# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.48799422
_cell_length_b   11.48318170
_cell_length_c   49.98306902
_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   6560.65138803
_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  0.120978  0.288665  0.275713  1
  Fe  Fe2  1  0.454312  0.955332  0.275713  1
  Fe  Fe3  1  0.423524  0.258424  0.295797  1
  Fe  Fe4  1  0.787645  0.621998  0.275713  1
  Fe  Fe5  1  0.756857  0.925091  0.295797  1
  Fe  Fe6  1  0.728268  0.229756  0.318783  1
  Fe  Fe7  1  0.090191  0.591758  0.295797  1
  Fe  Fe8  1  0.061602  0.896423  0.318783  1
  Fe  Fe9  1  0.394935  0.563089  0.318783  1
  Fe  Fe10  1  0.954312  0.455332  0.275713  1
  Fe  Fe11  1  0.287645  0.121998  0.275713  1
  Fe  Fe12  1  0.256857  0.425091  0.295797  1
  Fe  Fe13  1  0.620978  0.788665  0.275713  1
  Fe  Fe14  1  0.590191  0.091758  0.295797  1
  Fe  Fe15  1  0.561602  0.396423  0.318783  1
  Fe  Fe16  1  0.923524  0.758424  0.295797  1
  Fe  Fe17  1  0.894935  0.063089  0.318783  1
  Fe  Fe18  1  0.228268  0.729756  0.318783  1
  Fe  Fe19  1  0.061779  0.396273  0.318789  1
  Fe  Fe20  1  0.395112  0.062939  0.318789  1
  Fe  Fe21  1  0.453955  0.455683  0.275705  1
  Fe  Fe22  1  0.728445  0.729606  0.318789  1
  Fe  Fe23  1  0.787289  0.122350  0.275705  1
  Fe  Fe24  1  0.757156  0.424771  0.295793  1
  Fe  Fe25  1  0.120622  0.789016  0.275705  1
  Fe  Fe26  1  0.090489  0.091437  0.295793  1
  Fe  Fe27  1  0.423822  0.758104  0.295793  1
  Fe  Fe28  1  0.923822  0.258104  0.295793  1
  Fe  Fe29  1  0.257156  0.924771  0.295793  1
  Fe  Fe30  1  0.228445  0.229606  0.318789  1
  Fe  Fe31  1  0.590489  0.591437  0.295793  1
  Fe  Fe32  1  0.561779  0.896273  0.318789  1
  Fe  Fe33  1  0.620622  0.289016  0.275705  1
  Fe  Fe34  1  0.895112  0.562939  0.318789  1
  Fe  Fe35  1  0.953955  0.955683  0.275705  1
  Fe  Fe36  1  0.287289  0.622350  0.275705  1
  Fe  Fe37  1  0.031471  0.199266  0.340016  1
  Fe  Fe38  1  0.364804  0.865932  0.340016  1
  Fe  Fe39  1  0.335400  0.169508  0.362887  1
  Fe  Fe40  1  0.698138  0.532599  0.340016  1
  Fe  Fe41  1  0.668733  0.836174  0.362887  1
  Fe  Fe42  1  0.637871  0.139795  0.384922  1
  Fe  Fe43  1  1.002067  0.502841  0.362887  1
  Fe  Fe44  1  0.971204  0.806462  0.384922  1
  Fe  Fe45  1  0.304537  0.473129  0.384922  1
  Fe  Fe46  1  0.864804  0.365932  0.340016  1
  Fe  Fe47  1  0.198138  0.032599  0.340016  1
  Fe  Fe48  1  0.168733  0.336174  0.362887  1
  Fe  Fe49  1  0.531471  0.699266  0.340016  1
  Fe  Fe50  1  0.502067  1.002841  0.362887  1
  Fe  Fe51  1  0.471204  0.306462  0.384922  1
  Fe  Fe52  1  0.835400  0.669508  0.362887  1
  Fe  Fe53  1  0.804537  0.973129  0.384922  1
  Fe  Fe54  1  0.137871  0.639795  0.384922  1
  Fe  Fe55  1  0.972025  0.305594  0.384916  1
  Fe  Fe56  1  0.305358  0.972261  0.384916  1
  Fe  Fe57  1  0.364725  0.366016  0.340024  1
  Fe  Fe58  1  0.638692  0.638927  0.384916  1
  Fe  Fe59  1  0.698058  0.032682  0.340024  1
  Fe  Fe60  1  0.668279  0.336622  0.362880  1
