# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37870066
_cell_length_b   10.37302860
_cell_length_c   45.93540300
_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   4705.42066729
_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  0.657835  0.996071  0.290748  1
  Fe  Fe2  1  0.995813  0.658035  0.290709  1
  Fe  Fe3  1  0.956727  0.956725  0.332484  1
  Fe  Fe4  1  0.320854  0.963861  0.307446  1
  Fe  Fe5  1  0.661397  0.661509  0.312464  1
  Fe  Fe6  1  0.963768  0.321007  0.307475  1
  Fe  Fe7  1  0.361449  0.361667  0.301435  1
  Fe  Fe8  1  0.264331  0.602408  0.321742  1
  Fe  Fe9  1  0.602197  0.264399  0.321759  1
  Fe  Fe10  1  0.415060  0.743763  0.328866  1
  Fe  Fe11  1  0.743656  0.415124  0.328878  1
  Fe  Fe12  1  0.811553  0.811662  0.321223  1
  Fe  Fe13  1  0.134028  0.835851  0.298712  1
  Fe  Fe14  1  0.509726  0.509801  0.307708  1
  Fe  Fe15  1  0.835731  0.134203  0.298743  1
  Fe  Fe16  1  0.211280  0.211526  0.295550  1
  Fe  Fe17  1  0.124250  0.449789  0.316990  1
  Fe  Fe18  1  0.449439  0.124410  0.316972  1
  Fe  Fe19  1  0.561867  0.894058  0.332786  1
  Fe  Fe20  1  0.893862  0.561948  0.332766  1
  Fe  Fe21  1  0.861583  0.861517  0.372039  1
  Fe  Fe22  1  0.195813  0.868274  0.348375  1
  Fe  Fe23  1  0.563112  0.563150  0.357692  1
  Fe  Fe24  1  0.868347  0.195966  0.348414  1
  Fe  Fe25  1  0.265387  0.265550  0.346389  1
  Fe  Fe26  1  0.173978  0.501845  0.365775  1
  Fe  Fe27  1  0.501614  0.173940  0.365751  1
  Fe  Fe28  1  0.322299  0.650198  0.371678  1
  Fe  Fe29  1  0.650092  0.322272  0.371686  1
  Fe  Fe30  1  0.711226  0.711246  0.362839  1
  Fe  Fe31  1  0.043555  0.712365  0.340512  1
  Fe  Fe32  1  0.413578  0.413668  0.351414  1
  Fe  Fe33  1  0.712601  0.043665  0.340548  1
  Fe  Fe34  1  0.112150  0.112281  0.336051  1
  Fe  Fe35  1  0.021605  0.350322  0.358025  1
  Fe  Fe36  1  0.349944  0.021620  0.357998  1
  Fe  Fe37  1  0.469902  0.800366  0.377030  1
  Fe  Fe38  1  0.800293  0.469895  0.377044  1
  Fe  Fe39  1  0.764733  0.764630  0.412128  1
  Fe  Fe40  1  0.097294  0.768210  0.388339  1
  Fe  Fe41  1  0.467951  0.467952  0.401221  1
  Fe  Fe42  1  0.768446  0.097349  0.388378  1
  Fe  Fe43  1  0.167856  0.167913  0.388425  1
  Fe  Fe44  1  0.075565  0.405049  0.406839  1
  Fe  Fe45  1  0.404837  0.075433  0.406801  1
  Fe  Fe46  1  0.226688  0.557139  0.414401  1
  Fe  Fe47  1  0.556849  0.226575  0.414371  1
  Fe  Fe48  1  0.616719  0.616646  0.406516  1
  Fe  Fe49  1  0.947368  0.616009  0.381685  1
  Fe  Fe50  1  0.319598  0.319666  0.396020  1
  Fe  Fe51  1  0.616175  0.947425  0.381698  1
  Fe  Fe52  1  0.016227  0.016195  0.380168  1
  Fe  Fe53  1  0.919520  0.250544  0.396571  1
  Fe  Fe54  1  0.250450  0.919255  0.396544  1
  Fe  Fe55  1  0.377381  0.704873  0.420498  1
  Fe  Fe56  1  0.704879  0.377179  0.420494  1
  Fe  Fe57  1  0.671340  0.671171  0.455296  1
