# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22151752
_cell_length_b   12.51664362
_cell_length_c   41.52731874
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.23331549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3750.76835749
_cell_formula_units_Z   144
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  0.289796  0.356036  0.334335  1
  Fe  Fe2  1  0.350110  1.007064  0.370050  1
  Fe  Fe3  1  0.321053  0.681323  0.351737  1
  Fe  Fe4  1  0.623129  0.022702  0.334335  1
  Fe  Fe5  1  0.683443  0.673731  0.370050  1
  Fe  Fe6  1  0.956463  0.689369  0.334335  1
  Fe  Fe7  1  0.654386  0.347990  0.351737  1
  Fe  Fe8  1  0.016776  0.340397  0.370050  1
  Fe  Fe9  1  -0.012281  0.014657  0.351737  1
  Fe  Fe10  1  0.456463  0.189369  0.334335  1
  Fe  Fe11  1  0.516776  0.840397  0.370050  1
  Fe  Fe12  1  0.487719  0.514657  0.351737  1
  Fe  Fe13  1  0.789796  0.856036  0.334335  1
  Fe  Fe14  1  0.850110  0.507064  0.370050  1
  Fe  Fe15  1  0.123129  0.522702  0.334335  1
  Fe  Fe16  1  0.821053  0.181323  0.351737  1
  Fe  Fe17  1  0.183443  0.173731  0.370050  1
  Fe  Fe18  1  0.154386  0.847990  0.351737  1
  Fe  Fe19  1  0.390855  0.324380  0.389276  1
  Fe  Fe20  1  0.456266  0.968050  0.425624  1
  Fe  Fe21  1  0.422253  0.646666  0.407410  1
  Fe  Fe22  1  0.724188  0.991046  0.389276  1
  Fe  Fe23  1  0.789599  0.634717  0.425624  1
  Fe  Fe24  1  0.057522  0.657713  0.389276  1
  Fe  Fe25  1  0.755586  0.313333  0.407410  1
  Fe  Fe26  1  0.122933  0.301383  0.425624  1
  Fe  Fe27  1  0.088919  0.979999  0.407410  1
  Fe  Fe28  1  0.557522  0.157713  0.389276  1
  Fe  Fe29  1  0.622933  0.801383  0.425624  1
  Fe  Fe30  1  0.588919  0.479999  0.407410  1
  Fe  Fe31  1  0.890855  0.824380  0.389276  1
  Fe  Fe32  1  0.956266  0.468050  0.425624  1
  Fe  Fe33  1  0.224188  0.491046  0.389276  1
  Fe  Fe34  1  0.922253  0.146666  0.407410  1
  Fe  Fe35  1  0.289599  0.134717  0.425624  1
  Fe  Fe36  1  0.255586  0.813333  0.407410  1
  Fe  Fe37  1  0.491794  0.288379  0.444594  1
  Fe  Fe38  1  0.559646  0.931096  0.481298  1
  Fe  Fe39  1  0.525818  0.609908  0.462875  1
  Fe  Fe40  1  0.825128  0.955045  0.444594  1
  Fe  Fe41  1  0.892979  0.597763  0.481298  1
  Fe  Fe42  1  0.158461  0.621712  0.444594  1
  Fe  Fe43  1  0.859152  0.276574  0.462875  1
  Fe  Fe44  1  0.226312  0.264429  0.481298  1
  Fe  Fe45  1  0.192485  0.943241  0.462875  1
  Fe  Fe46  1  0.658461  0.121712  0.444594  1
  Fe  Fe47  1  0.726312  0.764429  0.481298  1
  Fe  Fe48  1  0.692485  0.443241  0.462875  1
  Fe  Fe49  1  -0.008206  0.788379  0.444594  1
  Fe  Fe50  1  0.059646  0.431096  0.481298  1
  Fe  Fe51  1  0.325128  0.455045  0.444594  1
  Fe  Fe52  1  0.025818  0.109908  0.462875  1
  Fe  Fe53  1  0.392979  0.097763  0.481298  1
  Fe  Fe54  1  0.359152  0.776574  0.462875  1
  Fe  Fe55  1  0.594748  0.251882  0.499979  1
  Fe  Fe56  1  0.662982  0.894327  0.536838  1
  Fe  Fe57  1  0.628806  0.573151  0.518397  1
  Fe  Fe58  1  0.928081  0.918548  0.499979  1
  Fe  Fe59  1  -0.003685  0.560994  0.536838  1
  Fe  Fe60  1  0.261414  0.585215  0.499979  1
  Fe  Fe61  1  0.962139  0.239818  0.518397  1
  Fe  Fe62  1  0.329649  0.227661  0.536838  1
  Fe  Fe63  1  0.295473  0.906484  0.518397  1
  Fe  Fe64  1  0.761414  0.085215  0.499979  1
  Fe  Fe65  1  0.829649  0.727661  0.536838  1
  Fe  Fe66  1  0.795473  0.406484  0.518397  1
  Fe  Fe67  1  0.094748  0.751882  0.499979  1
  Fe  Fe68  1  0.162982  0.394327  0.536838  1
  Fe  Fe69  1  0.428081  0.418548  0.499979  1
