# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.51361639
_cell_length_b   11.51314332
_cell_length_c   49.92312913
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6584.53427241
_cell_formula_units_Z   252
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  0.882006  0.216417  0.330288  1
  Fe  Fe2  1  0.215653  0.882491  0.330473  1
  Fe  Fe3  1  0.275762  0.271783  0.285144  1
  Fe  Fe4  1  0.635902  0.637404  0.265402  1
  Fe  Fe5  1  0.604354  0.938303  0.284921  1
  Fe  Fe6  1  0.577841  0.245943  0.308127  1
  Fe  Fe7  1  0.941420  0.605634  0.284952  1
  Fe  Fe8  1  0.911871  0.912755  0.308701  1
  Fe  Fe9  1  0.243667  0.580071  0.307991  1
  Fe  Fe10  1  0.105577  0.441558  0.284935  1
  Fe  Fe11  1  0.439902  0.106642  0.284996  1
  Fe  Fe12  1  0.412867  0.410655  0.308295  1
  Fe  Fe13  1  0.772572  0.772998  0.285650  1
  Fe  Fe14  1  0.745095  0.079062  0.308695  1
  Fe  Fe15  1  0.715594  0.382620  0.330325  1
  Fe  Fe16  1  0.079516  0.744385  0.307937  1
  Fe  Fe17  1  0.134764  0.136350  0.265366  1
  Fe  Fe18  1  0.382099  0.715749  0.330469  1
  Fe  Fe19  1  0.911361  0.411444  0.307129  1
  Fe  Fe20  1  0.246070  0.077581  0.308390  1
  Fe  Fe21  1  0.304154  0.468161  0.265320  1
  Fe  Fe22  1  0.577211  0.746076  0.308578  1
  Fe  Fe23  1  0.636368  0.139060  0.264907  1
  Fe  Fe24  1  0.606513  0.439747  0.285173  1
  Fe  Fe25  1  0.970347  0.802751  0.264683  1
  Fe  Fe26  1  0.939086  0.110944  0.285548  1
  Fe  Fe27  1  0.276924  0.776369  0.285046  1
  Fe  Fe28  1  0.078221  0.247009  0.308401  1
  Fe  Fe29  1  0.411111  0.911615  0.307340  1
  Fe  Fe30  1  0.382446  0.215449  0.330368  1
  Fe  Fe31  1  0.746361  0.577596  0.308367  1
  Fe  Fe32  1  0.803286  0.970094  0.264228  1
  Fe  Fe33  1  0.775633  0.279298  0.284633  1
  Fe  Fe34  1  0.048801  0.549125  0.330277  1
  Fe  Fe35  1  0.110128  0.939127  0.285361  1
  Fe  Fe36  1  0.438890  0.608656  0.285312  1
  Fe  Fe37  1  0.790928  0.124625  0.397189  1
  Fe  Fe38  1  0.124157  0.791173  0.397175  1
  Fe  Fe39  1  0.185363  0.185538  0.352833  1
  Fe  Fe40  1  0.548508  0.548872  0.330758  1
  Fe  Fe41  1  0.518237  0.852200  0.352913  1
  Fe  Fe42  1  0.488044  0.154991  0.374968  1
  Fe  Fe43  1  0.852254  0.518551  0.352742  1
  Fe  Fe44  1  0.821465  0.821698  0.375082  1
  Fe  Fe45  1  0.154640  0.488380  0.374919  1
  Fe  Fe46  1  0.018462  0.352490  0.352737  1
  Fe  Fe47  1  0.352063  0.018735  0.352829  1
  Fe  Fe48  1  0.321460  0.321635  0.374965  1
  Fe  Fe49  1  0.685253  0.685268  0.352952  1
  Fe  Fe50  1  0.654704  0.988386  0.375064  1
  Fe  Fe51  1  0.624336  0.291086  0.397190  1
  Fe  Fe52  1  0.988142  0.654867  0.374936  1
  Fe  Fe53  1  0.048601  0.049072  0.330623  1
  Fe  Fe54  1  0.290778  0.624494  0.397180  1
  Fe  Fe55  1  0.821453  0.321649  0.374840  1
  Fe  Fe56  1  0.154702  0.988380  0.374977  1
  Fe  Fe57  1  0.215580  0.382393  0.330580  1
  Fe  Fe58  1  0.487909  0.654954  0.375030  1
  Fe  Fe59  1  0.548776  0.048417  0.330650  1
  Fe  Fe60  1  0.518672  0.352061  0.352872  1
