# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.60950255
_cell_length_b   11.60693919
_cell_length_c   49.92950823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6694.31595408
_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  0.956192  0.456550  0.278589  1
  Fe  Fe2  1  0.289526  0.123216  0.278589  1
  Fe  Fe3  1  0.259554  0.426541  0.299578  1
  Fe  Fe4  1  0.622859  0.789883  0.278589  1
  Fe  Fe5  1  0.592887  0.093208  0.299578  1
  Fe  Fe6  1  0.562895  0.396554  0.321939  1
  Fe  Fe7  1  0.926221  0.759874  0.299578  1
  Fe  Fe8  1  0.896228  0.063221  0.321939  1
  Fe  Fe9  1  0.229561  0.729887  0.321939  1
  Fe  Fe10  1  0.122859  0.289883  0.278589  1
  Fe  Fe11  1  0.456192  0.956550  0.278589  1
  Fe  Fe12  1  0.426221  0.259874  0.299578  1
  Fe  Fe13  1  0.789526  0.623216  0.278589  1
  Fe  Fe14  1  0.759554  0.926541  0.299578  1
  Fe  Fe15  1  0.729561  0.229887  0.321939  1
  Fe  Fe16  1  0.092887  0.593208  0.299578  1
  Fe  Fe17  1  0.062895  0.896554  0.321939  1
  Fe  Fe18  1  0.396228  0.563221  0.321939  1
  Fe  Fe19  1  0.926221  0.259874  0.299578  1
  Fe  Fe20  1  0.259554  0.926541  0.299578  1
  Fe  Fe21  1  0.229561  0.229887  0.321939  1
  Fe  Fe22  1  0.592887  0.593208  0.299578  1
  Fe  Fe23  1  0.562895  0.896554  0.321939  1
  Fe  Fe24  1  0.622859  0.289883  0.278589  1
  Fe  Fe25  1  0.896228  0.563221  0.321939  1
  Fe  Fe26  1  0.956192  0.956550  0.278589  1
  Fe  Fe27  1  0.289526  0.623216  0.278589  1
  Fe  Fe28  1  0.062895  0.396554  0.321939  1
  Fe  Fe29  1  0.396228  0.063221  0.321939  1
  Fe  Fe30  1  0.456192  0.456550  0.278589  1
  Fe  Fe31  1  0.729561  0.729887  0.321939  1
  Fe  Fe32  1  0.789526  0.123216  0.278589  1
  Fe  Fe33  1  0.759554  0.426541  0.299578  1
  Fe  Fe34  1  0.122859  0.789883  0.278589  1
  Fe  Fe35  1  0.092887  0.093208  0.299578  1
  Fe  Fe36  1  0.426221  0.759874  0.299578  1
  Fe  Fe37  1  0.865793  0.366101  0.343947  1
  Fe  Fe38  1  0.199126  0.032768  0.343947  1
  Fe  Fe39  1  0.168759  0.335728  0.366390  1
  Fe  Fe40  1  0.532459  0.699435  0.343947  1
  Fe  Fe41  1  0.502092  0.002395  0.366390  1
  Fe  Fe42  1  0.471579  0.305203  0.388574  1
  Fe  Fe43  1  0.835425  0.669062  0.366390  1
  Fe  Fe44  1  0.804912  0.971870  0.388574  1
  Fe  Fe45  1  0.138246  0.638536  0.388574  1
  Fe  Fe46  1  0.032459  0.199435  0.343947  1
  Fe  Fe47  1  0.365793  0.866101  0.343947  1
  Fe  Fe48  1  0.335425  0.169062  0.366390  1
  Fe  Fe49  1  0.699126  0.532768  0.343947  1
  Fe  Fe50  1  0.668759  0.835728  0.366390  1
  Fe  Fe51  1  0.638246  0.138536  0.388574  1
  Fe  Fe52  1  0.002092  0.502395  0.366390  1
  Fe  Fe53  1  0.971579  0.805203  0.388574  1
  Fe  Fe54  1  0.304912  0.471870  0.388574  1
  Fe  Fe55  1  0.835425  0.169062  0.366390  1
  Fe  Fe56  1  0.168759  0.835728  0.366390  1
  Fe  Fe57  1  0.138246  0.138536  0.388574  1
  Fe  Fe58  1  0.502092  0.502395  0.366390  1
  Fe  Fe59  1  0.471579  0.805203  0.388574  1
  Fe  Fe60  1  0.532459  0.199435  0.343947  1