  Fe  Fe58  1  0.000544  0.672345  0.430075  1
  Fe  Fe59  1  0.374673  0.374679  0.445172  1
  Fe  Fe60  1  0.672575  0.000545  0.430091  1
  Fe  Fe61  1  0.069614  0.069401  0.428908  1
  Fe  Fe62  1  0.974959  0.303315  0.444700  1
  Fe  Fe63  1  0.303378  0.974567  0.444674  1
  Fe  Fe64  1  0.129950  0.460475  0.455395  1
  Fe  Fe65  1  0.460241  0.129719  0.455358  1
  Fe  Fe66  1  0.523416  0.523276  0.450505  1
  Fe  Fe67  1  0.854642  0.523162  0.425640  1
  Fe  Fe68  1  0.223037  0.222983  0.437929  1
  Fe  Fe69  1  0.523308  0.854596  0.425621  1
  Fe  Fe70  1  0.917498  0.917354  0.420396  1
  Fe  Fe71  1  0.821687  0.151835  0.436800  1
  Fe  Fe72  1  0.151907  0.821151  0.436769  1
  Fe  Fe73  1  0.281464  0.611752  0.463029  1
  Fe  Fe74  1  0.611581  0.281183  0.462984  1
  Fe  Fe75  1  0.578771  0.578540  0.499503  1
  Fe  Fe76  1  0.909188  0.577985  0.474195  1
  Fe  Fe77  1  0.277867  0.277708  0.486712  1
  Fe  Fe78  1  0.578236  0.909059  0.474171  1
  Fe  Fe79  1  0.971712  0.971415  0.468932  1
  Fe  Fe80  1  0.876443  0.206010  0.485241  1
  Fe  Fe81  1  0.206192  0.875781  0.485207  1
  Fe  Fe82  1  0.029415  0.357667  0.493050  1
  Fe  Fe83  1  0.357830  0.028871  0.493030  1
  Fe  Fe84  1  0.429850  0.429729  0.494097  1
  Fe  Fe85  1  0.760341  0.431585  0.469244  1
  Fe  Fe86  1  0.123984  0.123655  0.477484  1
  Fe  Fe87  1  0.431905  0.760255  0.469254  1
  Fe  Fe88  1  0.819943  0.819739  0.460913  1
  Fe  Fe89  1  0.726979  0.055237  0.478721  1
  Fe  Fe90  1  0.055353  0.726580  0.478709  1
  Fe  Fe91  1  0.184805  0.514952  0.503925  1
  Fe  Fe92  1  0.514841  0.184438  0.503885  1
  Fe  Fe93  1  0.484927  0.484701  0.542826  1
  Fe  Fe94  1  0.815488  0.486581  0.518004  1
  Fe  Fe95  1  0.178666  0.178213  0.525925  1
  Fe  Fe96  1  0.487005  0.815323  0.518018  1
  Fe  Fe97  1  0.874794  0.874469  0.509635  1
  Fe  Fe98  1  0.781931  0.109893  0.527378  1
  Fe  Fe99  1  0.110114  0.781435  0.527371  1
  Fe  Fe100  1  0.931111  0.260569  0.533735  1
  Fe  Fe101  1  0.260850  0.930320  0.533705  1
  Fe  Fe102  1  0.332645  0.332353  0.535237  1
  Fe  Fe103  1  0.666770  0.335768  0.511579  1
  Fe  Fe104  1  0.026179  0.025780  0.517323  1
  Fe  Fe105  1  0.336160  0.666864  0.511631  1
  Fe  Fe106  1  0.726362  0.726098  0.504020  1
  Fe  Fe107  1  0.633099  0.963813  0.522790  1
  Fe  Fe108  1  0.964052  0.632726  0.522816  1
  Fe  Fe109  1  0.083812  0.412291  0.541530  1
  Fe  Fe110  1  0.412580  0.083109  0.541513  1
  Fe  Fe111  1  0.387248  0.386839  0.583611  1
  Fe  Fe112  1  0.721885  0.390342  0.560175  1
  Fe  Fe113  1  0.080672  0.080162  0.565448  1
  Fe  Fe114  1  0.390835  0.721874  0.560229  1
  Fe  Fe115  1  0.781285  0.780914  0.552754  1
  Fe  Fe116  1  0.687739  0.018529  0.571441  1
  Fe  Fe117  1  0.018879  0.687261  0.571467  1
  Fe  Fe118  1  0.837088  0.164577  0.576088  1
  Fe  Fe119  1  0.164913  0.836499  0.576091  1
