# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30346926
_cell_length_b   12.73876402
_cell_length_c   46.60340139
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.86796399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5467.65090556
_cell_formula_units_Z   198
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  0.968548  0.578876  0.312176  1
  Fe  Fe2  1  0.301881  0.245543  0.312176  1
  Fe  Fe3  1  0.428928  0.594709  0.287626  1
  Fe  Fe4  1  0.635215  0.912210  0.312176  1
  Fe  Fe5  1  0.762261  0.261376  0.287626  1
  Fe  Fe6  1  0.696590  0.585230  0.299199  1
  Fe  Fe7  1  0.095594  0.928042  0.287626  1
  Fe  Fe8  1  0.029924  0.251896  0.299199  1
  Fe  Fe9  1  0.363257  0.918563  0.299199  1
  Fe  Fe10  1  0.090503  0.746103  0.309450  1
  Fe  Fe11  1  0.423837  0.412770  0.309450  1
  Fe  Fe12  1  0.547479  0.761130  0.285266  1
  Fe  Fe13  1  0.757170  0.079436  0.309450  1
  Fe  Fe14  1  0.880812  0.427796  0.285266  1
  Fe  Fe15  1  0.817678  0.752809  0.297276  1
  Fe  Fe16  1  0.214146  0.094463  0.285266  1
  Fe  Fe17  1  0.151012  0.419475  0.297276  1
  Fe  Fe18  1  0.484345  0.086142  0.297276  1
  Fe  Fe19  1  0.780389  0.556617  0.351868  1
  Fe  Fe20  1  0.113722  0.223284  0.351868  1
  Fe  Fe21  1  0.238221  0.570709  0.325161  1
  Fe  Fe22  1  0.447056  0.889951  0.351868  1
  Fe  Fe23  1  0.571554  0.237375  0.325161  1
  Fe  Fe24  1  0.508178  0.563944  0.339148  1
  Fe  Fe25  1  0.904888  0.904042  0.325161  1
  Fe  Fe26  1  0.841511  0.230611  0.339148  1
  Fe  Fe27  1  0.174845  0.897277  0.339148  1
  Fe  Fe28  1  0.902454  0.724649  0.349579  1
  Fe  Fe29  1  0.235787  0.391316  0.349579  1
  Fe  Fe30  1  0.358028  0.739935  0.323516  1
  Fe  Fe31  1  0.569121  0.057983  0.349579  1
  Fe  Fe32  1  0.691361  0.406602  0.323516  1
  Fe  Fe33  1  0.630873  0.731202  0.336746  1
  Fe  Fe34  1  0.024694  0.073269  0.323516  1
  Fe  Fe35  1  0.964206  0.397869  0.336746  1
  Fe  Fe36  1  0.297539  0.064536  0.336746  1
  Fe  Fe37  1  0.591667  0.534426  0.392203  1
  Fe  Fe38  1  0.925000  0.201092  0.392203  1
  Fe  Fe39  1  0.050418  0.549042  0.365256  1
  Fe  Fe40  1  0.258333  0.867759  0.392203  1
  Fe  Fe41  1  0.383751  0.215708  0.365256  1
  Fe  Fe42  1  0.320698  0.541725  0.378680  1
  Fe  Fe43  1  0.717085  0.882375  0.365256  1
  Fe  Fe44  1  0.654032  0.208392  0.378680  1
  Fe  Fe45  1  0.987365  0.875058  0.378680  1
  Fe  Fe46  1  0.714630  0.702172  0.389814  1
  Fe  Fe47  1  0.047963  0.368839  0.389814  1
  Fe  Fe48  1  0.171978  0.716793  0.362954  1
  Fe  Fe49  1  0.381297  0.035505  0.389814  1
  Fe  Fe50  1  0.505311  0.383460  0.362954  1
  Fe  Fe51  1  0.442813  0.710045  0.376507  1
  Fe  Fe52  1  0.838645  0.050127  0.362954  1
  Fe  Fe53  1  0.776147  0.376711  0.376507  1
  Fe  Fe54  1  0.109480  0.043378  0.376507  1
  Fe  Fe55  1  0.404537  0.512071  0.432229  1
  Fe  Fe56  1  0.737870  0.178738  0.432229  1
  Fe  Fe57  1  0.862942  0.526940  0.405481  1
  Fe  Fe58  1  0.071203  0.845404  0.432229  1
  Fe  Fe59  1  0.196276  0.193607  0.405481  1
  Fe  Fe60  1  0.133723  0.519436  0.418850  1
  Fe  Fe61  1  0.529609  0.860273  0.405481  1
  Fe  Fe62  1  0.467056  0.186102  0.418850  1
