# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28360458
_cell_length_b   10.28014083
_cell_length_c   47.76311692
_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   4804.40329614
_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  0.712664  0.046635  0.292352  1
  Fe  Fe2  1  0.050645  0.714908  0.291682  1
  Fe  Fe3  1  0.966808  0.967812  0.319630  1
  Fe  Fe4  1  0.348351  0.005990  0.305884  1
  Fe  Fe5  1  0.672059  0.682295  0.305885  1
  Fe  Fe6  1  0.007284  0.341214  0.306340  1
  Fe  Fe7  1  0.380938  0.384616  0.291682  1
  Fe  Fe8  1  0.299367  0.633297  0.319505  1
  Fe  Fe9  1  0.633878  0.300739  0.319629  1
  Fe  Fe10  1  0.445786  0.779697  0.327328  1
  Fe  Fe11  1  0.899968  0.567110  0.285300  1
  Fe  Fe12  1  0.824454  0.818937  0.313002  1
  Fe  Fe13  1  0.196479  0.864739  0.298913  1
  Fe  Fe14  1  0.530774  0.530448  0.298912  1
  Fe  Fe15  1  0.861770  0.195735  0.298509  1
  Fe  Fe16  1  0.233140  0.233939  0.285299  1
  Fe  Fe17  1  0.152428  0.486364  0.312610  1
  Fe  Fe18  1  0.485000  0.158382  0.313002  1
  Fe  Fe19  1  0.595186  0.929090  0.333650  1
  Fe  Fe20  1  0.929119  0.595964  0.335279  1
  Fe  Fe21  1  0.850185  0.850718  0.363588  1
  Fe  Fe22  1  0.222604  0.890442  0.349340  1
  Fe  Fe23  1  0.556549  0.556496  0.349340  1
  Fe  Fe24  1  0.889860  0.223754  0.348958  1
  Fe  Fe25  1  0.262053  0.263030  0.335279  1
  Fe  Fe26  1  0.183290  0.517168  0.363521  1
  Fe  Fe27  1  0.516838  0.184063  0.363588  1
  Fe  Fe28  1  0.330248  0.664115  0.370642  1
  Fe  Fe29  1  0.779756  0.450642  0.326294  1
  Fe  Fe30  1  0.702759  0.704209  0.356418  1
  Fe  Fe31  1  0.076376  0.743311  0.342100  1
  Fe  Fe32  1  0.409405  0.410280  0.342100  1
  Fe  Fe33  1  0.742754  0.076663  0.342212  1
  Fe  Fe34  1  0.116729  0.113667  0.326294  1
  Fe  Fe35  1  0.036190  0.370076  0.356508  1
  Fe  Fe36  1  0.370324  0.036644  0.356418  1
  Fe  Fe37  1  0.477450  0.811310  0.377969  1
  Fe  Fe38  1  0.810537  0.478106  0.377777  1
  Fe  Fe39  1  0.732302  0.733224  0.407125  1
  Fe  Fe40  1  0.105100  0.772515  0.392703  1
  Fe  Fe41  1  0.438670  0.438944  0.392703  1
  Fe  Fe42  1  0.771769  0.105614  0.392706  1
  Fe  Fe43  1  0.144246  0.144396  0.377777  1
  Fe  Fe44  1  0.065730  0.399559  0.407160  1
  Fe  Fe45  1  0.399395  0.066131  0.407125  1
  Fe  Fe46  1  0.212831  0.546652  0.414356  1
  Fe  Fe47  1  0.664163  0.330811  0.370582  1
  Fe  Fe48  1  0.585555  0.586026  0.399923  1
  Fe  Fe49  1  0.958041  0.625299  0.385624  1
  Fe  Fe50  1  0.291444  0.291896  0.385624  1
  Fe  Fe51  1  0.624462  0.958314  0.385027  1
  Fe  Fe52  1  0.996943  0.998031  0.370582  1
  Fe  Fe53  1  0.918812  0.252648  0.399781  1
  Fe  Fe54  1  0.252190  0.919392  0.399924  1
  Fe  Fe55  1  0.359846  0.693658  0.421558  1
  Fe  Fe56  1  0.693281  0.360296  0.421523  1
  Fe  Fe57  1  0.614814  0.615251  0.450661  1
