# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28465598
_cell_length_b   10.28013779
_cell_length_c   47.76403343
_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   4804.98527974
_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  0.718650  0.055280  0.289885  1
  Fe  Fe2  1  0.054521  0.719410  0.289885  1
  Fe  Fe3  1  0.973862  0.974582  0.317315  1
  Fe  Fe4  1  0.353951  0.011651  0.303485  1
  Fe  Fe5  1  0.684110  0.684859  0.303544  1
  Fe  Fe6  1  0.010932  0.354685  0.303486  1
  Fe  Fe7  1  0.388983  0.389745  0.289206  1
  Fe  Fe8  1  0.305953  0.640594  0.317203  1
  Fe  Fe9  1  0.639878  0.306666  0.317202  1
  Fe  Fe10  1  0.454257  0.785384  0.324649  1
  Fe  Fe11  1  0.784688  0.454958  0.324648  1
  Fe  Fe12  1  0.829128  0.829832  0.311057  1
  Fe  Fe13  1  0.201647  0.870116  0.296339  1
  Fe  Fe14  1  0.536664  0.537427  0.296723  1
  Fe  Fe15  1  0.869354  0.202412  0.296338  1
  Fe  Fe16  1  0.239199  0.239969  0.283146  1
  Fe  Fe17  1  0.163323  0.491732  0.310670  1
  Fe  Fe18  1  0.491013  0.164030  0.310670  1
  Fe  Fe19  1  0.601245  0.935509  0.331332  1
  Fe  Fe20  1  0.934832  0.601922  0.331332  1
  Fe  Fe21  1  0.856712  0.857360  0.361290  1
  Fe  Fe22  1  0.229285  0.897407  0.346692  1
  Fe  Fe23  1  0.562658  0.563326  0.347083  1
  Fe  Fe24  1  0.896737  0.229955  0.346691  1
  Fe  Fe25  1  0.268517  0.269205  0.332984  1
  Fe  Fe26  1  0.189814  0.523807  0.361218  1
  Fe  Fe27  1  0.523160  0.190459  0.361218  1
  Fe  Fe28  1  0.336499  0.671104  0.368251  1
  Fe  Fe29  1  0.670469  0.337133  0.368251  1
  Fe  Fe30  1  0.709846  0.710499  0.354065  1
  Fe  Fe31  1  0.082708  0.749843  0.339877  1
  Fe  Fe32  1  0.416053  0.416731  0.339744  1
  Fe  Fe33  1  0.749158  0.083390  0.339877  1
  Fe  Fe34  1  0.121949  0.122645  0.323590  1
  Fe  Fe35  1  0.042379  0.377260  0.353995  1
  Fe  Fe36  1  0.376606  0.043033  0.353995  1
  Fe  Fe37  1  0.484022  0.817734  0.375478  1
  Fe  Fe38  1  0.817112  0.484644  0.375478  1
  Fe  Fe39  1  0.739065  0.739647  0.404720  1
  Fe  Fe40  1  0.111447  0.778982  0.390341  1
  Fe  Fe41  1  0.445039  0.445642  0.390327  1
  Fe  Fe42  1  0.778377  0.112051  0.390340  1
  Fe  Fe43  1  0.150576  0.151197  0.375271  1
  Fe  Fe44  1  0.072046  0.406377  0.404697  1
  Fe  Fe45  1  0.405795  0.072628  0.404697  1
  Fe  Fe46  1  0.219270  0.553232  0.411960  1
  Fe  Fe47  1  0.552660  0.219842  0.411960  1
  Fe  Fe48  1  0.592048  0.592640  0.397569  1
  Fe  Fe49  1  0.964191  0.631534  0.382654  1
  Fe  Fe50  1  0.297865  0.298481  0.383250  1
  Fe  Fe51  1  0.630922  0.964803  0.382654  1
  Fe  Fe52  1  0.003811  0.004448  0.368192  1
  Fe  Fe53  1  0.925362  0.259196  0.397417  1
  Fe  Fe54  1  0.258605  0.925954  0.397417  1
  Fe  Fe55  1  0.366261  0.700310  0.419145  1
  Fe  Fe56  1  0.699750  0.366821  0.419145  1
  Fe  Fe57  1  0.621314  0.621832  0.448269  1