  Fe  Fe63  1  0.800389  0.852769  0.418850  1
  Fe  Fe64  1  0.527035  0.680105  0.429948  1
  Fe  Fe65  1  0.860368  0.346771  0.429948  1
  Fe  Fe66  1  0.985376  0.694814  0.403138  1
  Fe  Fe67  1  0.193701  0.013438  0.429948  1
  Fe  Fe68  1  0.318709  0.361481  0.403138  1
  Fe  Fe69  1  0.256081  0.687416  0.416527  1
  Fe  Fe70  1  0.652042  0.028148  0.403138  1
  Fe  Fe71  1  0.589415  0.354083  0.416527  1
  Fe  Fe72  1  0.922748  0.020750  0.416527  1
  Fe  Fe73  1  0.217380  0.489821  0.472379  1
  Fe  Fe74  1  0.550713  0.156487  0.472379  1
  Fe  Fe75  1  0.675459  0.504679  0.445653  1
  Fe  Fe76  1  0.884047  0.823154  0.472379  1
  Fe  Fe77  1  0.008792  0.171345  0.445653  1
  Fe  Fe78  1  0.946471  0.497248  0.459006  1
  Fe  Fe79  1  0.342125  0.838012  0.445653  1
  Fe  Fe80  1  0.279805  0.163914  0.459006  1
  Fe  Fe81  1  0.613138  0.830581  0.459006  1
  Fe  Fe82  1  0.339850  0.657764  0.470056  1
  Fe  Fe83  1  0.673183  0.324431  0.470056  1
  Fe  Fe84  1  0.798048  0.672592  0.443317  1
  Fe  Fe85  1  0.006516  0.991098  0.470056  1
  Fe  Fe86  1  0.131381  0.339259  0.443317  1
  Fe  Fe87  1  0.068970  0.665188  0.456673  1
  Fe  Fe88  1  0.464714  0.005925  0.443317  1
  Fe  Fe89  1  0.402303  0.331855  0.456673  1
  Fe  Fe90  1  0.735636  0.998522  0.456673  1
  Fe  Fe91  1  0.030153  0.467563  0.512512  1
  Fe  Fe92  1  0.363487  0.134229  0.512512  1
  Fe  Fe93  1  0.488254  0.482400  0.485762  1
  Fe  Fe94  1  0.696820  0.800896  0.512512  1
  Fe  Fe95  1  0.821588  0.149067  0.485762  1
  Fe  Fe96  1  0.759177  0.474990  0.499146  1
  Fe  Fe97  1  0.154921  0.815733  0.485762  1
  Fe  Fe98  1  0.092511  0.141657  0.499146  1
  Fe  Fe99  1  0.425844  0.808323  0.499146  1
  Fe  Fe100  1  0.152648  0.635530  0.510200  1
  Fe  Fe101  1  0.485982  0.302197  0.510200  1
  Fe  Fe102  1  0.610749  0.650367  0.483451  1
  Fe  Fe103  1  0.819315  0.968863  0.510200  1
  Fe  Fe104  1  0.944083  0.317034  0.483451  1
  Fe  Fe105  1  0.881725  0.642940  0.496816  1
  Fe  Fe106  1  0.277416  0.983701  0.483451  1
  Fe  Fe107  1  0.215059  0.309607  0.496816  1
  Fe  Fe108  1  0.548392  0.976273  0.496816  1
  Fe  Fe109  1  0.842855  0.445338  0.552645  1
  Fe  Fe110  1  0.176188  0.112005  0.552645  1
  Fe  Fe111  1  0.301053  0.460166  0.525906  1
  Fe  Fe112  1  0.509522  0.778671  0.552645  1
  Fe  Fe113  1  0.634386  0.126832  0.525906  1
  Fe  Fe114  1  0.571933  0.452742  0.539289  1
  Fe  Fe115  1  0.967720  0.793499  0.525906  1
  Fe  Fe116  1  0.905266  0.119408  0.539289  1
  Fe  Fe117  1  0.238600  0.786075  0.539289  1
  Fe  Fe118  1  0.965444  0.613251  0.550309  1
  Fe  Fe119  1  0.298777  0.279918  0.550309  1
  Fe  Fe120  1  0.423523  0.628109  0.523583  1
  Fe  Fe121  1  0.632111  0.946585  0.550309  1
  Fe  Fe122  1  0.756856  0.294776  0.523583  1
  Fe  Fe123  1  0.694431  0.620682  0.536956  1
  Fe  Fe124  1  0.090189  0.961443  0.523583  1
  Fe  Fe125  1  0.027765  0.287349  0.536956  1
  Fe  Fe126  1  0.361098  0.954016  0.536956  1
  Fe  Fe127  1  0.655527  0.423116  0.592824  1
  Fe  Fe128  1  0.988860  0.089782  0.592824  1
  Fe  Fe129  1  0.113868  0.437825  0.566014  1
  Fe  Fe130  1  0.322194  0.756449  0.592824  1
  Fe  Fe131  1  0.447201  0.104492  0.566014  1