  Fe  Fe61  1  0.882038  0.715718  0.330691  1
  Fe  Fe62  1  0.851805  0.019051  0.352849  1
  Fe  Fe63  1  0.185179  0.685563  0.352732  1
  Fe  Fe64  1  0.988030  0.155240  0.374943  1
  Fe  Fe65  1  0.321261  0.821673  0.374926  1
  Fe  Fe66  1  0.290897  0.124552  0.397221  1
  Fe  Fe67  1  0.654951  0.488157  0.374997  1
  Fe  Fe68  1  0.715120  0.882223  0.330703  1
  Fe  Fe69  1  0.685235  0.185732  0.352711  1
  Fe  Fe70  1  0.957565  0.457750  0.397169  1
  Fe  Fe71  1  0.018642  0.852047  0.352763  1
  Fe  Fe72  1  0.351609  0.518854  0.352753  1
  Fe  Fe73  1  0.699420  0.033040  0.463828  1
  Fe  Fe74  1  0.032746  0.699650  0.463806  1
  Fe  Fe75  1  0.093721  0.094070  0.419398  1
  Fe  Fe76  1  0.457552  0.457825  0.397212  1
  Fe  Fe77  1  0.426971  0.760640  0.419403  1
  Fe  Fe78  1  0.396537  0.063523  0.441621  1
  Fe  Fe79  1  0.760460  0.427219  0.419383  1
  Fe  Fe80  1  0.729961  0.730165  0.441634  1
  Fe  Fe81  1  0.063229  0.396822  0.441598  1
  Fe  Fe82  1  0.927052  0.260680  0.419374  1
  Fe  Fe83  1  0.260317  0.927320  0.419392  1
  Fe  Fe84  1  0.229907  0.230209  0.441615  1
  Fe  Fe85  1  0.593769  0.593937  0.419414  1
  Fe  Fe86  1  0.563225  0.896850  0.441632  1
  Fe  Fe87  1  0.532733  0.199686  0.463818  1
  Fe  Fe88  1  0.896605  0.563444  0.441607  1
  Fe  Fe89  1  0.957603  0.957960  0.397211  1
  Fe  Fe90  1  0.199387  0.532985  0.463799  1
  Fe  Fe91  1  0.729929  0.230163  0.441608  1
  Fe  Fe92  1  0.063234  0.896871  0.441608  1
  Fe  Fe93  1  0.124254  0.291224  0.397200  1
  Fe  Fe94  1  0.396545  0.563488  0.441600  1
  Fe  Fe95  1  0.457474  0.957833  0.397249  1
  Fe  Fe96  1  0.427078  0.260674  0.419398  1
  Fe  Fe97  1  0.791028  0.624405  0.397242  1
  Fe  Fe98  1  0.760452  0.927415  0.419439  1
  Fe  Fe99  1  0.093688  0.593951  0.419372  1
  Fe  Fe100  1  0.896601  0.063570  0.441618  1
  Fe  Fe101  1  0.229838  0.730150  0.441591  1
  Fe  Fe102  1  0.199392  0.033030  0.463814  1
  Fe  Fe103  1  0.563264  0.396804  0.441605  1
  Fe  Fe104  1  0.624248  0.791139  0.397278  1
  Fe  Fe105  1  0.593722  0.094037  0.419415  1
  Fe  Fe106  1  0.866089  0.366308  0.463807  1
  Fe  Fe107  1  0.927135  0.760665  0.419412  1
  Fe  Fe108  1  0.260375  0.427343  0.419382  1
  Fe  Fe109  1  0.607918  0.941527  0.530422  1
  Fe  Fe110  1  0.941275  0.608146  0.530424  1
  Fe  Fe111  1  0.002269  0.002541  0.486028  1
  Fe  Fe112  1  0.366072  0.366348  0.463809  1
  Fe  Fe113  1  0.335556  0.669148  0.486005  1
  Fe  Fe114  1  0.305069  0.972015  0.508218  1
  Fe  Fe115  1  0.668915  0.335832  0.486019  1
  Fe  Fe116  1  0.638416  0.638651  0.508211  1
  Fe  Fe117  1  0.971765  0.305357  0.508231  1
  Fe  Fe118  1  0.835597  0.169199  0.486029  1
  Fe  Fe119  1  0.168902  0.835833  0.486012  1
  Fe  Fe120  1  0.138428  0.138712  0.508232  1
  Fe  Fe121  1  0.502243  0.502490  0.486011  1
  Fe  Fe122  1  0.471733  0.805324  0.508209  1
  Fe  Fe123  1  0.441237  0.108217  0.530433  1
  Fe  Fe124  1  0.805089  0.471986  0.508219  1
