# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02778910
_cell_length_b   9.02477382
_cell_length_c   46.79397232
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3793.37032614
_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  0.966708  0.300550  0.322758  1
  Fe  Fe2  1  0.304903  0.970654  0.325946  1
  Fe  Fe3  1  0.378196  0.376251  0.287289  1
  Fe  Fe4  1  0.636821  0.638738  0.325946  1
  Fe  Fe5  1  0.710060  0.043909  0.288220  1
  Fe  Fe6  1  0.670610  0.332902  0.304999  1
  Fe  Fe7  1  0.042400  0.712036  0.287288  1
  Fe  Fe8  1  0.999052  0.004465  0.304996  1
  Fe  Fe9  1  0.333277  0.667118  0.305324  1
  Fe  Fe10  1  0.787397  0.121223  0.334944  1
  Fe  Fe11  1  0.230504  0.897709  0.279150  1
  Fe  Fe12  1  0.195253  0.183030  0.296233  1
  Fe  Fe13  1  0.563859  0.564361  0.279150  1
  Fe  Fe14  1  0.519289  0.853155  0.296071  1
  Fe  Fe15  1  0.484850  0.150343  0.314512  1
  Fe  Fe16  1  0.849167  0.529100  0.296230  1
  Fe  Fe17  1  0.816506  0.818689  0.314512  1
  Fe  Fe18  1  0.148412  0.482247  0.313704  1
  Fe  Fe19  1  0.880062  0.213857  0.379961  1
  Fe  Fe20  1  0.212420  0.880845  0.379819  1
  Fe  Fe21  1  0.274870  0.275792  0.342232  1
  Fe  Fe22  1  0.547049  0.546220  0.379820  1
  Fe  Fe23  1  0.606668  0.940489  0.342628  1
  Fe  Fe24  1  0.575800  0.244689  0.361023  1
  Fe  Fe25  1  0.941968  0.608685  0.342230  1
  Fe  Fe26  1  0.910883  0.909608  0.361022  1
  Fe  Fe27  1  0.242407  0.576220  0.360440  1
  Fe  Fe28  1  0.697621  0.031411  0.389117  1
  Fe  Fe29  1  0.122949  0.791892  0.333300  1
  Fe  Fe30  1  0.090869  0.094336  0.351537  1
  Fe  Fe31  1  0.458066  0.456778  0.333302  1
  Fe  Fe32  1  0.424412  0.758225  0.352110  1
  Fe  Fe33  1  0.395453  0.063480  0.370866  1
  Fe  Fe34  1  0.760519  0.424688  0.351539  1
  Fe  Fe35  1  0.729680  0.729255  0.370866  1
  Fe  Fe36  1  0.060647  0.394452  0.369613  1
  Fe  Fe37  1  0.788048  0.121809  0.435419  1
  Fe  Fe38  1  0.121394  0.788333  0.435268  1
  Fe  Fe39  1  0.181779  0.183520  0.398115  1
  Fe  Fe40  1  0.454571  0.455158  0.435268  1
  Fe  Fe41  1  0.515564  0.849348  0.398310  1
  Fe  Fe42  1  0.485212  0.152946  0.416926  1
  Fe  Fe43  1  0.849735  0.515566  0.398116  1
  Fe  Fe44  1  0.819173  0.818985  0.416926  1
  Fe  Fe45  1  0.151361  0.485136  0.416482  1
  Fe  Fe46  1  0.606018  0.939774  0.444616  1
  Fe  Fe47  1  0.031481  0.697675  0.388834  1
  Fe  Fe48  1  1.000310  1.001016  0.407500  1
  Fe  Fe49  1  0.363885  0.365275  0.388835  1
  Fe  Fe50  1  0.333258  0.667039  0.407272  1
  Fe  Fe51  1  0.303126  0.970774  0.426072  1
  Fe  Fe52  1  0.667238  0.334089  0.407500  1
  Fe  Fe53  1  0.637007  0.636895  0.426073  1
  Fe  Fe54  1  0.970001  0.303768  0.426123  1
  Fe  Fe55  1  0.696303  0.030030  0.490941  1
  Fe  Fe56  1  0.029903  0.696650  0.490977  1
  Fe  Fe57  1  0.090761  0.091252  0.453884  1
  Fe  Fe58  1  0.362923  0.363630  0.490977  1
  Fe  Fe59  1  0.423927  0.757679  0.453756  1
  Fe  Fe60  1  0.393482  0.060801  0.472409  1
  Fe  Fe61  1  0.757503  0.424510  0.453884  1
  Fe  Fe62  1  0.727063  0.727222  0.472410  1
  Fe  Fe63  1  0.060251  0.393989  0.472451  1
  Fe  Fe64  1  0.514317  0.848039  0.500163  1
  Fe  Fe65  1  0.939669  0.606191  0.444569  1
  Fe  Fe66  1  0.909086  0.909208  0.463195  1
  Fe  Fe67  1  0.272435  0.273425  0.444569  1
  Fe  Fe68  1  0.241992  0.575737  0.463027  1
  Fe  Fe69  1  0.211712  0.878617  0.481658  1
  Fe  Fe70  1  0.575464  0.242830  0.463195  1