  Fe  Fe61  1  0.031391  0.699349  0.340024  1
  Fe  Fe62  1  1.001612  1.003289  0.362880  1
  Fe  Fe63  1  0.334946  0.669956  0.362880  1
  Fe  Fe64  1  0.834946  0.169956  0.362880  1
  Fe  Fe65  1  0.168279  0.836622  0.362880  1
  Fe  Fe66  1  0.138692  0.138927  0.384916  1
  Fe  Fe67  1  0.501612  0.503289  0.362880  1
  Fe  Fe68  1  0.472025  0.805594  0.384916  1
  Fe  Fe69  1  0.531391  0.199349  0.340024  1
  Fe  Fe70  1  0.805358  0.472261  0.384916  1
  Fe  Fe71  1  0.864725  0.866016  0.340024  1
  Fe  Fe72  1  0.198058  0.532682  0.340024  1
  Fe  Fe73  1  0.942282  0.108758  0.407347  1
  Fe  Fe74  1  0.275615  0.775424  0.407347  1
  Fe  Fe75  1  0.244179  0.079866  0.429601  1
  Fe  Fe76  1  0.608949  0.442091  0.407347  1
  Fe  Fe77  1  0.577512  0.746533  0.429601  1
  Fe  Fe78  1  0.549018  0.048107  0.451931  1
  Fe  Fe79  1  0.910845  0.413200  0.429601  1
  Fe  Fe80  1  0.882351  0.714774  0.451931  1
  Fe  Fe81  1  0.215685  0.381441  0.451931  1
  Fe  Fe82  1  0.775615  0.275424  0.407347  1
  Fe  Fe83  1  0.108949  0.942091  0.407347  1
  Fe  Fe84  1  0.077512  0.246533  0.429601  1
  Fe  Fe85  1  0.442282  0.608758  0.407347  1
  Fe  Fe86  1  0.410845  0.913200  0.429601  1
  Fe  Fe87  1  0.382351  0.214774  0.451931  1
  Fe  Fe88  1  0.744179  0.579866  0.429601  1
  Fe  Fe89  1  0.715685  0.881441  0.451931  1
  Fe  Fe90  1  0.049018  0.548107  0.451931  1
  Fe  Fe91  1  0.880704  0.216457  0.451927  1
  Fe  Fe92  1  0.214037  0.883123  0.451927  1
  Fe  Fe93  1  0.274455  0.276594  0.407342  1
  Fe  Fe94  1  0.547371  0.549790  0.451927  1
  Fe  Fe95  1  0.607789  0.943261  0.407342  1
  Fe  Fe96  1  0.579000  0.245002  0.429602  1
  Fe  Fe97  1  0.941122  0.609927  0.407342  1
  Fe  Fe98  1  0.912333  0.911669  0.429602  1
  Fe  Fe99  1  0.245666  0.578336  0.429602  1
  Fe  Fe100  1  0.745666  0.078336  0.429602  1
  Fe  Fe101  1  0.079000  0.745002  0.429602  1
  Fe  Fe102  1  0.047371  0.049790  0.451927  1
  Fe  Fe103  1  0.412333  0.411669  0.429602  1
  Fe  Fe104  1  0.380704  0.716457  0.451927  1
  Fe  Fe105  1  0.441122  0.109927  0.407342  1
  Fe  Fe106  1  0.714037  0.383123  0.451927  1
  Fe  Fe107  1  0.774455  0.776594  0.407342  1
  Fe  Fe108  1  0.107789  0.443261  0.407342  1
  Fe  Fe109  1  0.850557  0.019641  0.474225  1
  Fe  Fe110  1  0.183891  0.686308  0.474225  1
  Fe  Fe111  1  0.155530  0.987682  0.496537  1
  Fe  Fe112  1  0.517224  0.352975  0.474225  1
  Fe  Fe113  1  0.488863  0.654349  0.496537  1
  Fe  Fe114  1  0.457028  0.959282  0.518843  1
  Fe  Fe115  1  0.822197  0.321015  0.496537  1
  Fe  Fe116  1  0.790362  0.625949  0.518843  1
  Fe  Fe117  1  0.123695  0.292615  0.518843  1
  Fe  Fe118  1  0.683891  0.186308  0.474225  1
  Fe  Fe119  1  0.017224  0.852975  0.474225  1
  Fe  Fe120  1  0.988863  0.154349  0.496537  1
  Fe  Fe121  1  0.350557  0.519641  0.474225  1
  Fe  Fe122  1  0.322197  0.821015  0.496537  1
  Fe  Fe123  1  0.290362  0.125949  0.518843  1
  Fe  Fe124  1  0.655530  0.487682  0.496537  1
  Fe  Fe125  1  0.623695  0.792615  0.518843  1
