# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63980196
_cell_length_b   12.57697503
_cell_length_c   48.59520983
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.16609286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe162
_cell_volume   4055.2193898
_cell_formula_units_Z   162
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  0.478533  0.365029  0.276594  1
  Fe  Fe2  1  0.537418  0.007841  0.309344  1
  Fe  Fe3  1  0.512318  0.692251  0.291973  1
  Fe  Fe4  1  0.811867  0.031696  0.276594  1
  Fe  Fe5  1  0.870752  0.674507  0.309344  1
  Fe  Fe6  1  0.145200  0.698363  0.276594  1
  Fe  Fe7  1  0.845651  0.358917  0.291973  1
  Fe  Fe8  1  0.204085  0.341174  0.309344  1
  Fe  Fe9  1  0.178984  0.025584  0.291973  1
  Fe  Fe10  1  0.602486  0.188800  0.289184  1
  Fe  Fe11  1  0.657968  0.833887  0.322715  1
  Fe  Fe12  1  0.629954  0.511829  0.305373  1
  Fe  Fe13  1  0.935819  0.855467  0.289184  1
  Fe  Fe14  1  0.991301  0.500553  0.322715  1
  Fe  Fe15  1  0.269152  0.522134  0.289184  1
  Fe  Fe16  1  0.963288  0.178496  0.305373  1
  Fe  Fe17  1  0.324634  0.167220  0.322715  1
  Fe  Fe18  1  0.296621  0.845163  0.305373  1
  Fe  Fe19  1  0.564836  0.332433  0.325619  1
  Fe  Fe20  1  0.607291  0.972510  0.358876  1
  Fe  Fe21  1  0.583583  0.651439  0.341704  1
  Fe  Fe22  1  0.898169  0.999100  0.325619  1
  Fe  Fe23  1  0.940624  0.639176  0.358876  1
  Fe  Fe24  1  0.231502  0.665767  0.325619  1
  Fe  Fe25  1  0.916916  0.318106  0.341704  1
  Fe  Fe26  1  0.273958  0.305843  0.358876  1
  Fe  Fe27  1  0.250250  0.984773  0.341704  1
  Fe  Fe28  1  0.683869  0.153620  0.338704  1
  Fe  Fe29  1  0.734205  0.794765  0.372485  1
  Fe  Fe30  1  0.709645  0.475129  0.355766  1
  Fe  Fe31  1  0.017202  0.820287  0.338704  1
  Fe  Fe32  1  0.067538  0.461431  0.372485  1
  Fe  Fe33  1  0.350535  0.486954  0.338704  1
  Fe  Fe34  1  0.042978  0.141796  0.355766  1
  Fe  Fe35  1  0.400872  0.128098  0.372485  1
  Fe  Fe36  1  0.376312  0.808463  0.355766  1
  Fe  Fe37  1  0.630248  0.292571  0.375372  1
  Fe  Fe38  1  0.675964  0.933898  0.408718  1
  Fe  Fe39  1  0.652740  0.613585  0.392018  1
  Fe  Fe40  1  0.963581  0.959237  0.375372  1
  Fe  Fe41  1  0.009297  0.600565  0.408718  1
  Fe  Fe42  1  0.296915  0.625904  0.375372  1
  Fe  Fe43  1  0.986074  0.280251  0.392018  1
  Fe  Fe44  1  0.342630  0.267232  0.408718  1
  Fe  Fe45  1  0.319407  0.946918  0.392018  1
  Fe  Fe46  1  0.758236  0.115623  0.389120  1
  Fe  Fe47  1  0.804833  0.756582  0.422576  1
  Fe  Fe48  1  0.781296  0.436181  0.405893  1
  Fe  Fe49  1  0.091570  0.782289  0.389120  1
  Fe  Fe50  1  0.138166  0.423249  0.422576  1
