# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87542667
_cell_length_b   12.97623604
_cell_length_c   45.04313450
_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   Fe144
_cell_volume   4015.74903783
_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  0.455728  0.389163  0.281895  1
  Fe  Fe2  1  0.499691  0.031552  0.316715  1
  Fe  Fe3  1  0.475604  0.709713  0.299051  1
  Fe  Fe4  1  0.789061  0.055829  0.281895  1
  Fe  Fe5  1  0.833024  0.698219  0.316715  1
  Fe  Fe6  1  0.122395  0.722496  0.281895  1
  Fe  Fe7  1  0.808937  0.376379  0.299051  1
  Fe  Fe8  1  0.166357  0.364885  0.316715  1
  Fe  Fe9  1  0.142270  0.043046  0.299051  1
  Fe  Fe10  1  0.589373  0.212783  0.295598  1
  Fe  Fe11  1  0.631884  0.854217  0.331657  1
  Fe  Fe12  1  0.609435  0.533277  0.313628  1
  Fe  Fe13  1  0.922706  0.879450  0.295598  1
  Fe  Fe14  1  0.965217  0.520884  0.331657  1
  Fe  Fe15  1  0.256039  0.546116  0.295598  1
  Fe  Fe16  1  0.942768  0.199943  0.313628  1
  Fe  Fe17  1  0.298551  0.187551  0.331657  1
  Fe  Fe18  1  0.276101  0.866610  0.313628  1
  Fe  Fe19  1  0.524124  0.351144  0.335535  1
  Fe  Fe20  1  0.570630  0.992310  0.372190  1
  Fe  Fe21  1  0.548005  0.672011  0.353707  1
  Fe  Fe22  1  0.857457  0.017810  0.335535  1
  Fe  Fe23  1  0.903963  0.658977  0.372190  1
  Fe  Fe24  1  0.190791  0.684477  0.335535  1
  Fe  Fe25  1  0.881338  0.338678  0.353707  1
  Fe  Fe26  1  0.237297  0.325644  0.372190  1
  Fe  Fe27  1  0.214672  0.005344  0.353707  1
  Fe  Fe28  1  0.655144  0.173901  0.350430  1
  Fe  Fe29  1  0.701124  0.815218  0.387525  1
  Fe  Fe30  1  0.678465  0.494641  0.369034  1
  Fe  Fe31  1  0.988477  0.840568  0.350430  1
  Fe  Fe32  1  0.034458  0.481885  0.387525  1
  Fe  Fe33  1  0.321811  0.507235  0.350430  1
  Fe  Fe34  1  0.011799  0.161307  0.369034  1
  Fe  Fe35  1  0.367791  0.148551  0.387525  1
  Fe  Fe36  1  0.345132  0.827974  0.369034  1
  Fe  Fe37  1  0.594252  0.312820  0.390866  1
  Fe  Fe38  1  0.640152  0.953910  0.427882  1
  Fe  Fe39  1  0.617212  0.633455  0.409338  1
  Fe  Fe40  1  0.927586  0.979487  0.390866  1
  Fe  Fe41  1  0.973485  0.620577  0.427882  1
  Fe  Fe42  1  0.260919  0.646153  0.390866  1
  Fe  Fe43  1  0.950545  0.300122  0.409338  1
  Fe  Fe44  1  0.306818  0.287244  0.427882  1
  Fe  Fe45  1  0.283878  0.966788  0.409338  1
  Fe  Fe46  1  0.724137  0.135506  0.406177  1
  Fe  Fe47  1  0.770058  0.776617  0.443323  1
  Fe  Fe48  1  0.747156  0.456116  0.424775  1
  Fe  Fe49  1  0.057470  0.802173  0.406177  1
  Fe  Fe50  1  0.103391  0.443284  0.443323  1
  Fe  Fe51  1  0.390804  0.468840  0.406177  1
  Fe  Fe52  1  0.080490  0.122783  0.424775  1
  Fe  Fe53  1  0.436725  0.109951  0.443323  1
  Fe  Fe54  1  0.413823  0.789449  0.424775  1
  Fe  Fe55  1  0.663222  0.274411  0.446474  1
  Fe  Fe56  1  0.709084  0.915455  0.483586  1
  Fe  Fe57  1  0.686152  0.594962  0.465021  1
  Fe  Fe58  1  0.996556  0.941078  0.446474  1
  Fe  Fe59  1  0.042418  0.582121  0.483586  1
  Fe  Fe60  1  0.329889  0.607745  0.446474  1
  Fe  Fe61  1  0.019485  0.261628  0.465021  1
  Fe  Fe62  1  0.375751  0.248788  0.483586  1
  Fe  Fe63  1  0.352819  0.928295  0.465021  1
  Fe  Fe64  1  0.793012  0.097073  0.461917  1
  Fe  Fe65  1  0.838887  0.738112  0.499056  1
  Fe  Fe66  1  0.815963  0.417597  0.480495  1
  Fe  Fe67  1  0.126345  0.763739  0.461917  1
  Fe  Fe68  1  0.172220  0.404779  0.499056  1
  Fe  Fe69  1  0.459679  0.430406  0.461917  1
  Fe  Fe70  1  0.149297  0.084264  0.480495  1