  Fe  Fe61  1  0.804912  0.471870  0.388574  1
  Fe  Fe62  1  0.865793  0.866101  0.343947  1
  Fe  Fe63  1  0.199126  0.532768  0.343947  1
  Fe  Fe64  1  0.971579  0.305203  0.388574  1
  Fe  Fe65  1  0.304912  0.971870  0.388574  1
  Fe  Fe66  1  0.365793  0.366101  0.343947  1
  Fe  Fe67  1  0.638246  0.638536  0.388574  1
  Fe  Fe68  1  0.699126  0.032768  0.343947  1
  Fe  Fe69  1  0.668759  0.335728  0.366390  1
  Fe  Fe70  1  0.032459  0.699435  0.343947  1
  Fe  Fe71  1  0.002092  0.002395  0.366390  1
  Fe  Fe72  1  0.335425  0.669062  0.366390  1
  Fe  Fe73  1  0.774472  0.274754  0.410912  1
  Fe  Fe74  1  0.107805  0.941420  0.410912  1
  Fe  Fe75  1  0.077319  0.244257  0.433159  1
  Fe  Fe76  1  0.441138  0.608087  0.410912  1
  Fe  Fe77  1  0.410652  0.910923  0.433159  1
  Fe  Fe78  1  0.380192  0.213787  0.455459  1
  Fe  Fe79  1  0.743985  0.577590  0.433159  1
  Fe  Fe80  1  0.713525  0.880454  0.455459  1
  Fe  Fe81  1  0.046859  0.547120  0.455459  1
  Fe  Fe82  1  0.941138  0.108087  0.410912  1
  Fe  Fe83  1  0.274472  0.774754  0.410912  1
  Fe  Fe84  1  0.243985  0.077590  0.433159  1
  Fe  Fe85  1  0.607805  0.441420  0.410912  1
  Fe  Fe86  1  0.577319  0.744257  0.433159  1
  Fe  Fe87  1  0.546859  0.047120  0.455459  1
  Fe  Fe88  1  0.910652  0.410923  0.433159  1
  Fe  Fe89  1  0.880192  0.713787  0.455459  1
  Fe  Fe90  1  0.213525  0.380454  0.455459  1
  Fe  Fe91  1  0.743985  0.077590  0.433159  1
  Fe  Fe92  1  0.077319  0.744257  0.433159  1
  Fe  Fe93  1  0.046859  0.047120  0.455459  1
  Fe  Fe94  1  0.410652  0.410923  0.433159  1
  Fe  Fe95  1  0.380192  0.713787  0.455459  1
  Fe  Fe96  1  0.441138  0.108087  0.410912  1
  Fe  Fe97  1  0.713525  0.380454  0.455459  1
  Fe  Fe98  1  0.774472  0.774754  0.410912  1
  Fe  Fe99  1  0.107805  0.441420  0.410912  1
  Fe  Fe100  1  0.880192  0.213787  0.455459  1
  Fe  Fe101  1  0.213525  0.880454  0.455459  1
  Fe  Fe102  1  0.274472  0.274754  0.410912  1
  Fe  Fe103  1  0.546859  0.547120  0.455459  1
  Fe  Fe104  1  0.607805  0.941420  0.410912  1
  Fe  Fe105  1  0.577319  0.244257  0.433159  1
  Fe  Fe106  1  0.941138  0.608087  0.410912  1
  Fe  Fe107  1  0.910652  0.910923  0.433159  1
  Fe  Fe108  1  0.243985  0.577590  0.433159  1
  Fe  Fe109  1  0.683051  0.183302  0.477730  1
  Fe  Fe110  1  0.016384  0.849969  0.477730  1
  Fe  Fe111  1  0.985916  0.152824  0.500014  1
  Fe  Fe112  1  0.349717  0.516636  0.477730  1
  Fe  Fe113  1  0.319249  0.819491  0.500014  1
  Fe  Fe114  1  0.288781  0.122346  0.522298  1
  Fe  Fe115  1  0.652582  0.486157  0.500014  1
  Fe  Fe116  1  0.622114  0.789013  0.522298  1
  Fe  Fe117  1  0.955448  0.455679  0.522298  1
  Fe  Fe118  1  0.849717  0.016636  0.477730  1
  Fe  Fe119  1  0.183051  0.683302  0.477730  1
  Fe  Fe120  1  0.152582  0.986157  0.500014  1
  Fe  Fe121  1  0.516384  0.349969  0.477730  1
  Fe  Fe122  1  0.485916  0.652824  0.500014  1
  Fe  Fe123  1  0.455448  0.955679  0.522298  1
  Fe  Fe124  1  0.819249  0.319491  0.500014  1
  Fe  Fe125  1  0.788781  0.622346  0.522298  1
