# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28432526
_cell_length_b   10.27575438
_cell_length_c   47.75975702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4802.35200637
_cell_formula_units_Z   180
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  0.718661  0.055815  0.289928  1
  Fe  Fe2  1  0.054517  0.719962  0.289927  1
  Fe  Fe3  1  0.973765  0.974994  0.317287  1
  Fe  Fe4  1  0.353840  0.012132  0.303453  1
  Fe  Fe5  1  0.684068  0.685351  0.303530  1
  Fe  Fe6  1  0.010907  0.355096  0.303453  1
  Fe  Fe7  1  0.388988  0.390295  0.289230  1
  Fe  Fe8  1  0.305934  0.640984  0.317194  1
  Fe  Fe9  1  0.639761  0.307150  0.317193  1
  Fe  Fe10  1  0.454194  0.785866  0.324621  1
  Fe  Fe11  1  0.784680  0.455388  0.324619  1
  Fe  Fe12  1  0.829040  0.830237  0.311031  1
  Fe  Fe13  1  0.201615  0.870536  0.296337  1
  Fe  Fe14  1  0.536648  0.537956  0.296711  1
  Fe  Fe15  1  0.869230  0.202927  0.296336  1
  Fe  Fe16  1  0.239325  0.240644  0.283201  1
  Fe  Fe17  1  0.163165  0.492220  0.310652  1
  Fe  Fe18  1  0.490992  0.164369  0.310650  1
  Fe  Fe19  1  0.601189  0.935878  0.331344  1
  Fe  Fe20  1  0.934726  0.602342  0.331345  1
  Fe  Fe21  1  0.856636  0.857729  0.361308  1
  Fe  Fe22  1  0.229205  0.897790  0.346701  1
  Fe  Fe23  1  0.562593  0.563725  0.347087  1
  Fe  Fe24  1  0.896655  0.230341  0.346699  1
  Fe  Fe25  1  0.268441  0.269608  0.333005  1
  Fe  Fe26  1  0.189740  0.524168  0.361241  1
  Fe  Fe27  1  0.523075  0.190829  0.361240  1
  Fe  Fe28  1  0.336427  0.671446  0.368269  1
  Fe  Fe29  1  0.670377  0.337495  0.368268  1
  Fe  Fe30  1  0.709772  0.710876  0.354076  1
  Fe  Fe31  1  0.082629  0.750222  0.339897  1
  Fe  Fe32  1  0.415972  0.417124  0.339777  1
  Fe  Fe33  1  0.749060  0.083786  0.339896  1
  Fe  Fe34  1  0.121837  0.123023  0.323604  1
  Fe  Fe35  1  0.042285  0.377645  0.354009  1
  Fe  Fe36  1  0.376539  0.043391  0.354008  1
  Fe  Fe37  1  0.483932  0.818058  0.375491  1
  Fe  Fe38  1  0.817011  0.484978  0.375491  1
  Fe  Fe39  1  0.738990  0.739960  0.404740  1
  Fe  Fe40  1  0.111364  0.779302  0.390359  1
  Fe  Fe41  1  0.444959  0.445969  0.390353  1
  Fe  Fe42  1  0.778290  0.112375  0.390359  1
  Fe  Fe43  1  0.150484  0.151528  0.375278  1
  Fe  Fe44  1  0.071963  0.406694  0.404723  1
  Fe  Fe45  1  0.405724  0.072933  0.404722  1
  Fe  Fe46  1  0.219196  0.553541  0.411991  1
  Fe  Fe47  1  0.552591  0.220146  0.411990  1
  Fe  Fe48  1  0.591967  0.592956  0.397591  1
  Fe  Fe49  1  0.964103  0.631854  0.382669  1
  Fe  Fe50  1  0.297770  0.298802  0.383272  1
  Fe  Fe51  1  0.630826  0.965131  0.382668  1
  Fe  Fe52  1  0.003725  0.004799  0.368207  1
  Fe  Fe53  1  0.925291  0.259509  0.397436  1
  Fe  Fe54  1  0.258522  0.926279  0.397437  1
  Fe  Fe55  1  0.366189  0.700613  0.419173  1
  Fe  Fe56  1  0.699685  0.367117  0.419172  1
  Fe  Fe57  1  0.621250  0.622100  0.448303  1