  Fe  Fe58  1  0.987355  0.654537  0.436232  1
  Fe  Fe59  1  0.320741  0.321151  0.436232  1
  Fe  Fe60  1  0.653931  0.987727  0.436021  1
  Fe  Fe61  1  0.026485  0.027092  0.421523  1
  Fe  Fe62  1  0.948105  0.281884  0.450589  1
  Fe  Fe63  1  0.281471  0.948594  0.450661  1
  Fe  Fe64  1  0.095113  0.428885  0.457900  1
  Fe  Fe65  1  0.546223  0.213320  0.414361  1
  Fe  Fe66  1  0.467836  0.468217  0.443421  1
  Fe  Fe67  1  0.840135  0.507439  0.428775  1
  Fe  Fe68  1  0.173636  0.173939  0.428775  1
  Fe  Fe69  1  0.506878  0.840682  0.428833  1
  Fe  Fe70  1  0.879500  0.880043  0.414361  1
  Fe  Fe71  1  0.801066  0.134854  0.443405  1
  Fe  Fe72  1  0.134430  0.801624  0.443421  1
  Fe  Fe73  1  0.242197  0.575960  0.465138  1
  Fe  Fe74  1  0.575565  0.242628  0.465151  1
  Fe  Fe75  1  0.497149  0.497463  0.494183  1
  Fe  Fe76  1  0.869576  0.536737  0.479631  1
  Fe  Fe77  1  0.202990  0.203323  0.479631  1
  Fe  Fe78  1  0.536277  0.870024  0.479655  1
  Fe  Fe79  1  0.908865  0.909328  0.465151  1
  Fe  Fe80  1  0.830395  0.164126  0.494168  1
  Fe  Fe81  1  0.163732  0.830879  0.494183  1
  Fe  Fe82  1  0.977427  0.311149  0.501385  1
  Fe  Fe83  1  0.428580  0.095515  0.457890  1
  Fe  Fe84  1  0.350060  0.350426  0.486948  1
  Fe  Fe85  1  0.722621  0.389643  0.472373  1
  Fe  Fe86  1  0.055888  0.056376  0.472373  1
  Fe  Fe87  1  0.389245  0.723000  0.472398  1
  Fe  Fe88  1  0.761744  0.762351  0.457891  1
  Fe  Fe89  1  0.683330  0.017068  0.486876  1
  Fe  Fe90  1  0.016687  0.683799  0.486948  1
  Fe  Fe91  1  0.124456  0.458171  0.508658  1
  Fe  Fe92  1  0.457874  0.124833  0.508662  1
  Fe  Fe93  1  0.379401  0.379716  0.537701  1
  Fe  Fe94  1  0.751988  0.418959  0.523200  1
  Fe  Fe95  1  0.085261  0.085686  0.523200  1
  Fe  Fe96  1  0.418617  0.752316  0.523228  1
  Fe  Fe97  1  0.791119  0.791589  0.508662  1
  Fe  Fe98  1  0.712692  0.046374  0.537682  1
  Fe  Fe99  1  0.046034  0.713082  0.537701  1
  Fe  Fe100  1  0.859715  0.193388  0.544945  1
  Fe  Fe101  1  0.310797  0.977845  0.501439  1
  Fe  Fe102  1  0.232362  0.232636  0.530449  1
  Fe  Fe103  1  0.604933  0.271935  0.515957  1
  Fe  Fe104  1  0.938228  0.938639  0.515957  1
  Fe  Fe105  1  0.271539  0.605245  0.515890  1
  Fe  Fe106  1  0.644122  0.644520  0.501439  1
  Fe  Fe107  1  0.565642  0.899333  0.530472  1
  Fe  Fe108  1  0.898946  0.566052  0.530449  1
  Fe  Fe109  1  0.006735  0.340401  0.552152  1
  Fe  Fe110  1  0.340127  0.007093  0.552229  1
  Fe  Fe111  1  0.261781  0.261926  0.581277  1
  Fe  Fe112  1  0.634340  0.301274  0.566800  1
  Fe  Fe113  1  0.967625  0.967990  0.566800  1
  Fe  Fe114  1  0.300863  0.634512  0.566594  1
  Fe  Fe115  1  0.673427  0.673793  0.552229  1
  Fe  Fe116  1  0.594993  0.928626  0.581310  1
  Fe  Fe117  1  0.928292  0.595414  0.581278  1
  Fe  Fe118  1  0.742034  0.075658  0.588450  1
  Fe  Fe119  1  0.193028  0.860197  0.544959  1
