  0.530714  0.047016  0.584487  1
  Fe  Fe168  1  0.667421  0.320716  0.616248  1
  Fe  Fe169  1  0.553369  0.592340  0.648947  1
  Fe  Fe170  1  0.052799  0.592342  0.648941  1
  Fe  Fe171  1  0.984773  0.955622  0.631800  1
  Fe  Fe172  1  0.120425  0.227186  0.663718  1
  Fe  Fe173  1  0.484793  0.955633  0.631886  1
  Fe  Fe174  1  0.621331  0.228991  0.663227  1
  Fe  Fe175  1  0.086754  0.409370  0.656489  1
  Fe  Fe176  1  0.586370  0.409473  0.656356  1
  Fe  Fe177  1  0.519948  0.774939  0.641036  1
  Fe  Fe178  1  0.951593  0.138491  0.623459  1
  Fe  Fe179  1  0.020198  0.776342  0.641388  1
  Fe  Fe180  1  0.451054  0.138437  0.623712  1
  Fe  Fe181  1  0.336336  0.409367  0.656491  1
  Fe  Fe182  1  0.836808  0.409484  0.656353  1
  Fe  Fe183  1  0.770146  0.776348  0.641386  1
  Fe  Fe184  1  0.200918  0.138475  0.623461  1
  Fe  Fe185  1  0.268964  0.774934  0.641034  1
  Fe  Fe186  1  0.701463  0.138447  0.623711  1
  Fe  Fe187  1  0.302955  0.592075  0.648925  1
  Fe  Fe188  1  0.803262  0.592705  0.648964  1
  Fe  Fe189  1  0.733957  0.955794  0.631949  1
  Fe  Fe190  1  0.167331  0.320517  0.616498  1
  Fe  Fe191  1  0.235775  0.955792  0.631959  1
  Fe  Fe192  1  0.369128  0.228112  0.663294  1
  Fe  Fe193  1  0.254709  0.495879  0.696906  1
  Fe  Fe194  1  0.754745  0.495982  0.696746  1
  Fe  Fe195  1  0.692257  0.872149  0.681634  1
  Fe  Fe196  1  0.813449  0.118218  0.711537  1
  Fe  Fe197  1  0.193593  0.872135  0.681641  1
  Fe  Fe198  1  0.318516  0.118180  0.711541  1
  Fe  Fe199  1  0.784918  0.306689  0.704056  1
  Fe  Fe200  1  0.285615  0.307373  0.704368  1
  Fe  Fe201  1  0.222830  0.682884  0.689015  1
  Fe  Fe202  1  0.654688  0.050263  0.670763  1
  Fe  Fe203  1  0.723847  0.684026  0.689109  1
  Fe  Fe204  1  0.157034  0.048781  0.669937  1
  Fe  Fe205  1  0.035376  0.307397  0.704369  1
  Fe  Fe206  1  0.535356  0.306594  0.704059  1
  Fe  Fe207  1  0.473607  0.682879  0.689022  1
  Fe  Fe208  1  0.905438  0.048790  0.669932  1
  Fe  Fe209  1  0.973719  0.684022  0.689107  1
  Fe  Fe210  1  0.409264  0.050239  0.670759  1
  Fe  Fe211  1  0.004455  0.495862  0.696832  1
  Fe  Fe212  1  0.504928  0.495831  0.696838  1
  Fe  Fe213  1  0.440540  0.867391  0.680565  1
  Fe  Fe214  1  0.872670  0.228148  0.663294  1
  Fe  Fe215  1  0.943071  0.872428  0.681689  1
  Fe  Fe216  1  0.065429  0.117102  0.711401  1