  Fe  Fe120  1  0.233674  0.233098  0.574258  1
  Fe  Fe121  1  0.569521  0.239092  0.552373  1
  Fe  Fe122  1  0.929610  0.929180  0.558347  1
  Fe  Fe123  1  0.239571  0.569508  0.552415  1
  Fe  Fe124  1  0.634048  0.633716  0.548443  1
  Fe  Fe125  1  0.542225  0.870169  0.566873  1
  Fe  Fe126  1  0.870449  0.541687  0.566855  1
  Fe  Fe127  1  0.985788  0.315446  0.582287  1
  Fe  Fe128  1  0.315858  0.984891  0.582266  1
  Fe  Fe129  1  0.288550  0.287899  0.622767  1
  Fe  Fe130  1  0.624171  0.293472  0.600861  1
  Fe  Fe131  1  0.984781  0.984243  0.607078  1
  Fe  Fe132  1  0.294037  0.624002  0.600906  1
  Fe  Fe133  1  0.689184  0.688730  0.597512  1
  Fe  Fe134  1  0.596327  0.925260  0.615961  1
  Fe  Fe135  1  0.925675  0.595702  0.615944  1
  Fe  Fe136  1  0.741801  0.073276  0.619986  1
  Fe  Fe137  1  0.073734  0.741230  0.620013  1
  Fe  Fe138  1  0.135507  0.134848  0.613129  1
  Fe  Fe139  1  0.467369  0.137566  0.590120  1
  Fe  Fe140  1  0.836030  0.835556  0.601512  1
  Fe  Fe141  1  0.138347  0.466951  0.590139  1
  Fe  Fe142  1  0.539906  0.539552  0.591406  1
  Fe  Fe143  1  0.445463  0.776017  0.608892  1
  Fe  Fe144  1  0.776221  0.444870  0.608839  1
  Fe  Fe145  1  0.891889  0.220482  0.624816  1
  Fe  Fe146  1  0.220969  0.891177  0.624833  1
  Fe  Fe147  1  0.189394  0.188652  0.660622  1
  Fe  Fe148  1  0.521603  0.192410  0.638971  1
  Fe  Fe149  1  0.892326  0.891765  0.650050  1
  Fe  Fe150  1  0.193158  0.521060  0.638995  1
  Fe  Fe151  1  0.594267  0.593762  0.640089  1
  Fe  Fe152  1  0.500715  0.826364  0.657666  1
  Fe  Fe153  1  0.826848  0.500061  0.657618  1
  Fe  Fe154  1  0.647666  0.982270  0.665095  1
  Fe  Fe155  1  0.982812  0.646996  0.665081  1
  Fe  Fe156  1  0.043142  0.042510  0.655249  1
  Fe  Fe157  1  0.370898  0.039109  0.631100  1
  Fe  Fe158  1  0.745231  0.744677  0.646547  1
  Fe  Fe159  1  0.039972  0.370331  0.631116  1
  Fe  Fe160  1  0.442244  0.441721  0.631599  1
  Fe  Fe161  1  0.348962  0.674196  0.649707  1
  Fe  Fe162  1  0.674631  0.348352  0.649655  1
  Fe  Fe163  1  0.801536  0.126817  0.668069  1
  Fe  Fe164  1  0.127323  0.800912  0.668105  1
  Fe  Fe165  1  0.111918  0.111346  0.705157  1
  Fe  Fe166  1  0.409762  0.102213  0.680785  1
  Fe  Fe167  1  0.804588  0.803976  0.696104  1
  Fe  Fe168  1  0.102946  0.409101  0.680798  1
  Fe  Fe169  1  0.494548  0.493897  0.681540  1
  Fe  Fe170  1  0.394714  0.730096  0.700275  1
  Fe  Fe171  1  0.730742  0.393972  0.700226  1
  Fe  Fe172  1  0.544557  0.894445  0.707065  1
  Fe  Fe173  1  0.895068  0.543834  0.707029  1
  Fe  Fe174  1  0.958461  0.958034  0.700121  1
  Fe  Fe175  1  0.276066  0.942840  0.674387  1
  Fe  Fe176  1  0.650820  0.650155  0.689847  1
  Fe  Fe177  1  0.943565  0.275456  0.674367  1
  Fe  Fe178  1  0.345742  0.345084  0.671428  1
  Fe  Fe179  1  0.228421  0.580315  0.689487  1
  Fe  Fe180  1  0.580949  0.227794  0.689454  1