  Fe  Fe58  1  0.993631  0.661238  0.433650  1
  Fe  Fe59  1  0.327108  0.327998  0.433858  1
  Fe  Fe60  1  0.660349  0.994520  0.433650  1
  Fe  Fe61  1  0.032979  0.033907  0.419139  1
  Fe  Fe62  1  0.954559  0.288706  0.448225  1
  Fe  Fe63  1  0.287858  0.955408  0.448225  1
  Fe  Fe64  1  0.101463  0.435793  0.455498  1
  Fe  Fe65  1  0.434964  0.102292  0.455498  1
  Fe  Fe66  1  0.474223  0.475092  0.441053  1
  Fe  Fe67  1  0.846552  0.514256  0.426409  1
  Fe  Fe68  1  0.179965  0.180873  0.426340  1
  Fe  Fe69  1  0.513347  0.847461  0.426409  1
  Fe  Fe70  1  0.885934  0.886885  0.412000  1
  Fe  Fe71  1  0.807528  0.141646  0.441041  1
  Fe  Fe72  1  0.140777  0.808398  0.441041  1
  Fe  Fe73  1  0.248593  0.582773  0.462759  1
  Fe  Fe74  1  0.581964  0.249402  0.462759  1
  Fe  Fe75  1  0.503553  0.504281  0.491805  1
  Fe  Fe76  1  0.876010  0.543510  0.477260  1
  Fe  Fe77  1  0.209381  0.210150  0.477230  1
  Fe  Fe78  1  0.542741  0.876779  0.477260  1
  Fe  Fe79  1  0.915302  0.916111  0.462778  1
  Fe  Fe80  1  0.836890  0.170861  0.491800  1
  Fe  Fe81  1  0.170132  0.837619  0.491800  1
  Fe  Fe82  1  0.983891  0.317924  0.499025  1
  Fe  Fe83  1  0.317216  0.984599  0.499025  1
  Fe  Fe84  1  0.356463  0.357212  0.484571  1
  Fe  Fe85  1  0.729054  0.396425  0.470010  1
  Fe  Fe86  1  0.062356  0.063144  0.469987  1
  Fe  Fe87  1  0.395636  0.729843  0.470011  1
  Fe  Fe88  1  0.768275  0.769104  0.455510  1
  Fe  Fe89  1  0.689775  0.023818  0.484504  1
  Fe  Fe90  1  0.023069  0.690524  0.484504  1
  Fe  Fe91  1  0.130866  0.464976  0.506283  1
  Fe  Fe92  1  0.464286  0.131555  0.506283  1
  Fe  Fe93  1  0.385833  0.386442  0.535331  1
  Fe  Fe94  1  0.758454  0.425684  0.520839  1
  Fe  Fe95  1  0.091749  0.092397  0.520814  1
  Fe  Fe96  1  0.425035  0.759102  0.520840  1
  Fe  Fe97  1  0.797622  0.798311  0.506299  1
  Fe  Fe98  1  0.719168  0.053072  0.535319  1
  Fe  Fe99  1  0.052464  0.719777  0.535319  1
  Fe  Fe100  1  0.866295  0.200042  0.542581  1
  Fe  Fe101  1  0.199453  0.866883  0.542582  1
  Fe  Fe102  1  0.238782  0.239411  0.528070  1
  Fe  Fe103  1  0.611337  0.278630  0.513521  1
  Fe  Fe104  1  0.944693  0.945362  0.513593  1
  Fe  Fe105  1  0.277962  0.612006  0.513521  1
  Fe  Fe106  1  0.650586  0.651296  0.499081  1
  Fe  Fe107  1  0.572142  0.906035  0.528098  1
  Fe  Fe108  1  0.905406  0.572772  0.528098  1
  Fe  Fe109  1  0.013226  0.347138  0.549814  1
  Fe  Fe110  1  0.346570  0.013794  0.549814  1
  Fe  Fe111  1  0.268208  0.268697  0.578921  1
  Fe  Fe112  1  0.640700  0.307839  0.564245  1
  Fe  Fe113  1  0.974121  0.974650  0.564458  1
  Fe  Fe114  1  0.307311  0.641228  0.564245  1
  Fe  Fe115  1  0.679936  0.680505  0.549888  1
  Fe  Fe116  1  0.601575  0.935259  0.578959  1
  Fe  Fe117  1  0.934770  0.602065  0.578960  1
  Fe  Fe118  1  0.748560  0.082298  0.586117  1
  Fe  Fe119  1  0.081830  0.749028  0.586117  1