  Fe  Fe58  1  0.993705  0.660960  0.433621  1
  Fe  Fe59  1  0.327182  0.327723  0.433827  1
  Fe  Fe60  1  0.660421  0.994244  0.433621  1
  Fe  Fe61  1  0.033049  0.033609  0.419112  1
  Fe  Fe62  1  0.954622  0.288440  0.448192  1
  Fe  Fe63  1  0.287922  0.955140  0.448192  1
  Fe  Fe64  1  0.101528  0.435530  0.455461  1
  Fe  Fe65  1  0.435023  0.102035  0.455461  1
  Fe  Fe66  1  0.474289  0.474817  0.441019  1
  Fe  Fe67  1  0.846627  0.513965  0.426382  1
  Fe  Fe68  1  0.180041  0.180590  0.426316  1
  Fe  Fe69  1  0.513415  0.847177  0.426382  1
  Fe  Fe70  1  0.886006  0.886578  0.411972  1
  Fe  Fe71  1  0.807595  0.141377  0.441010  1
  Fe  Fe72  1  0.140848  0.808124  0.441010  1
  Fe  Fe73  1  0.248652  0.582516  0.462719  1
  Fe  Fe74  1  0.582019  0.249149  0.462719  1
  Fe  Fe75  1  0.503604  0.504058  0.491761  1
  Fe  Fe76  1  0.876068  0.543270  0.477219  1
  Fe  Fe77  1  0.209439  0.209914  0.477191  1
  Fe  Fe78  1  0.542795  0.876543  0.477219  1
  Fe  Fe79  1  0.915360  0.915857  0.462738  1
  Fe  Fe80  1  0.836941  0.170640  0.491756  1
  Fe  Fe81  1  0.170186  0.837395  0.491756  1
  Fe  Fe82  1  0.983939  0.317708  0.498979  1
  Fe  Fe83  1  0.317264  0.984383  0.498979  1
  Fe  Fe84  1  0.356519  0.356984  0.484528  1
  Fe  Fe85  1  0.729108  0.396179  0.469970  1
  Fe  Fe86  1  0.062412  0.062898  0.469948  1
  Fe  Fe87  1  0.395693  0.729594  0.469970  1
  Fe  Fe88  1  0.768336  0.768843  0.455475  1
  Fe  Fe89  1  0.689830  0.023590  0.484462  1
  Fe  Fe90  1  0.023125  0.690294  0.484462  1
  Fe  Fe91  1  0.130915  0.464764  0.506234  1
  Fe  Fe92  1  0.464331  0.131348  0.506234  1
  Fe  Fe93  1  0.385873  0.386264  0.535278  1
  Fe  Fe94  1  0.758491  0.425488  0.520786  1
  Fe  Fe95  1  0.091790  0.092201  0.520762  1
  Fe  Fe96  1  0.425076  0.758903  0.520786  1
  Fe  Fe97  1  0.797668  0.798101  0.506249  1
  Fe  Fe98  1  0.719205  0.052896  0.535265  1
  Fe  Fe99  1  0.052505  0.719596  0.535265  1
  Fe  Fe100  1  0.866328  0.199872  0.542525  1
  Fe  Fe101  1  0.199492  0.866708  0.542525  1
  Fe  Fe102  1  0.238824  0.239225  0.528018  1
  Fe  Fe103  1  0.611378  0.278427  0.513470  1
  Fe  Fe104  1  0.944735  0.945158  0.513541  1
  Fe  Fe105  1  0.278005  0.611800  0.513470  1
  Fe  Fe106  1  0.650635  0.651079  0.499033  1
  Fe  Fe107  1  0.572181  0.905849  0.528043  1
  Fe  Fe108  1  0.905448  0.572582  0.528043  1
  Fe  Fe109  1  0.013259  0.346971  0.549755  1
  Fe  Fe110  1  0.346602  0.013629  0.549755  1
  Fe  Fe111  1  0.268234  0.268562  0.578856  1
  Fe  Fe112  1  0.640723  0.307684  0.564182  1
  Fe  Fe113  1  0.974146  0.974495  0.564393  1
  Fe  Fe114  1  0.307337  0.641070  0.564182  1
  Fe  Fe115  1  0.679969  0.680338  0.549827  1
  Fe  Fe116  1  0.601596  0.935128  0.578891  1
  Fe  Fe117  1  0.934800  0.601924  0.578891  1
  Fe  Fe118  1  0.748583  0.082176  0.586052  1
  Fe  Fe119  1  0.081860  0.748899  0.586052  1
