# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.48878154
_cell_length_b   11.48249252
_cell_length_c   49.98578705
_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   6561.06400459
_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  0.953792  0.289164  0.275690  1
  Fe  Fe2  1  0.287125  0.955831  0.275690  1
  Fe  Fe3  1  0.257005  0.258237  0.295777  1
  Fe  Fe4  1  0.620458  0.622497  0.275690  1
  Fe  Fe5  1  0.590338  0.924904  0.295777  1
  Fe  Fe6  1  0.561623  0.229753  0.318773  1
  Fe  Fe7  1  0.923671  0.591570  0.295777  1
  Fe  Fe8  1  0.894957  0.896420  0.318773  1
  Fe  Fe9  1  0.228290  0.563087  0.318773  1
  Fe  Fe10  1  0.090338  0.424904  0.295777  1
  Fe  Fe11  1  0.423671  0.091570  0.295777  1
  Fe  Fe12  1  0.394957  0.396420  0.318773  1
  Fe  Fe13  1  0.757005  0.758237  0.295777  1
  Fe  Fe14  1  0.728290  0.063087  0.318773  1
  Fe  Fe15  1  0.787125  0.455831  0.275690  1
  Fe  Fe16  1  0.061623  0.729753  0.318773  1
  Fe  Fe17  1  0.120458  0.122497  0.275690  1
  Fe  Fe18  1  0.453792  0.789164  0.275690  1
  Fe  Fe19  1  0.894778  0.396564  0.318766  1
  Fe  Fe20  1  0.228111  0.063230  0.318766  1
  Fe  Fe21  1  0.287478  0.455485  0.275701  1
  Fe  Fe22  1  0.561444  0.729897  0.318766  1
  Fe  Fe23  1  0.620811  0.122151  0.275701  1
  Fe  Fe24  1  0.590047  0.425223  0.295782  1
  Fe  Fe25  1  0.954144  0.788818  0.275701  1
  Fe  Fe26  1  0.923380  0.091890  0.295782  1
  Fe  Fe27  1  0.256714  0.758557  0.295782  1
  Fe  Fe28  1  0.061444  0.229897  0.318766  1
  Fe  Fe29  1  0.394778  0.896564  0.318766  1
  Fe  Fe30  1  0.454144  0.288818  0.275701  1
  Fe  Fe31  1  0.728111  0.563230  0.318766  1
  Fe  Fe32  1  0.787478  0.955485  0.275701  1
  Fe  Fe33  1  0.756714  0.258557  0.295782  1
  Fe  Fe34  1  0.120811  0.622151  0.275701  1
  Fe  Fe35  1  0.090047  0.925223  0.295782  1
  Fe  Fe36  1  0.423380  0.591890  0.295782  1
  Fe  Fe37  1  0.864587  0.199476  0.340008  1
  Fe  Fe38  1  0.197920  0.866142  0.340008  1
  Fe  Fe39  1  0.168141  0.170082  0.362860  1
  Fe  Fe40  1  0.531254  0.532809  0.340008  1
  Fe  Fe41  1  0.501474  0.836749  0.362860  1
  Fe  Fe42  1  0.471899  0.139036  0.384894  1
  Fe  Fe43  1  0.834808  0.503416  0.362860  1
  Fe  Fe44  1  0.805232  0.805702  0.384894  1
  Fe  Fe45  1  0.138566  0.472369  0.384894  1
  Fe  Fe46  1  1.001474  0.336749  0.362860  1
  Fe  Fe47  1  0.334808  1.003416  0.362860  1
  Fe  Fe48  1  0.305232  0.305702  0.384894  1
  Fe  Fe49  1  0.668141  0.670082  0.362860  1
  Fe  Fe50  1  0.638566  0.972369  0.384894  1
  Fe  Fe51  1  0.697920  0.366142  0.340008  1
  Fe  Fe52  1  0.971899  0.639036  0.384894  1
  Fe  Fe53  1  0.031254  0.032809  0.340008  1
  Fe  Fe54  1  0.364587  0.699476  0.340008  1
  Fe  Fe55  1  0.804428  0.306568  0.384903  1
  Fe  Fe56  1  0.137762  0.973235  0.384903  1
  Fe  Fe57  1  0.197998  0.366059  0.339996  1
  Fe  Fe58  1  0.471095  0.639901  0.384903  1
  Fe  Fe59  1  0.531332  0.032726  0.339996  1
  Fe  Fe60  1  0.501924  0.336308  0.362870  1