  Fe  Fe132  1  0.384821  0.430514  0.579436  1
  Fe  Fe133  1  0.780535  0.771159  0.566014  1
  Fe  Fe134  1  0.718155  0.097180  0.579436  1
  Fe  Fe135  1  0.051488  0.763847  0.579436  1
  Fe  Fe136  1  0.777960  0.590990  0.590481  1
  Fe  Fe137  1  0.111294  0.257657  0.590481  1
  Fe  Fe138  1  0.236366  0.605859  0.563734  1
  Fe  Fe139  1  0.444627  0.924323  0.590481  1
  Fe  Fe140  1  0.569699  0.272526  0.563734  1
  Fe  Fe141  1  0.507180  0.598494  0.577112  1
  Fe  Fe142  1  0.903033  0.939192  0.563734  1
  Fe  Fe143  1  0.840513  0.265161  0.577112  1
  Fe  Fe144  1  0.173847  0.931828  0.577112  1
  Fe  Fe145  1  0.468925  0.401136  0.633008  1
  Fe  Fe146  1  0.802258  0.067803  0.633008  1
  Fe  Fe147  1  0.926273  0.415758  0.606148  1
  Fe  Fe148  1  0.135591  0.734470  0.633008  1
  Fe  Fe149  1  0.259606  0.082425  0.606148  1
  Fe  Fe150  1  0.198089  0.407885  0.619456  1
  Fe  Fe151  1  0.592939  0.749091  0.606148  1
  Fe  Fe152  1  0.531423  0.074552  0.619456  1
  Fe  Fe153  1  0.864756  0.741219  0.619456  1
  Fe  Fe154  1  0.590485  0.568888  0.630706  1
  Fe  Fe155  1  0.923818  0.235555  0.630706  1
  Fe  Fe156  1  0.049236  0.583504  0.603759  1
  Fe  Fe157  1  0.257151  0.902221  0.630706  1
  Fe  Fe158  1  0.382569  0.250171  0.603759  1
  Fe  Fe159  1  0.320204  0.576205  0.617282  1
  Fe  Fe160  1  0.715903  0.916838  0.603759  1
  Fe  Fe161  1  0.653538  0.242872  0.617282  1
  Fe  Fe162  1  0.986871  0.909538  0.617282  1
  Fe  Fe163  1  0.282875  0.377995  0.672446  1
  Fe  Fe164  1  0.616208  0.044661  0.672446  1
  Fe  Fe165  1  0.738449  0.393281  0.646383  1
  Fe  Fe166  1  0.949542  0.711328  0.672446  1
  Fe  Fe167  1  0.071782  0.059947  0.646383  1
  Fe  Fe168  1  0.010030  0.386728  0.659216  1
  Fe  Fe169  1  0.405115  0.726614  0.646383  1
  Fe  Fe170  1  0.343363  0.053394  0.659216  1
  Fe  Fe171  1  0.676697  0.720061  0.659216  1
  Fe  Fe172  1  0.402682  0.547221  0.670801  1
  Fe  Fe173  1  0.736015  0.213888  0.670801  1
  Fe  Fe174  1  0.860514  0.561313  0.644094  1
  Fe  Fe175  1  0.069348  0.880555  0.670801  1
  Fe  Fe176  1  0.193847  0.227979  0.644094  1
  Fe  Fe177  1  0.132725  0.553986  0.656815  1
  Fe  Fe178  1  0.527180  0.894646  0.644094  1
  Fe  Fe179  1  0.466058  0.220653  0.656815  1
  Fe  Fe180  1  0.799391  0.887319  0.656815  1
  Fe  Fe181  1  0.093424  0.356800  0.710697  1
  Fe  Fe182  1  0.426757  0.023467  0.710697  1
  Fe  Fe183  1  0.550399  0.371827  0.686512  1
  Fe  Fe184  1  0.760090  0.690134  0.710697  1
  Fe  Fe185  1  0.883733  0.038494  0.686512  1
  Fe  Fe186  1  0.823224  0.365121  0.698686  1
  Fe  Fe187  1  0.217066  0.705160  0.686512  1
  Fe  Fe188  1  0.156558  0.031788  0.698686  1
  Fe  Fe189  1  0.489891  0.698455  0.698686  1
  Fe  Fe190  1  0.211975  0.523221  0.708336  1
  Fe  Fe191  1  0.545308  0.189888  0.708336  1
  Fe  Fe192  1  0.672355  0.539053  0.683786  1
  Fe  Fe193  1  0.878642  0.856554  0.708336  1
  Fe  Fe194  1  0.005688  0.205720  0.683786  1
  Fe  Fe195  1  0.944312  0.532700  0.696763  1
  Fe  Fe196  1  0.339021  0.872387  0.683786  1
  Fe  Fe197  1  0.277646  0.199367  0.696763  1
  Fe  Fe198  1  0.610979  0.866034  0.696763  1