  Fe  Fe120  1  0.121201  0.121539  0.571582  1
  Fe  Fe121  1  0.493646  0.160598  0.556994  1
  Fe  Fe122  1  0.827009  0.827368  0.557010  1
  Fe  Fe123  1  0.160239  0.494005  0.556994  1
  Fe  Fe124  1  0.532959  0.533338  0.542516  1
  Fe  Fe125  1  0.454443  0.788281  0.571639  1
  Fe  Fe126  1  0.787944  0.454781  0.571639  1
  Fe  Fe127  1  0.895782  0.228994  0.593288  1
  Fe  Fe128  1  0.228689  0.896087  0.593289  1
  Fe  Fe129  1  0.150641  0.150906  0.622442  1
  Fe  Fe130  1  0.522988  0.189702  0.607709  1
  Fe  Fe131  1  0.856319  0.856603  0.607706  1
  Fe  Fe132  1  0.189418  0.523273  0.607709  1
  Fe  Fe133  1  0.562355  0.562659  0.593253  1
  Fe  Fe134  1  0.483845  0.817820  0.622635  1
  Fe  Fe135  1  0.817555  0.484110  0.622634  1
  Fe  Fe136  1  0.631150  0.964184  0.629829  1
  Fe  Fe137  1  0.963931  0.631404  0.629830  1
  Fe  Fe138  1  0.003628  0.003902  0.615385  1
  Fe  Fe139  1  0.375896  0.042826  0.600489  1
  Fe  Fe140  1  0.709274  0.709570  0.600632  1
  Fe  Fe141  1  0.042531  0.376192  0.600489  1
  Fe  Fe142  1  0.415251  0.415568  0.586057  1
  Fe  Fe143  1  0.336646  0.670321  0.614788  1
  Fe  Fe144  1  0.670049  0.336917  0.614788  1
  Fe  Fe145  1  0.777911  0.111496  0.636822  1
  Fe  Fe146  1  0.111257  0.778151  0.636823  1
  Fe  Fe147  1  0.032916  0.033122  0.666759  1
  Fe  Fe148  1  0.405494  0.071771  0.651070  1
  Fe  Fe149  1  0.738239  0.738459  0.651451  1
  Fe  Fe150  1  0.071549  0.405717  0.651070  1
  Fe  Fe151  1  0.444805  0.445046  0.636889  1
  Fe  Fe152  1  0.366049  0.699181  0.665130  1
  Fe  Fe153  1  0.698983  0.366247  0.665130  1
  Fe  Fe154  1  0.511376  0.848543  0.674115  1
  Fe  Fe155  1  0.848345  0.511572  0.674115  1
  Fe  Fe156  1  0.885347  0.885548  0.658197  1
  Fe  Fe157  1  0.257772  0.925570  0.643993  1
  Fe  Fe158  1  0.591907  0.592138  0.643902  1
  Fe  Fe159  1  0.925337  0.258005  0.643992  1
  Fe  Fe160  1  0.297844  0.298100  0.629769  1
  Fe  Fe161  1  0.218696  0.551931  0.658309  1
  Fe  Fe162  1  0.551724  0.218901  0.658309  1
  Fe  Fe163  1  0.661298  0.994398  0.680778  1
  Fe  Fe164  1  0.994230  0.661471  0.680779  1
  Fe  Fe165  1  0.915447  0.915566  0.708054  1
  Fe  Fe166  1  0.279764  0.956215  0.694523  1
  Fe  Fe167  1  0.620822  0.620995  0.694068  1
  Fe  Fe168  1  0.956043  0.279919  0.694522  1
  Fe  Fe169  1  0.328739  0.328912  0.680903  1
  Fe  Fe170  1  0.247176  0.577588  0.708724  1
  Fe  Fe171  1  0.577469  0.247297  0.708724  1
  Fe  Fe172  1  0.394971  0.728261  0.715106  1
  Fe  Fe173  1  0.728141  0.395092  0.715106  1
  Fe  Fe174  1  0.766342  0.766470  0.701897  1
  Fe  Fe175  1  0.143108  0.803829  0.687407  1
  Fe  Fe176  1  0.475680  0.475845  0.687798  1
  Fe  Fe177  1  0.803653  0.143272  0.687407  1
  Fe  Fe178  1  0.182317  0.182515  0.673081  1
  Fe  Fe179  1  0.097340  0.431758  0.701494  1
  Fe  Fe180  1  0.431636  0.097467  0.701494  1