  Fe  Fe61  1  0.864665  0.699392  0.339996  1
  Fe  Fe62  1  0.835257  1.002975  0.362870  1
  Fe  Fe63  1  0.168591  0.669641  0.362870  1
  Fe  Fe64  1  0.971095  0.139901  0.384903  1
  Fe  Fe65  1  0.304428  0.806568  0.384903  1
  Fe  Fe66  1  0.364665  0.199392  0.339996  1
  Fe  Fe67  1  0.637762  0.473235  0.384903  1
  Fe  Fe68  1  0.697998  0.866059  0.339996  1
  Fe  Fe69  1  0.668591  0.169641  0.362870  1
  Fe  Fe70  1  0.031332  0.532726  0.339996  1
  Fe  Fe71  1  1.001924  0.836308  0.362870  1
  Fe  Fe72  1  0.335257  0.502975  0.362870  1
  Fe  Fe73  1  0.774361  0.110013  0.407320  1
  Fe  Fe74  1  0.107695  0.776680  0.407320  1
  Fe  Fe75  1  0.078911  0.078409  0.429579  1
  Fe  Fe76  1  0.441028  0.443346  0.407320  1
  Fe  Fe77  1  0.412244  0.745075  0.429579  1
  Fe  Fe78  1  0.380646  0.049845  0.451902  1
  Fe  Fe79  1  0.745578  0.411742  0.429579  1
  Fe  Fe80  1  0.713980  0.716511  0.451902  1
  Fe  Fe81  1  0.047313  0.383178  0.451902  1
  Fe  Fe82  1  0.912244  0.245075  0.429579  1
  Fe  Fe83  1  0.245578  0.911742  0.429579  1
  Fe  Fe84  1  0.213980  0.216511  0.451902  1
  Fe  Fe85  1  0.578911  0.578409  0.429579  1
  Fe  Fe86  1  0.547313  0.883178  0.451902  1
  Fe  Fe87  1  0.607695  0.276680  0.407320  1
  Fe  Fe88  1  0.880646  0.549845  0.451902  1
  Fe  Fe89  1  0.941028  0.943346  0.407320  1
  Fe  Fe90  1  0.274361  0.610013  0.407320  1
  Fe  Fe91  1  0.715612  0.214832  0.451907  1
  Fe  Fe92  1  0.048946  0.881499  0.451907  1
  Fe  Fe93  1  0.108842  0.275520  0.407326  1
  Fe  Fe94  1  0.382279  0.548166  0.451907  1
  Fe  Fe95  1  0.442175  0.942187  0.407326  1
  Fe  Fe96  1  0.410775  0.246601  0.429578  1
  Fe  Fe97  1  0.775509  0.608853  0.407326  1
  Fe  Fe98  1  0.744108  0.913268  0.429578  1
  Fe  Fe99  1  0.077442  0.579934  0.429578  1
  Fe  Fe100  1  0.882279  0.048166  0.451907  1
  Fe  Fe101  1  0.215612  0.714832  0.451907  1
  Fe  Fe102  1  0.275509  0.108853  0.407326  1
  Fe  Fe103  1  0.548946  0.381499  0.451907  1
  Fe  Fe104  1  0.608842  0.775520  0.407326  1
  Fe  Fe105  1  0.577442  0.079934  0.429578  1
  Fe  Fe106  1  0.942175  0.442187  0.407326  1
  Fe  Fe107  1  0.910775  0.746601  0.429578  1
  Fe  Fe108  1  0.244108  0.413268  0.429578  1
  Fe  Fe109  1  0.685564  0.017912  0.474203  1
  Fe  Fe110  1  0.018897  0.684578  0.474203  1
  Fe  Fe111  1  0.987089  0.989498  0.496506  1
  Fe  Fe112  1  0.352230  0.351245  0.474203  1
  Fe  Fe113  1  0.320422  0.656165  0.496506  1
  Fe  Fe114  1  0.292061  0.957527  0.518818  1
  Fe  Fe115  1  0.653756  0.322831  0.496506  1
  Fe  Fe116  1  0.625394  0.624193  0.518818  1
  Fe  Fe117  1  0.958728  0.290860  0.518818  1
  Fe  Fe118  1  0.820422  0.156165  0.496506  1
  Fe  Fe119  1  0.153756  0.822831  0.496506  1
  Fe  Fe120  1  0.125394  0.124193  0.518818  1
  Fe  Fe121  1  0.487089  0.489498  0.496506  1
  Fe  Fe122  1  0.458728  0.790860  0.518818  1
  Fe  Fe123  1  0.518897  0.184578  0.474203  1
  Fe  Fe124  1  0.792061  0.457527  0.518818  1
  Fe  Fe125  1  0.852230  0.851245  0.474203  1