  Fe  Fe126  1  0.122114  0.289013  0.522298  1
  Fe  Fe127  1  0.652582  0.986157  0.500014  1
  Fe  Fe128  1  0.985916  0.652824  0.500014  1
  Fe  Fe129  1  0.955448  0.955679  0.522298  1
  Fe  Fe130  1  0.319249  0.319491  0.500014  1
  Fe  Fe131  1  0.288781  0.622346  0.522298  1
  Fe  Fe132  1  0.349717  0.016636  0.477730  1
  Fe  Fe133  1  0.622114  0.289013  0.522298  1
  Fe  Fe134  1  0.683051  0.683302  0.477730  1
  Fe  Fe135  1  0.016384  0.349969  0.477730  1
  Fe  Fe136  1  0.788781  0.122346  0.522298  1
  Fe  Fe137  1  0.122114  0.789013  0.522298  1
  Fe  Fe138  1  0.183051  0.183302  0.477730  1
  Fe  Fe139  1  0.455448  0.455679  0.522298  1
  Fe  Fe140  1  0.516384  0.849969  0.477730  1
  Fe  Fe141  1  0.485916  0.152824  0.500014  1
  Fe  Fe142  1  0.849717  0.516636  0.477730  1
  Fe  Fe143  1  0.819249  0.819491  0.500014  1
  Fe  Fe144  1  0.152582  0.486157  0.500014  1
  Fe  Fe145  1  0.591640  0.091861  0.544569  1
  Fe  Fe146  1  0.924973  0.758528  0.544569  1
  Fe  Fe147  1  0.894513  0.061391  0.566869  1
  Fe  Fe148  1  0.258306  0.425194  0.544569  1
  Fe  Fe149  1  0.227846  0.728058  0.566869  1
  Fe  Fe150  1  0.197360  0.030894  0.589116  1
  Fe  Fe151  1  0.561180  0.394725  0.566869  1
  Fe  Fe152  1  0.530693  0.697561  0.589116  1
  Fe  Fe153  1  0.864027  0.364228  0.589116  1
  Fe  Fe154  1  0.758306  0.925194  0.544569  1
  Fe  Fe155  1  0.091640  0.591861  0.544569  1
  Fe  Fe156  1  0.061180  0.894725  0.566869  1
  Fe  Fe157  1  0.424973  0.258528  0.544569  1
  Fe  Fe158  1  0.394513  0.561391  0.566869  1
  Fe  Fe159  1  0.364027  0.864228  0.589116  1
  Fe  Fe160  1  0.727846  0.228058  0.566869  1
  Fe  Fe161  1  0.697360  0.530894  0.589116  1
  Fe  Fe162  1  0.030693  0.197561  0.589116  1
  Fe  Fe163  1  0.561180  0.894725  0.566869  1
  Fe  Fe164  1  0.894513  0.561391  0.566869  1
  Fe  Fe165  1  0.864027  0.864228  0.589116  1
  Fe  Fe166  1  0.227846  0.228058  0.566869  1
  Fe  Fe167  1  0.197360  0.530894  0.589116  1
  Fe  Fe168  1  0.258306  0.925194  0.544569  1
  Fe  Fe169  1  0.530693  0.197561  0.589116  1
  Fe  Fe170  1  0.591640  0.591861  0.544569  1
  Fe  Fe171  1  0.924973  0.258528  0.544569  1
  Fe  Fe172  1  0.697360  0.030894  0.589116  1
  Fe  Fe173  1  0.030693  0.697561  0.589116  1
  Fe  Fe174  1  0.091640  0.091861  0.544569  1
  Fe  Fe175  1  0.364027  0.364228  0.589116  1
  Fe  Fe176  1  0.424973  0.758528  0.544569  1
  Fe  Fe177  1  0.394513  0.061391  0.566869  1
  Fe  Fe178  1  0.758306  0.425194  0.544569  1
  Fe  Fe179  1  0.727846  0.728058  0.566869  1
  Fe  Fe180  1  0.061180  0.394725  0.566869  1
  Fe  Fe181  1  0.500253  1.000445  0.611453  1
  Fe  Fe182  1  0.833586  0.667112  0.611453  1
  Fe  Fe183  1  0.803073  0.969920  0.633638  1
  Fe  Fe184  1  0.166919  0.333778  0.611453  1
  Fe  Fe185  1  0.136406  0.636586  0.633638  1
  Fe  Fe186  1  0.106039  0.939547  0.656081  1
  Fe  Fe187  1  0.469740  0.303253  0.633638  1
  Fe  Fe188  1  0.439372  0.606213  0.656081  1