  Fe  Fe120  1  0.114628  0.115058  0.574040  1
  Fe  Fe121  1  0.487199  0.154110  0.559411  1
  Fe  Fe122  1  0.820452  0.820857  0.559411  1
  Fe  Fe123  1  0.153758  0.487416  0.559402  1
  Fe  Fe124  1  0.526523  0.526702  0.544959  1
  Fe  Fe125  1  0.448003  0.781645  0.574105  1
  Fe  Fe126  1  0.781417  0.448270  0.574040  1
  Fe  Fe127  1  0.888973  0.222590  0.595703  1
  Fe  Fe128  1  0.222244  0.889609  0.595726  1
  Fe  Fe129  1  0.144009  0.144505  0.624946  1
  Fe  Fe130  1  0.516588  0.183256  0.610083  1
  Fe  Fe131  1  0.849658  0.850187  0.610084  1
  Fe  Fe132  1  0.182996  0.516596  0.610097  1
  Fe  Fe133  1  0.555992  0.555860  0.595726  1
  Fe  Fe134  1  0.477456  0.811043  0.625154  1
  Fe  Fe135  1  0.810920  0.477595  0.624946  1
  Fe  Fe136  1  0.624218  0.957793  0.632233  1
  Fe  Fe137  1  0.075380  0.742395  0.588463  1
  Fe  Fe138  1  0.997111  0.997435  0.617770  1
  Fe  Fe139  1  0.369432  0.036284  0.603006  1
  Fe  Fe140  1  0.702675  0.703042  0.603007  1
  Fe  Fe141  1  0.035989  0.369597  0.602854  1
  Fe  Fe142  1  0.408770  0.409004  0.588463  1
  Fe  Fe143  1  0.330168  0.663758  0.617174  1
  Fe  Fe144  1  0.663842  0.330704  0.617770  1
  Fe  Fe145  1  0.771315  0.104881  0.639135  1
  Fe  Fe146  1  0.104868  0.771782  0.639208  1
  Fe  Fe147  1  0.026777  0.026734  0.669095  1
  Fe  Fe148  1  0.398739  0.064835  0.653735  1
  Fe  Fe149  1  0.731287  0.732288  0.653735  1
  Fe  Fe150  1  0.065367  0.398917  0.653344  1
  Fe  Fe151  1  0.438214  0.438434  0.639208  1
  Fe  Fe152  1  0.359504  0.693039  0.667443  1
  Fe  Fe153  1  0.693190  0.360320  0.669094  1
  Fe  Fe154  1  0.506070  0.839599  0.676838  1
  Fe  Fe155  1  0.957561  0.625108  0.632174  1
  Fe  Fe156  1  0.878863  0.878854  0.660550  1
  Fe  Fe157  1  0.251420  0.919208  0.646431  1
  Fe  Fe158  1  0.585647  0.584981  0.646431  1
  Fe  Fe159  1  0.918180  0.251742  0.646361  1
  Fe  Fe160  1  0.291531  0.291136  0.632174  1
  Fe  Fe161  1  0.211970  0.545512  0.660683  1
  Fe  Fe162  1  0.545314  0.212401  0.660550  1
  Fe  Fe163  1  0.654153  0.987664  0.683112  1
  Fe  Fe164  1  0.988138  0.655580  0.683226  1
  Fe  Fe165  1  0.909363  0.906974  0.710545  1
  Fe  Fe166  1  0.274058  0.950600  0.696944  1
  Fe  Fe167  1  0.617089  0.607557  0.696943  1
  Fe  Fe168  1  0.943900  0.277388  0.696885  1
  Fe  Fe169  1  0.322063  0.321652  0.683225  1
  Fe  Fe170  1  0.239026  0.572505  0.711224  1
  Fe  Fe171  1  0.573493  0.242843  0.710545  1
  Fe  Fe172  1  0.388814  0.722286  0.717284  1
  Fe  Fe173  1  0.843333  0.507285  0.675778  1
  Fe  Fe174  1  0.758656  0.759839  0.704092  1
  Fe  Fe175  1  0.137003  0.798215  0.689758  1
  Fe  Fe176  1  0.464695  0.470514  0.689758  1
  Fe  Fe177  1  0.798889  0.132412  0.689370  1
  Fe  Fe178  1  0.173760  0.176862  0.675778  1
  Fe  Fe179  1  0.091344  0.424821  0.703706  1
  Fe  Fe180  1  0.426363  0.092135  0.704091  1