  Fe  Fe51  1  0.424903  0.448956  0.389120  1
  Fe  Fe52  1  0.114629  0.102848  0.405893  1
  Fe  Fe53  1  0.471499  0.089915  0.422576  1
  Fe  Fe54  1  0.447963  0.769515  0.405893  1
  Fe  Fe55  1  0.698956  0.254423  0.425361  1
  Fe  Fe56  1  0.744839  0.895443  0.458709  1
  Fe  Fe57  1  0.721857  0.574983  0.442031  1
  Fe  Fe58  1  0.032289  0.921089  0.425361  1
  Fe  Fe59  1  0.078173  0.562109  0.458709  1
  Fe  Fe60  1  0.365623  0.587756  0.425361  1
  Fe  Fe61  1  0.055190  0.241650  0.442031  1
  Fe  Fe62  1  0.411506  0.228776  0.458709  1
  Fe  Fe63  1  0.388524  0.908317  0.442031  1
  Fe  Fe64  1  0.827805  0.077073  0.439270  1
  Fe  Fe65  1  0.873845  0.718046  0.472654  1
  Fe  Fe66  1  0.850854  0.397582  0.455960  1
  Fe  Fe67  1  0.161138  0.743739  0.439270  1
  Fe  Fe68  1  0.207179  0.384713  0.472654  1
  Fe  Fe69  1  0.494472  0.410406  0.439270  1
  Fe  Fe70  1  0.184188  0.064248  0.455960  1
  Fe  Fe71  1  0.540512  0.051380  0.472654  1
  Fe  Fe72  1  0.517521  0.730915  0.455960  1
  Fe  Fe73  1  0.767779  0.215946  0.475380  1
  Fe  Fe74  1  0.813653  0.856920  0.508745  1
  Fe  Fe75  1  0.790712  0.536432  0.492062  1
  Fe  Fe76  1  0.101113  0.882613  0.475380  1
  Fe  Fe77  1  0.146986  0.523587  0.508745  1
  Fe  Fe78  1  0.434446  0.549279  0.475380  1
  Fe  Fe79  1  0.124045  0.203098  0.492062  1
  Fe  Fe80  1  0.480319  0.190253  0.508745  1
  Fe  Fe81  1  0.457378  0.869765  0.492062  1
  Fe  Fe82  1  0.896796  0.038536  0.489335  1
  Fe  Fe83  1  0.942669  0.679510  0.522700  1
  Fe  Fe84  1  0.919737  0.359024  0.506018  1
  Fe  Fe85  1  0.230129  0.705203  0.489335  1
  Fe  Fe86  1  0.276003  0.346177  0.522700  1
  Fe  Fe87  1  0.563463  0.371869  0.489335  1
  Fe  Fe88  1  0.253070  0.025691  0.506018  1
  Fe  Fe89  1  0.609336  0.012844  0.522700  1
  Fe  Fe90  1  0.586404  0.692358  0.506018  1
  Fe  Fe91  1  0.836603  0.177410  0.525426  1
  Fe  Fe92  1  0.882644  0.818383  0.558810  1
  Fe  Fe93  1  0.859594  0.497875  0.542119  1
  Fe  Fe94  1  0.169937  0.844077  0.525426  1
  Fe  Fe95  1  0.215977  0.485050  0.558810  1
  Fe  Fe96  1  0.503270  0.510743  0.525426  1
  Fe  Fe97  1  0.192928  0.164541  0.542119  1
  Fe  Fe98  1  0.549310  0.151717  0.558810  1
  Fe  Fe99  1  0.526261  0.831208  0.542119  1
  Fe  Fe100  1  0.965609  1.000014  0.539371  1
  Fe  Fe101  1  0.011493  0.641033  0.572719  1
  Fe  Fe102  1  0.988592  0.320473  0.556049  1
  Fe  Fe103  1  0.298943  0.666680  0.539371  1
  Fe  Fe104  1  0.344826  0.307700  0.572719  1
  Fe  Fe105  1  0.632276  0.333347  0.539371  1
  Fe  Fe106  1  0.321925  0.987140  0.556049  1