  Fe  Fe71  1  0.544884  0.545445  0.481658  1
  Fe  Fe72  1  0.878325  0.212057  0.481736  1
  Fe  Fe73  1  0.604619  0.938313  0.546520  1
  Fe  Fe74  1  0.938148  0.605224  0.546659  1
  Fe  Fe75  1  0.999352  0.999422  0.509524  1
  Fe  Fe76  1  0.271533  0.271839  0.546659  1
  Fe  Fe77  1  0.332413  0.666128  0.509482  1
  Fe  Fe78  1  0.302040  0.968849  0.528027  1
  Fe  Fe79  1  0.665707  0.333067  0.509524  1
  Fe  Fe80  1  0.635145  0.635743  0.528027  1
  Fe  Fe81  1  0.968576  0.302278  0.528074  1
  Fe  Fe82  1  0.422786  0.756472  0.555912  1
  Fe  Fe83  1  0.847811  0.514855  0.500263  1
  Fe  Fe84  1  0.817292  0.817487  0.518753  1
  Fe  Fe85  1  0.181135  0.181531  0.500263  1
  Fe  Fe86  1  0.150558  0.484266  0.518829  1
  Fe  Fe87  1  0.120295  0.787026  0.537403  1
  Fe  Fe88  1  0.483777  0.151002  0.518753  1
  Fe  Fe89  1  0.453328  0.453992  0.537403  1
  Fe  Fe90  1  0.786522  0.120221  0.537233  1
  Fe  Fe91  1  0.512990  0.846646  0.602430  1
  Fe  Fe92  1  0.845932  0.514202  0.602274  1
  Fe  Fe93  1  0.907566  0.907713  0.565079  1
  Fe  Fe94  1  0.180546  0.179591  0.602275  1
  Fe  Fe95  1  0.240858  0.574537  0.565229  1
  Fe  Fe96  1  0.211049  0.877385  0.583897  1
  Fe  Fe97  1  0.574033  0.241248  0.565080  1
  Fe  Fe98  1  0.543717  0.544717  0.583897  1
  Fe  Fe99  1  0.876539  0.210209  0.583446  1
  Fe  Fe100  1  0.331162  0.664811  0.611630  1
  Fe  Fe101  1  0.755892  0.423482  0.555881  1
  Fe  Fe102  1  0.725200  0.726056  0.574351  1
  Fe  Fe103  1  0.089796  0.089578  0.555881  1
  Fe  Fe104  1  0.058744  0.392417  0.574415  1
  Fe  Fe105  1  0.028582  0.695780  0.593091  1
  Fe  Fe106  1  0.392382  0.058876  0.574352  1
  Fe  Fe107  1  0.362119  0.362245  0.593092  1
  Fe  Fe108  1  0.694813  0.028478  0.592833  1
  Fe  Fe109  1  0.419778  0.753403  0.658216  1
  Fe  Fe110  1  0.754632  0.422123  0.657849  1
  Fe  Fe111  1  0.814676  0.816194  0.620502  1
  Fe  Fe112  1  0.088497  0.088251  0.657846  1
  Fe  Fe113  1  0.148995  0.482637  0.620676  1
  Fe  Fe114  1  0.120343  0.785406  0.639689  1
  Fe  Fe115  1  0.482550  0.148324  0.620503  1
  Fe  Fe116  1  0.451774  0.453973  0.639689  1
  Fe  Fe117  1  0.785163  0.118799  0.639052  1
  Fe  Fe118  1  0.237795  0.571404  0.667239  1
  Fe  Fe119  1  0.664063  0.332048  0.611361  1
  Fe  Fe120  1  0.634211  0.635486  0.630687  1
  Fe  Fe121  1  0.998395  0.997713  0.611360  1
  Fe  Fe122  1  0.966090  0.299733  0.629426  1
  Fe  Fe123  1  0.935597  0.605538  0.648714  1
  Fe  Fe124  1  0.301848  0.967851  0.630687  1
  Fe  Fe125  1  0.271911  0.269226  0.648716  1
  Fe  Fe126  1  0.602456  0.936079  0.649174  1
  Fe  Fe127  1  0.317113  0.650710  0.713209  1
  Fe  Fe128  1  0.651156  0.315494  0.712246  1
  Fe  Fe129  1  0.729259  0.728061  0.677412  1
  Fe  Fe130  1  0.981894  0.984743  0.712245  1
  Fe  Fe131  1  0.057686  0.391298  0.674236  1
  Fe  Fe132  1  0.024849  0.696337  0.695363  1
  Fe  Fe133  1  0.394456  0.062865  0.677411  1
  Fe  Fe134  1  0.362745  0.358437  0.695367  1
  Fe  Fe135  1  0.692695  0.026277  0.695361  1
  Fe  Fe136  1  0.130757  0.464346  0.721133  1
  Fe  Fe137  1  0.574773  0.240554  0.665528  1
  Fe  Fe138  1  0.546526  0.545104  0.686374  1
  Fe  Fe139  1  0.906940  0.908385  0.665526  1
  Fe  Fe140  1  0.876789  0.210392  0.685516  1
  Fe  Fe141  1  0.845272  0.499399  0.704124  1
  Fe  Fe142  1  0.211498  0.880134  0.686374  1
  Fe  Fe143  1  0.165801  0.178851  0.704122  1
  Fe  Fe144  1  0.503424  0.837025  0.703976  1