  Fe  Fe126  1  0.957028  0.459282  0.518843  1
  Fe  Fe127  1  0.792092  0.124175  0.518846  1
  Fe  Fe128  1  0.125426  0.790842  0.518846  1
  Fe  Fe129  1  0.185621  0.184535  0.474228  1
  Fe  Fe130  1  0.458759  0.457508  0.518846  1
  Fe  Fe131  1  0.518955  0.851201  0.474228  1
  Fe  Fe132  1  0.487120  0.156135  0.496534  1
  Fe  Fe133  1  0.852288  0.517868  0.474228  1
  Fe  Fe134  1  0.820453  0.822801  0.496534  1
  Fe  Fe135  1  0.153786  0.489468  0.496534  1
  Fe  Fe136  1  0.653786  0.989468  0.496534  1
  Fe  Fe137  1  0.987120  0.656135  0.496534  1
  Fe  Fe138  1  0.958759  0.957508  0.518846  1
  Fe  Fe139  1  0.320453  0.322801  0.496534  1
  Fe  Fe140  1  0.292092  0.624175  0.518846  1
  Fe  Fe141  1  0.352288  0.017868  0.474228  1
  Fe  Fe142  1  0.625426  0.290842  0.518846  1
  Fe  Fe143  1  0.685621  0.684535  0.474228  1
  Fe  Fe144  1  0.018955  0.351201  0.474228  1
  Fe  Fe145  1  0.761946  0.927360  0.541144  1
  Fe  Fe146  1  0.095279  0.594027  0.541144  1
  Fe  Fe147  1  0.063650  0.898814  0.563469  1
  Fe  Fe148  1  0.428612  0.260693  0.541144  1
  Fe  Fe149  1  0.396983  0.565481  0.563469  1
  Fe  Fe150  1  0.368194  0.867223  0.585729  1
  Fe  Fe151  1  0.730316  0.232148  0.563469  1
  Fe  Fe152  1  0.701527  0.533889  0.585729  1
  Fe  Fe153  1  0.034861  0.200556  0.585729  1
  Fe  Fe154  1  0.595279  0.094027  0.541144  1
  Fe  Fe155  1  0.928612  0.760693  0.541144  1
  Fe  Fe156  1  0.896983  0.065481  0.563469  1
  Fe  Fe157  1  0.261946  0.427360  0.541144  1
  Fe  Fe158  1  0.230316  0.732148  0.563469  1
  Fe  Fe159  1  0.201527  0.033889  0.585729  1
  Fe  Fe160  1  0.563650  0.398814  0.563469  1
  Fe  Fe161  1  0.534861  0.700556  0.585729  1
  Fe  Fe162  1  0.868194  0.367223  0.585729  1
  Fe  Fe163  1  0.700368  0.035059  0.585724  1
  Fe  Fe164  1  0.033701  0.701726  0.585724  1
  Fe  Fe165  1  0.093632  0.095709  0.541140  1
  Fe  Fe166  1  0.367034  0.368392  0.585724  1
  Fe  Fe167  1  0.426965  0.762376  0.541140  1
  Fe  Fe168  1  0.398471  0.063950  0.563470  1
  Fe  Fe169  1  0.760298  0.429043  0.541140  1
  Fe  Fe170  1  0.731804  0.730617  0.563470  1
  Fe  Fe171  1  0.065138  0.397284  0.563470  1
  Fe  Fe172  1  0.565138  0.897284  0.563470  1
  Fe  Fe173  1  0.898471  0.563950  0.563470  1
  Fe  Fe174  1  0.867034  0.868392  0.585724  1
  Fe  Fe175  1  0.231804  0.230617  0.563470  1
  Fe  Fe176  1  0.200368  0.535059  0.585724  1
  Fe  Fe177  1  0.260298  0.929043  0.541140  1
  Fe  Fe178  1  0.533701  0.201726  0.585724  1
  Fe  Fe179  1  0.593632  0.595709  0.541140  1
  Fe  Fe180  1  0.926965  0.262376  0.541140  1
  Fe  Fe181  1  0.670625  0.838223  0.608155  1
  Fe  Fe182  1  0.003958  0.504889  0.608155  1
  Fe  Fe183  1  0.974371  0.807194  0.630191  1
  Fe  Fe184  1  0.337291  0.171556  0.608155  1
  Fe  Fe185  1  0.307704  0.473861  0.630191  1
  Fe  Fe186  1  0.277925  0.777801  0.653047  1
  Fe  Fe187  1  0.641037  0.140528  0.630191  1
  Fe  Fe188  1  0.611258  0.444468  0.653047  1