  Fe  Fe120  1  0.121177  0.121685  0.571646  1
  Fe  Fe121  1  0.493617  0.160754  0.557054  1
  Fe  Fe122  1  0.826981  0.827529  0.557074  1
  Fe  Fe123  1  0.160205  0.494167  0.557054  1
  Fe  Fe124  1  0.532923  0.533511  0.542571  1
  Fe  Fe125  1  0.454419  0.788435  0.571707  1
  Fe  Fe126  1  0.787926  0.454928  0.571706  1
  Fe  Fe127  1  0.895766  0.229109  0.593356  1
  Fe  Fe128  1  0.228661  0.896214  0.593357  1
  Fe  Fe129  1  0.150648  0.151018  0.622520  1
  Fe  Fe130  1  0.522972  0.189808  0.607778  1
  Fe  Fe131  1  0.856306  0.856713  0.607784  1
  Fe  Fe132  1  0.189400  0.523381  0.607779  1
  Fe  Fe133  1  0.562334  0.562781  0.593317  1
  Fe  Fe134  1  0.483835  0.817927  0.622718  1
  Fe  Fe135  1  0.817556  0.484207  0.622717  1
  Fe  Fe136  1  0.631129  0.964280  0.629912  1
  Fe  Fe137  1  0.963931  0.631480  0.629913  1
  Fe  Fe138  1  0.003621  0.004010  0.615464  1
  Fe  Fe139  1  0.375885  0.042937  0.600562  1
  Fe  Fe140  1  0.709252  0.709683  0.600708  1
  Fe  Fe141  1  0.042508  0.376314  0.600562  1
  Fe  Fe142  1  0.415225  0.415694  0.586120  1
  Fe  Fe143  1  0.336644  0.670426  0.614860  1
  Fe  Fe144  1  0.670040  0.337029  0.614860  1
  Fe  Fe145  1  0.777887  0.111563  0.636896  1
  Fe  Fe146  1  0.111241  0.778212  0.636897  1
  Fe  Fe147  1  0.032912  0.033170  0.666829  1
  Fe  Fe148  1  0.405459  0.071829  0.651158  1
  Fe  Fe149  1  0.738219  0.738508  0.651536  1
  Fe  Fe150  1  0.071538  0.405750  0.651159  1
  Fe  Fe151  1  0.444787  0.445114  0.636960  1
  Fe  Fe152  1  0.366013  0.699239  0.665199  1
  Fe  Fe153  1  0.698992  0.366261  0.665199  1
  Fe  Fe154  1  0.511423  0.848545  0.674198  1
  Fe  Fe155  1  0.848301  0.511663  0.674198  1
  Fe  Fe156  1  0.885331  0.885584  0.658282  1
  Fe  Fe157  1  0.257745  0.925643  0.644071  1
  Fe  Fe158  1  0.591887  0.592195  0.643978  1
  Fe  Fe159  1  0.925332  0.258055  0.644070  1
  Fe  Fe160  1  0.297840  0.298193  0.629845  1
  Fe  Fe161  1  0.218686  0.551972  0.658381  1
  Fe  Fe162  1  0.551709  0.218945  0.658381  1
  Fe  Fe163  1  0.661239  0.994443  0.680903  1
  Fe  Fe164  1  0.994254  0.661436  0.680905  1
  Fe  Fe165  1  0.915322  0.915424  0.708115  1
  Fe  Fe166  1  0.279794  0.956174  0.694646  1
  Fe  Fe167  1  0.620777  0.620981  0.694190  1
  Fe  Fe168  1  0.955975  0.279961  0.694646  1
  Fe  Fe169  1  0.328683  0.328881  0.681000  1
  Fe  Fe170  1  0.247077  0.577546  0.708806  1
  Fe  Fe171  1  0.577446  0.247179  0.708806  1
  Fe  Fe172  1  0.394834  0.728069  0.715146  1
  Fe  Fe173  1  0.727965  0.394940  0.715145  1
  Fe  Fe174  1  0.766300  0.766414  0.701997  1
  Fe  Fe175  1  0.143036  0.803976  0.687525  1
  Fe  Fe176  1  0.475631  0.475813  0.687895  1
  Fe  Fe177  1  0.803770  0.143219  0.687523  1
  Fe  Fe178  1  0.182227  0.182472  0.673204  1
  Fe  Fe179  1  0.097379  0.431640  0.701603  1
  Fe  Fe180  1  0.431534  0.097495  0.701602  1