  Fe  Fe126  1  0.185564  0.517912  0.474203  1
  Fe  Fe127  1  0.623678  0.125965  0.518814  1
  Fe  Fe128  1  0.957011  0.792632  0.518814  1
  Fe  Fe129  1  0.017180  0.186350  0.474199  1
  Fe  Fe130  1  0.290344  0.459299  0.518814  1
  Fe  Fe131  1  0.350514  0.853017  0.474199  1
  Fe  Fe132  1  0.322152  0.154379  0.496510  1
  Fe  Fe133  1  0.683847  0.519684  0.474199  1
  Fe  Fe134  1  0.655486  0.821046  0.496510  1
  Fe  Fe135  1  0.988819  0.487713  0.496510  1
  Fe  Fe136  1  0.790344  0.959299  0.518814  1
  Fe  Fe137  1  0.123678  0.625965  0.518814  1
  Fe  Fe138  1  0.183847  0.019684  0.474199  1
  Fe  Fe139  1  0.457011  0.292632  0.518814  1
  Fe  Fe140  1  0.517180  0.686350  0.474199  1
  Fe  Fe141  1  0.488819  0.987713  0.496510  1
  Fe  Fe142  1  0.850514  0.353017  0.474199  1
  Fe  Fe143  1  0.822152  0.654379  0.496510  1
  Fe  Fe144  1  0.155486  0.321046  0.496510  1
  Fe  Fe145  1  0.593629  0.929045  0.541109  1
  Fe  Fe146  1  0.926962  0.595711  0.541109  1
  Fe  Fe147  1  0.898466  0.897276  0.563439  1
  Fe  Fe148  1  0.260296  0.262378  0.541109  1
  Fe  Fe149  1  0.231800  0.563943  0.563439  1
  Fe  Fe150  1  0.200399  0.868357  0.585691  1
  Fe  Fe151  1  0.565133  0.230609  0.563439  1
  Fe  Fe152  1  0.533733  0.535024  0.585691  1
  Fe  Fe153  1  0.867066  0.201690  0.585691  1
  Fe  Fe154  1  0.731800  0.063943  0.563439  1
  Fe  Fe155  1  0.065133  0.730609  0.563439  1
  Fe  Fe156  1  0.033733  0.035024  0.585691  1
  Fe  Fe157  1  0.398466  0.397276  0.563439  1
  Fe  Fe158  1  0.367066  0.701690  0.585691  1
  Fe  Fe159  1  0.426962  0.095711  0.541109  1
  Fe  Fe160  1  0.700399  0.368357  0.585691  1
  Fe  Fe161  1  0.760296  0.762378  0.541109  1
  Fe  Fe162  1  0.093629  0.429045  0.541109  1
  Fe  Fe163  1  0.534880  0.033864  0.585697  1
  Fe  Fe164  1  0.868213  0.700531  0.585697  1
  Fe  Fe165  1  0.928595  0.094032  0.541115  1
  Fe  Fe166  1  0.201547  0.367197  0.585697  1
  Fe  Fe167  1  0.261928  0.760699  0.541115  1
  Fe  Fe168  1  0.230330  0.065468  0.563438  1
  Fe  Fe169  1  0.595262  0.427366  0.541115  1
  Fe  Fe170  1  0.563663  0.732135  0.563438  1
  Fe  Fe171  1  0.896997  0.398802  0.563438  1
  Fe  Fe172  1  0.701547  0.867197  0.585697  1
  Fe  Fe173  1  0.034880  0.533864  0.585697  1
  Fe  Fe174  1  0.095262  0.927366  0.541115  1
  Fe  Fe175  1  0.368213  0.200531  0.585697  1
  Fe  Fe176  1  0.428595  0.594032  0.541115  1
  Fe  Fe177  1  0.396997  0.898802  0.563438  1
  Fe  Fe178  1  0.761928  0.260699  0.541115  1
  Fe  Fe179  1  0.730330  0.565468  0.563438  1
  Fe  Fe180  1  0.063663  0.232135  0.563438  1
  Fe  Fe181  1  0.504813  0.837309  0.608114  1
  Fe  Fe182  1  0.838146  0.503976  0.608114  1
  Fe  Fe183  1  0.807317  0.807569  0.630147  1
  Fe  Fe184  1  0.171480  0.170642  0.608114  1
  Fe  Fe185  1  0.140651  0.474236  0.630147  1
  Fe  Fe186  1  0.111243  0.777818  0.653021  1
  Fe  Fe187  1  0.473984  0.140903  0.630147  1
  Fe  Fe188  1  0.444576  0.444485  0.653021  1