  Fe  Fe125  1  0.866115  0.866369  0.463826  1
  Fe  Fe126  1  0.107941  0.441515  0.530439  1
  Fe  Fe127  1  0.638409  0.138706  0.508231  1
  Fe  Fe128  1  0.971776  0.805336  0.508222  1
  Fe  Fe129  1  0.032749  0.199702  0.463815  1
  Fe  Fe130  1  0.305079  0.472002  0.508221  1
  Fe  Fe131  1  0.366030  0.866327  0.463806  1
  Fe  Fe132  1  0.335569  0.169203  0.486026  1
  Fe  Fe133  1  0.699434  0.532962  0.463809  1
  Fe  Fe134  1  0.668926  0.835850  0.486024  1
  Fe  Fe135  1  0.002256  0.502481  0.486015  1
  Fe  Fe136  1  0.805108  0.972038  0.508231  1
  Fe  Fe137  1  0.138421  0.638642  0.508215  1
  Fe  Fe138  1  0.107944  0.941515  0.530429  1
  Fe  Fe139  1  0.471734  0.305363  0.508228  1
  Fe  Fe140  1  0.532736  0.699653  0.463809  1
  Fe  Fe141  1  0.502227  0.002524  0.486023  1
  Fe  Fe142  1  0.774585  0.274873  0.530438  1
  Fe  Fe143  1  0.835608  0.669153  0.486019  1
  Fe  Fe144  1  0.168916  0.335858  0.486022  1
  Fe  Fe145  1  0.516410  0.849946  0.596976  1
  Fe  Fe146  1  0.849692  0.516714  0.597018  1
  Fe  Fe147  1  0.910804  0.911020  0.552628  1
  Fe  Fe148  1  0.274592  0.274893  0.530445  1
  Fe  Fe149  1  0.244105  0.577627  0.552639  1
  Fe  Fe150  1  0.213625  0.880456  0.574822  1
  Fe  Fe151  1  0.577387  0.244404  0.552643  1
  Fe  Fe152  1  0.546863  0.547128  0.574847  1
  Fe  Fe153  1  0.880306  0.213931  0.574854  1
  Fe  Fe154  1  0.744103  0.077731  0.552633  1
  Fe  Fe155  1  0.077464  0.744282  0.552624  1
  Fe  Fe156  1  0.046995  0.047234  0.574848  1
  Fe  Fe157  1  0.410735  0.411031  0.552653  1
  Fe  Fe158  1  0.380270  0.713716  0.574826  1
  Fe  Fe159  1  0.349765  0.016717  0.597000  1
  Fe  Fe160  1  0.713520  0.380573  0.574850  1
  Fe  Fe161  1  0.774605  0.774835  0.530419  1
  Fe  Fe162  1  0.016514  0.350118  0.597060  1
  Fe  Fe163  1  0.546921  0.047236  0.574828  1
  Fe  Fe164  1  0.880288  0.713805  0.574819  1
  Fe  Fe165  1  0.941287  0.108222  0.530442  1
  Fe  Fe166  1  0.213632  0.380585  0.574889  1
  Fe  Fe167  1  0.274587  0.774799  0.530416  1
  Fe  Fe168  1  0.244101  0.077719  0.552633  1
  Fe  Fe169  1  0.607895  0.441505  0.530427  1
  Fe  Fe170  1  0.577405  0.744296  0.552605  1
  Fe  Fe171  1  0.910763  0.411029  0.552637  1
  Fe  Fe172  1  0.713616  0.880516  0.574812  1
  Fe  Fe173  1  0.046989  0.547149  0.574856  1
  Fe  Fe174  1  0.016544  0.849925  0.597007  1
  Fe  Fe175  1  0.380244  0.213963  0.574865  1
  Fe  Fe176  1  0.441241  0.608138  0.530418  1
  Fe  Fe177  1  0.410746  0.910988  0.552609  1
  Fe  Fe178  1  0.683062  0.183454  0.597035  1
  Fe  Fe179  1  0.744063  0.577647  0.552613  1
  Fe  Fe180  1  0.077460  0.244411  0.552651  1
  Fe  Fe181  1  0.425141  0.758808  0.663566  1
  Fe  Fe182  1  0.758666  0.425530  0.663693  1
  Fe  Fe183  1  0.819246  0.819475  0.619194  1
  Fe  Fe184  1  0.183129  0.183470  0.597055  1
  Fe  Fe185  1  0.152623  0.486169  0.619394  1
  Fe  Fe186  1  0.122288  0.788904  0.641404  1
  Fe  Fe187  1  0.485876  0.153005  0.619256  1
  Fe  Fe188  1  0.455202  0.455519  0.641579  1