  Fe  Fe71  1  0.505553  0.071446  0.499056  1
  Fe  Fe72  1  0.482630  0.750931  0.480495  1
  Fe  Fe73  1  0.732042  0.235949  0.502167  1
  Fe  Fe74  1  0.777917  0.876988  0.539306  1
  Fe  Fe75  1  0.754966  0.556463  0.520729  1
  Fe  Fe76  1  0.065376  0.902615  0.502167  1
  Fe  Fe77  1  0.111250  0.543655  0.539306  1
  Fe  Fe78  1  0.398709  0.569282  0.502167  1
  Fe  Fe79  1  0.088299  0.223130  0.520729  1
  Fe  Fe80  1  0.444584  0.210322  0.539306  1
  Fe  Fe81  1  0.421632  0.889797  0.520729  1
  Fe  Fe82  1  0.861845  0.058606  0.517637  1
  Fe  Fe83  1  0.907707  0.699650  0.554749  1
  Fe  Fe84  1  0.884777  0.379099  0.536202  1
  Fe  Fe85  1  0.195178  0.725273  0.517637  1
  Fe  Fe86  1  0.241040  0.366316  0.554749  1
  Fe  Fe87  1  0.528511  0.391939  0.517637  1
  Fe  Fe88  1  0.218110  0.045766  0.536202  1
  Fe  Fe89  1  0.574373  0.032983  0.554749  1
  Fe  Fe90  1  0.551444  0.712432  0.536202  1
  Fe  Fe91  1  0.800871  0.197443  0.557900  1
  Fe  Fe92  1  0.846792  0.838554  0.595046  1
  Fe  Fe93  1  0.823773  0.517945  0.576449  1
  Fe  Fe94  1  0.134204  0.864110  0.557900  1
  Fe  Fe95  1  0.180126  0.505221  0.595046  1
  Fe  Fe96  1  0.467538  0.530777  0.557900  1
  Fe  Fe97  1  0.157106  0.184611  0.576449  1
  Fe  Fe98  1  0.513459  0.171888  0.595046  1
  Fe  Fe99  1  0.490439  0.851278  0.576449  1
  Fe  Fe100  1  0.930778  0.020151  0.573341  1
  Fe  Fe101  1  0.976677  0.661241  0.610357  1
  Fe  Fe102  1  0.953718  0.340606  0.591885  1
  Fe  Fe103  1  0.264111  0.686817  0.573341  1
  Fe  Fe104  1  0.310010  0.327907  0.610357  1
  Fe  Fe105  1  0.597444  0.353484  0.573341  1
  Fe  Fe106  1  0.287051  0.007272  0.591885  1
  Fe  Fe107  1  0.643343  0.994574  0.610357  1
  Fe  Fe108  1  0.620384  0.673939  0.591885  1
  Fe  Fe109  1  0.869805  0.158843  0.613699  1
  Fe  Fe110  1  0.915785  0.800159  0.650793  1
  Fe  Fe111  1  0.892464  0.479420  0.632189  1
  Fe  Fe112  1  0.203138  0.825509  0.613699  1
  Fe  Fe113  1  0.249118  0.466826  0.650793  1
  Fe  Fe114  1  0.536471  0.492176  0.613699  1
  Fe  Fe115  1  0.225797  0.146087  0.632189  1
  Fe  Fe116  1  0.582452  0.133493  0.650793  1
  Fe  Fe117  1  0.559130  0.812753  0.632189  1
  Fe  Fe118  1  1.000299  0.981751  0.629033  1
  Fe  Fe119  1  0.046805  0.622917  0.665688  1
  Fe  Fe120  1  0.022924  0.302050  0.647517  1
  Fe  Fe121  1  0.333633  0.648417  0.629033  1
  Fe  Fe122  1  0.380138  0.289584  0.665688  1
  Fe  Fe123  1  0.666966  0.315084  0.629033  1
  Fe  Fe124  1  0.356257  0.968716  0.647517  1
  Fe  Fe125  1  0.713472  0.956250  0.665688  1
  Fe  Fe126  1  0.689591  0.635383  0.647517  1
  Fe  Fe127  1  0.939045  0.119843  0.669567  1
  Fe  Fe128  1  0.981556  0.761278  0.705626  1
  Fe  Fe129  1  0.961494  0.440784  0.687596  1
  Fe  Fe130  1  0.272378  0.786510  0.669567  1
  Fe  Fe131  1  0.314890  0.427944  0.705626  1
  Fe  Fe132  1  0.605712  0.453177  0.669567  1
  Fe  Fe133  1  0.294828  0.107451  0.687596  1
  Fe  Fe134  1  0.648223  0.094611  0.705626  1
  Fe  Fe135  1  0.628161  0.774117  0.687596  1
  Fe  Fe136  1  0.071238  0.942509  0.684509  1
  Fe  Fe137  1  0.115201  0.584898  0.719328  1
  Fe  Fe138  1  0.095325  0.264348  0.702172  1
  Fe  Fe139  1  0.404572  0.609176  0.684509  1
  Fe  Fe140  1  0.448534  0.251565  0.719328  1
  Fe  Fe141  1  0.737905  0.275842  0.684509  1
  Fe  Fe142  1  0.428659  0.931015  0.702172  1
  Fe  Fe143  1  0.781868  0.918232  0.719328  1
  Fe  Fe144  1  0.761992  0.597681  0.702172  1