  Fe  Fe189  1  0.944591  0.111134  0.653047  1
  Fe  Fe190  1  0.503958  0.004889  0.608155  1
  Fe  Fe191  1  0.837291  0.671556  0.608155  1
  Fe  Fe192  1  0.807704  0.973861  0.630191  1
  Fe  Fe193  1  0.170625  0.338223  0.608155  1
  Fe  Fe194  1  0.141037  0.640528  0.630191  1
  Fe  Fe195  1  0.111258  0.944468  0.653047  1
  Fe  Fe196  1  0.474371  0.307194  0.630191  1
  Fe  Fe197  1  0.444591  0.611134  0.653047  1
  Fe  Fe198  1  0.777925  0.277801  0.653047  1
  Fe  Fe199  1  0.611179  0.944551  0.653055  1
  Fe  Fe200  1  0.944512  0.611218  0.653055  1
  Fe  Fe201  1  0.004779  0.004021  0.608149  1
  Fe  Fe202  1  0.277845  0.277884  0.653055  1
  Fe  Fe203  1  0.338112  0.670688  0.608149  1
  Fe  Fe204  1  0.307250  0.974309  0.630184  1
  Fe  Fe205  1  0.671446  0.337354  0.608149  1
  Fe  Fe206  1  0.640583  0.640976  0.630184  1
  Fe  Fe207  1  0.973916  0.307642  0.630184  1
  Fe  Fe208  1  0.473916  0.807642  0.630184  1
  Fe  Fe209  1  0.807250  0.474309  0.630184  1
  Fe  Fe210  1  0.777845  0.777884  0.653055  1
  Fe  Fe211  1  0.140583  0.140976  0.630184  1
  Fe  Fe212  1  0.111179  0.444551  0.653055  1
  Fe  Fe213  1  0.171446  0.837354  0.608149  1
  Fe  Fe214  1  0.444512  0.111218  0.653055  1
  Fe  Fe215  1  0.504779  0.504021  0.608149  1
  Fe  Fe216  1  0.838112  0.170688  0.608149  1
  Fe  Fe217  1  0.580871  0.747544  0.674282  1
  Fe  Fe218  1  0.914204  0.414211  0.674282  1
  Fe  Fe219  1  0.885494  0.719046  0.697278  1
  Fe  Fe220  1  0.247538  0.080877  0.674282  1
  Fe  Fe221  1  0.218827  0.385713  0.697278  1
  Fe  Fe222  1  0.188694  0.688134  0.717366  1
  Fe  Fe223  1  0.552161  0.052379  0.697278  1
  Fe  Fe224  1  0.522028  0.354800  0.717366  1
  Fe  Fe225  1  0.855361  0.021467  0.717366  1
  Fe  Fe226  1  0.414204  0.914211  0.674282  1
  Fe  Fe227  1  0.747538  0.580877  0.674282  1
  Fe  Fe228  1  0.718827  0.885713  0.697278  1
  Fe  Fe229  1  0.080871  0.247544  0.674282  1
  Fe  Fe230  1  0.052161  0.552379  0.697278  1
  Fe  Fe231  1  0.022028  0.854800  0.717366  1
  Fe  Fe232  1  0.385494  0.219046  0.697278  1
  Fe  Fe233  1  0.355361  0.521467  0.717366  1
  Fe  Fe234  1  0.688694  0.188134  0.717366  1
  Fe  Fe235  1  0.521671  0.855152  0.717358  1
  Fe  Fe236  1  0.855005  0.521818  0.717358  1
  Fe  Fe237  1  0.914381  0.914061  0.674288  1
  Fe  Fe238  1  0.188338  0.188485  0.717358  1
  Fe  Fe239  1  0.247715  0.580727  0.674288  1
  Fe  Fe240  1  0.219126  0.885392  0.697274  1
  Fe  Fe241  1  0.581048  0.247394  0.674288  1
  Fe  Fe242  1  0.552459  0.552059  0.697274  1
  Fe  Fe243  1  0.885792  0.218726  0.697274  1
  Fe  Fe244  1  0.385792  0.718726  0.697274  1
  Fe  Fe245  1  0.719126  0.385392  0.697274  1
  Fe  Fe246  1  0.688338  0.688485  0.717358  1
  Fe  Fe247  1  0.052459  0.052059  0.697274  1
  Fe  Fe248  1  0.021671  0.355152  0.717358  1
  Fe  Fe249  1  0.081048  0.747394  0.674288  1
  Fe  Fe250  1  0.355005  0.021818  0.717358  1
  Fe  Fe251  1  0.414381  0.414061  0.674288  1
  Fe  Fe252  1  0.747715  0.080727  0.674288  1