  Fe  Fe189  1  0.772706  0.272880  0.656081  1
  Fe  Fe190  1  0.666919  0.833778  0.611453  1
  Fe  Fe191  1  1.000253  0.500445  0.611453  1
  Fe  Fe192  1  0.969740  0.803253  0.633638  1
  Fe  Fe193  1  0.333586  0.167112  0.611453  1
  Fe  Fe194  1  0.303073  0.469920  0.633638  1
  Fe  Fe195  1  0.272706  0.772880  0.656081  1
  Fe  Fe196  1  0.636406  0.136586  0.633638  1
  Fe  Fe197  1  0.606039  0.439547  0.656081  1
  Fe  Fe198  1  0.939372  0.106213  0.656081  1
  Fe  Fe199  1  0.469740  0.803253  0.633638  1
  Fe  Fe200  1  0.803073  0.469920  0.633638  1
  Fe  Fe201  1  0.772706  0.772880  0.656081  1
  Fe  Fe202  1  0.136406  0.136586  0.633638  1
  Fe  Fe203  1  0.106039  0.439547  0.656081  1
  Fe  Fe204  1  0.166919  0.833778  0.611453  1
  Fe  Fe205  1  0.439372  0.106213  0.656081  1
  Fe  Fe206  1  0.500253  0.500445  0.611453  1
  Fe  Fe207  1  0.833586  0.167112  0.611453  1
  Fe  Fe208  1  0.606039  0.939547  0.656081  1
  Fe  Fe209  1  0.939372  0.606213  0.656081  1
  Fe  Fe210  1  1.000253  1.000445  0.611453  1
  Fe  Fe211  1  0.272706  0.272880  0.656081  1
  Fe  Fe212  1  0.333586  0.667112  0.611453  1
  Fe  Fe213  1  0.303073  0.969920  0.633638  1
  Fe  Fe214  1  0.666919  0.333778  0.611453  1
  Fe  Fe215  1  0.636406  0.636586  0.633638  1
  Fe  Fe216  1  0.969740  0.303253  0.633638  1
  Fe  Fe217  1  0.408937  0.909094  0.678088  1
  Fe  Fe218  1  0.742270  0.575761  0.678088  1
  Fe  Fe219  1  0.712278  0.879107  0.700449  1
  Fe  Fe220  1  0.075604  0.242427  0.678088  1
  Fe  Fe221  1  0.045611  0.545774  0.700449  1
  Fe  Fe222  1  0.015639  0.849098  0.721438  1
  Fe  Fe223  1  0.378944  0.212440  0.700449  1
  Fe  Fe224  1  0.348973  0.515765  0.721438  1
  Fe  Fe225  1  0.682306  0.182432  0.721438  1
  Fe  Fe226  1  0.575604  0.742427  0.678088  1
  Fe  Fe227  1  0.908937  0.409094  0.678088  1
  Fe  Fe228  1  0.878944  0.712440  0.700449  1
  Fe  Fe229  1  0.242270  0.075761  0.678088  1
  Fe  Fe230  1  0.212278  0.379107  0.700449  1
  Fe  Fe231  1  0.182306  0.682432  0.721438  1
  Fe  Fe232  1  0.545611  0.045774  0.700449  1
  Fe  Fe233  1  0.515639  0.349098  0.721438  1
  Fe  Fe234  1  0.848973  0.015765  0.721438  1
  Fe  Fe235  1  0.378944  0.712440  0.700449  1
  Fe  Fe236  1  0.712278  0.379107  0.700449  1
  Fe  Fe237  1  0.682306  0.682432  0.721438  1
  Fe  Fe238  1  0.045611  0.045774  0.700449  1
  Fe  Fe239  1  0.015639  0.349098  0.721438  1
  Fe  Fe240  1  0.075604  0.742427  0.678088  1
  Fe  Fe241  1  0.348973  0.015765  0.721438  1
  Fe  Fe242  1  0.408937  0.409094  0.678088  1
  Fe  Fe243  1  0.742270  0.075761  0.678088  1
  Fe  Fe244  1  0.515639  0.849098  0.721438  1
  Fe  Fe245  1  0.848973  0.515765  0.721438  1
  Fe  Fe246  1  0.908937  0.909094  0.678088  1
  Fe  Fe247  1  0.182306  0.182432  0.721438  1
  Fe  Fe248  1  0.242270  0.575761  0.678088  1
  Fe  Fe249  1  0.212278  0.879107  0.700449  1
  Fe  Fe250  1  0.575604  0.242427  0.678088  1
  Fe  Fe251  1  0.545611  0.545774  0.700449  1
  Fe  Fe252  1  0.878944  0.212440  0.700449  1