  Fe  Fe189  1  0.777910  0.111151  0.653021  1
  Fe  Fe190  1  0.640651  0.974236  0.630147  1
  Fe  Fe191  1  0.973984  0.640903  0.630147  1
  Fe  Fe192  1  0.944576  0.944485  0.653021  1
  Fe  Fe193  1  0.307317  0.307569  0.630147  1
  Fe  Fe194  1  0.277910  0.611151  0.653021  1
  Fe  Fe195  1  0.338146  0.003976  0.608114  1
  Fe  Fe196  1  0.611243  0.277818  0.653021  1
  Fe  Fe197  1  0.671480  0.670642  0.608114  1
  Fe  Fe198  1  0.004813  0.337309  0.608114  1
  Fe  Fe199  1  0.444654  0.944401  0.653009  1
  Fe  Fe200  1  0.777988  0.611068  0.653009  1
  Fe  Fe201  1  0.837342  0.004841  0.608123  1
  Fe  Fe202  1  0.111321  0.277735  0.653009  1
  Fe  Fe203  1  0.170676  0.671508  0.608123  1
  Fe  Fe204  1  0.141100  0.973795  0.630157  1
  Fe  Fe205  1  0.504009  0.338175  0.608123  1
  Fe  Fe206  1  0.474433  0.640461  0.630157  1
  Fe  Fe207  1  0.807767  0.307128  0.630157  1
  Fe  Fe208  1  0.611321  0.777735  0.653009  1
  Fe  Fe209  1  0.944654  0.444401  0.653009  1
  Fe  Fe210  1  0.004009  0.838175  0.608123  1
  Fe  Fe211  1  0.277988  0.111068  0.653009  1
  Fe  Fe212  1  0.337342  0.504841  0.608123  1
  Fe  Fe213  1  0.307767  0.807128  0.630157  1
  Fe  Fe214  1  0.670676  0.171508  0.608123  1
  Fe  Fe215  1  0.641100  0.473795  0.630157  1
  Fe  Fe216  1  0.974433  0.140461  0.630157  1
  Fe  Fe217  1  0.414464  0.747313  0.674251  1
  Fe  Fe218  1  0.747797  0.413980  0.674251  1
  Fe  Fe219  1  0.719194  0.718654  0.697235  1
  Fe  Fe220  1  0.081130  0.080647  0.674251  1
  Fe  Fe221  1  0.052528  0.385320  0.697235  1
  Fe  Fe222  1  0.021763  0.688392  0.717316  1
  Fe  Fe223  1  0.385861  0.051987  0.697235  1
  Fe  Fe224  1  0.355097  0.355059  0.717316  1
  Fe  Fe225  1  0.688430  0.021726  0.717316  1
  Fe  Fe226  1  0.552528  0.885320  0.697235  1
  Fe  Fe227  1  0.885861  0.551987  0.697235  1
  Fe  Fe228  1  0.855097  0.855059  0.717316  1
  Fe  Fe229  1  0.219194  0.218654  0.697235  1
  Fe  Fe230  1  0.188430  0.521726  0.717316  1
  Fe  Fe231  1  0.247797  0.913980  0.674251  1
  Fe  Fe232  1  0.521763  0.188392  0.717316  1
  Fe  Fe233  1  0.581130  0.580647  0.674251  1
  Fe  Fe234  1  0.914464  0.247313  0.674251  1
  Fe  Fe235  1  0.355450  0.854713  0.717326  1
  Fe  Fe236  1  0.688783  0.521380  0.717326  1
  Fe  Fe237  1  0.747618  0.914124  0.674244  1
  Fe  Fe238  1  0.022116  0.188046  0.717326  1
  Fe  Fe239  1  0.080951  0.580791  0.674244  1
  Fe  Fe240  1  0.052236  0.885640  0.697240  1
  Fe  Fe241  1  0.414285  0.247457  0.674244  1
  Fe  Fe242  1  0.385570  0.552307  0.697240  1
  Fe  Fe243  1  0.718903  0.218973  0.697240  1
  Fe  Fe244  1  0.522116  0.688046  0.717326  1
  Fe  Fe245  1  0.855450  0.354713  0.717326  1
  Fe  Fe246  1  0.914285  0.747457  0.674244  1
  Fe  Fe247  1  0.188783  0.021380  0.717326  1
  Fe  Fe248  1  0.247618  0.414124  0.674244  1
  Fe  Fe249  1  0.218903  0.718973  0.697240  1
  Fe  Fe250  1  0.580951  0.080791  0.674244  1
  Fe  Fe251  1  0.552236  0.385640  0.697240  1
  Fe  Fe252  1  0.885570  0.052307  0.697240  1