  Fe  Fe70  1  0.128806  0.073151  0.518397  1
  Fe  Fe71  1  0.496315  0.060994  0.536838  1
  Fe  Fe72  1  0.462139  0.739818  0.518397  1
  Fe  Fe73  1  0.697765  0.215224  0.555465  1
  Fe  Fe74  1  0.765999  0.857670  0.592324  1
  Fe  Fe75  1  0.731941  0.536400  0.573906  1
  Fe  Fe76  1  0.031098  0.881890  0.555465  1
  Fe  Fe77  1  0.099332  0.524336  0.592324  1
  Fe  Fe78  1  0.364431  0.548557  0.555465  1
  Fe  Fe79  1  0.065274  0.203067  0.573906  1
  Fe  Fe80  1  0.432666  0.191003  0.592324  1
  Fe  Fe81  1  0.398607  0.869733  0.573906  1
  Fe  Fe82  1  0.864431  0.048557  0.555465  1
  Fe  Fe83  1  0.932666  0.691003  0.592324  1
  Fe  Fe84  1  0.898607  0.369733  0.573906  1
  Fe  Fe85  1  0.197765  0.715224  0.555465  1
  Fe  Fe86  1  0.265999  0.357670  0.592324  1
  Fe  Fe87  1  0.531098  0.381890  0.555465  1
  Fe  Fe88  1  0.231941  0.036400  0.573906  1
  Fe  Fe89  1  0.599332  0.024336  0.592324  1
  Fe  Fe90  1  0.565274  0.703067  0.573906  1
  Fe  Fe91  1  0.801101  0.178455  0.611005  1
  Fe  Fe92  1  0.868952  0.821172  0.647709  1
  Fe  Fe93  1  0.834928  0.499643  0.629428  1
  Fe  Fe94  1  0.134434  0.845122  0.611005  1
  Fe  Fe95  1  0.202286  0.487839  0.647709  1
  Fe  Fe96  1  0.467767  0.511789  0.611005  1
  Fe  Fe97  1  0.168261  0.166310  0.629428  1
  Fe  Fe98  1  0.535619  0.154506  0.647709  1
  Fe  Fe99  1  0.501595  0.832977  0.629428  1
  Fe  Fe100  1  0.967767  0.011789  0.611005  1
  Fe  Fe101  1  0.035619  0.654506  0.647709  1
  Fe  Fe102  1  0.001595  0.332977  0.629428  1
  Fe  Fe103  1  0.301101  0.678455  0.611005  1
  Fe  Fe104  1  0.368952  0.321172  0.647709  1
  Fe  Fe105  1  0.634434  0.345122  0.611005  1
  Fe  Fe106  1  0.334928  0.999643  0.629428  1
  Fe  Fe107  1  0.702286  0.987839  0.647709  1
  Fe  Fe108  1  0.668261  0.666310  0.629428  1
  Fe  Fe109  1  0.904481  0.141501  0.666679  1
  Fe  Fe110  1  0.969892  0.785171  0.703027  1
  Fe  Fe111  1  0.938494  0.462885  0.684893  1
  Fe  Fe112  1  0.237814  0.808168  0.666679  1
  Fe  Fe113  1  0.303225  0.451838  0.703027  1
  Fe  Fe114  1  0.571147  0.474834  0.666679  1
  Fe  Fe115  1  0.271827  0.129552  0.684893  1
  Fe  Fe116  1  0.636558  0.118505  0.703027  1
  Fe  Fe117  1  0.605161  0.796218  0.684893  1
  Fe  Fe118  1  0.071147  0.974834  0.666679  1
  Fe  Fe119  1  0.136558  0.618505  0.703027  1
  Fe  Fe120  1  0.105161  0.296218  0.684893  1
  Fe  Fe121  1  0.404481  0.641501  0.666679  1
  Fe  Fe122  1  0.469892  0.285171  0.703027  1
  Fe  Fe123  1  0.737814  0.308168  0.666679  1
  Fe  Fe124  1  0.438494  0.962885  0.684893  1
  Fe  Fe125  1  0.803225  0.951838  0.703027  1
  Fe  Fe126  1  0.771827  0.629552  0.684893  1
  Fe  Fe127  1  0.010637  0.102487  0.722253  1
  Fe  Fe128  1  0.070951  0.753515  0.757968  1
  Fe  Fe129  1  0.039694  0.428228  0.740566  1
  Fe  Fe130  1  0.343970  0.769154  0.722253  1
  Fe  Fe131  1  0.404284  0.420182  0.757968  1
  Fe  Fe132  1  0.677304  0.435821  0.722253  1
  Fe  Fe133  1  0.373027  0.094895  0.740566  1
  Fe  Fe134  1  0.737617  0.086849  0.757968  1
  Fe  Fe135  1  0.706361  0.761561  0.740566  1
  Fe  Fe136  1  0.177304  0.935821  0.722253  1
  Fe  Fe137  1  0.237617  0.586849  0.757968  1
  Fe  Fe138  1  0.206361  0.261561  0.740566  1
  Fe  Fe139  1  0.510637  0.602487  0.722253  1
  Fe  Fe140  1  0.570951  0.253515  0.757968  1
  Fe  Fe141  1  0.843970  0.269154  0.722253  1
  Fe  Fe142  1  0.539694  0.928228  0.740566  1
  Fe  Fe143  1  0.904284  0.920182  0.757968  1
  Fe  Fe144  1  0.873027  0.594895  0.740566  1