  Fe  Fe189  1  0.789035  0.122410  0.641399  1
  Fe  Fe190  1  0.652689  0.986197  0.619213  1
  Fe  Fe191  1  0.986048  0.652693  0.619246  1
  Fe  Fe192  1  0.955592  0.955728  0.641345  1
  Fe  Fe193  1  0.319164  0.319577  0.619381  1
  Fe  Fe194  1  0.288831  0.621934  0.641565  1
  Fe  Fe195  1  0.258818  0.925699  0.663532  1
  Fe  Fe196  1  0.621950  0.289328  0.641496  1
  Fe  Fe197  1  0.683020  0.683219  0.596992  1
  Fe  Fe198  1  0.925463  0.259454  0.663628  1
  Fe  Fe199  1  0.455562  0.955889  0.641352  1
  Fe  Fe200  1  0.788495  0.622274  0.641410  1
  Fe  Fe201  1  0.849836  0.016766  0.597016  1
  Fe  Fe202  1  0.122151  0.289109  0.641567  1
  Fe  Fe203  1  0.183174  0.683159  0.597051  1
  Fe  Fe204  1  0.152648  0.986247  0.619246  1
  Fe  Fe205  1  0.516346  0.350095  0.597087  1
  Fe  Fe206  1  0.485844  0.652537  0.619290  1
  Fe  Fe207  1  0.819226  0.319688  0.619231  1
  Fe  Fe208  1  0.621933  0.788712  0.641280  1
  Fe  Fe209  1  0.955651  0.455787  0.641426  1
  Fe  Fe210  1  0.925421  0.758782  0.663456  1
  Fe  Fe211  1  0.288541  0.122552  0.641423  1
  Fe  Fe212  1  0.349706  0.516604  0.597096  1
  Fe  Fe213  1  0.319353  0.819363  0.619179  1
  Fe  Fe214  1  0.592130  0.092236  0.663582  1
  Fe  Fe215  1  0.652387  0.486250  0.619317  1
  Fe  Fe216  1  0.986144  0.153012  0.619289  1
  Fe  Fe217  1  0.338140  0.671254  0.729437  1
  Fe  Fe218  1  0.670819  0.337430  0.729550  1
  Fe  Fe219  1  0.727702  0.730403  0.685849  1
  Fe  Fe220  1  0.091927  0.092354  0.663862  1
  Fe  Fe221  1  0.062814  0.396614  0.686868  1
  Fe  Fe222  1  0.033587  0.698504  0.708929  1
  Fe  Fe223  1  0.394603  0.063394  0.685994  1
  Fe  Fe224  1  0.364402  0.364760  0.709095  1
  Fe  Fe225  1  0.701862  0.029903  0.708748  1
  Fe  Fe226  1  0.563271  0.894396  0.685844  1
  Fe  Fe227  1  0.895711  0.561808  0.685880  1
  Fe  Fe228  1  0.867376  0.868341  0.709053  1
  Fe  Fe229  1  0.229475  0.229514  0.686790  1
  Fe  Fe230  1  0.198225  0.530462  0.709505  1
  Fe  Fe231  1  0.168582  0.839891  0.729448  1
  Fe  Fe232  1  0.530691  0.201077  0.708996  1
  Fe  Fe233  1  0.591390  0.591712  0.663951  1
  Fe  Fe234  1  0.838058  0.168512  0.729370  1
  Fe  Fe235  1  0.367737  0.869043  0.708734  1
  Fe  Fe236  1  0.698153  0.534420  0.709184  1
  Fe  Fe237  1  0.758750  0.925318  0.663683  1
  Fe  Fe238  1  0.035228  0.201006  0.709334  1
  Fe  Fe239  1  0.091835  0.591982  0.663981  1
  Fe  Fe240  1  0.061453  0.896621  0.686023  1
  Fe  Fe241  1  0.425112  0.258486  0.663816  1
  Fe  Fe242  1  0.396049  0.561045  0.686416  1
  Fe  Fe243  1  0.728628  0.228582  0.685460  1
  Fe  Fe244  1  0.534820  0.700097  0.709228  1
  Fe  Fe245  1  0.869932  0.369060  0.709273  1
  Fe  Fe246  1  0.835518  0.672581  0.728889  1
  Fe  Fe247  1  0.198714  0.036220  0.709183  1
  Fe  Fe248  1  0.258092  0.425239  0.663915  1
  Fe  Fe249  1  0.228739  0.728833  0.685490  1
  Fe  Fe250  1  0.506860  0.002761  0.729101  1
  Fe  Fe251  1  0.561121  0.396697  0.686400  1
  Fe  Fe252  1  0.897255  0.062036  0.686029  1