  Fe  Fe107  1  0.678159  0.974367  0.572719  1
  Fe  Fe108  1  0.655258  0.653806  0.556049  1
  Fe  Fe109  1  0.905616  0.138874  0.575504  1
  Fe  Fe110  1  0.952212  0.779833  0.608960  1
  Fe  Fe111  1  0.929153  0.459275  0.592187  1
  Fe  Fe112  1  0.238949  0.805541  0.575504  1
  Fe  Fe113  1  0.285546  0.446500  0.608960  1
  Fe  Fe114  1  0.572283  0.472208  0.575504  1
  Fe  Fe115  1  0.262486  0.125941  0.592187  1
  Fe  Fe116  1  0.618879  0.113167  0.608960  1
  Fe  Fe117  1  0.595819  0.792608  0.592187  1
  Fe  Fe118  1  0.034485  0.961558  0.589362  1
  Fe  Fe119  1  0.080201  0.602885  0.622708  1
  Fe  Fe120  1  0.057708  0.281872  0.606061  1
  Fe  Fe121  1  0.367818  0.628224  0.589362  1
  Fe  Fe122  1  0.413534  0.269552  0.622708  1
  Fe  Fe123  1  0.701152  0.294891  0.589362  1
  Fe  Fe124  1  0.391042  0.948538  0.606061  1
  Fe  Fe125  1  0.746867  0.936219  0.622708  1
  Fe  Fe126  1  0.724375  0.615205  0.606061  1
  Fe  Fe127  1  0.976244  0.100692  0.625595  1
  Fe  Fe128  1  0.026580  0.741836  0.659376  1
  Fe  Fe129  1  1.000804  0.420327  0.642314  1
  Fe  Fe130  1  0.309577  0.767358  0.625595  1
  Fe  Fe131  1  0.359914  0.408503  0.659376  1
  Fe  Fe132  1  0.642910  0.434025  0.625595  1
  Fe  Fe133  1  0.334137  0.086993  0.642314  1
  Fe  Fe134  1  0.693247  0.075169  0.659376  1
  Fe  Fe135  1  0.667470  0.753660  0.642314  1
  Fe  Fe136  1  0.103158  0.922947  0.639204  1
  Fe  Fe137  1  0.145613  0.563023  0.672461  1
  Fe  Fe138  1  0.126866  0.244017  0.656376  1
  Fe  Fe139  1  0.436491  0.589613  0.639204  1
  Fe  Fe140  1  0.478947  0.229690  0.672461  1
  Fe  Fe141  1  0.769825  0.256280  0.639204  1
  Fe  Fe142  1  0.460199  0.910684  0.656376  1
  Fe  Fe143  1  0.812280  0.896356  0.672461  1
  Fe  Fe144  1  0.793532  0.577350  0.656376  1
  Fe  Fe145  1  0.052481  0.061570  0.675365  1
  Fe  Fe146  1  0.107963  0.706656  0.708896  1
  Fe  Fe147  1  0.080494  0.383627  0.692706  1
  Fe  Fe148  1  0.385814  0.728236  0.675365  1
  Fe  Fe149  1  0.441297  0.373323  0.708896  1
  Fe  Fe150  1  0.719148  0.394903  0.675365  1
  Fe  Fe151  1  0.413828  0.050293  0.692706  1
  Fe  Fe152  1  0.774630  0.039989  0.708896  1
  Fe  Fe153  1  0.747161  0.716960  0.692706  1
  Fe  Fe154  1  0.173030  0.887616  0.688735  1
  Fe  Fe155  1  0.231916  0.530427  0.721486  1
  Fe  Fe156  1  0.198131  0.203205  0.706107  1
  Fe  Fe157  1  0.506364  0.554282  0.688735  1
  Fe  Fe158  1  0.565249  0.197094  0.721486  1
  Fe  Fe159  1  0.839697  0.220949  0.688735  1
  Fe  Fe160  1  0.531465  0.869872  0.706107  1
  Fe  Fe161  1  0.898582  0.863760  0.721486  1
  Fe  Fe162  1  0.864798  0.536539  0.706107  1
