# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02249818
_cell_length_b   9.02133479
_cell_length_c   46.74051284
_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   3785.3729459
_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  0.968717  0.302392  0.322913  1
  Fe  Fe2  1  0.306243  0.971235  0.326000  1
  Fe  Fe3  1  0.376202  0.374659  0.288332  1
  Fe  Fe4  1  0.637560  0.639919  0.326000  1
  Fe  Fe5  1  0.705334  0.039021  0.289847  1
  Fe  Fe6  1  0.671067  0.332968  0.305235  1
  Fe  Fe7  1  0.040972  0.709886  0.288332  1
  Fe  Fe8  1  0.999289  0.004749  0.305235  1
  Fe  Fe9  1  0.333997  0.667676  0.305492  1
  Fe  Fe10  1  0.788741  0.122413  0.334892  1
  Fe  Fe11  1  0.224250  0.893143  0.280863  1
  Fe  Fe12  1  0.195773  0.181108  0.296910  1
  Fe  Fe13  1  0.559452  0.557942  0.280863  1
  Fe  Fe14  1  0.518059  0.851744  0.296606  1
  Fe  Fe15  1  0.485278  0.151791  0.314676  1
  Fe  Fe16  1  0.847425  0.529456  0.296911  1
  Fe  Fe17  1  0.818115  0.818954  0.314676  1
  Fe  Fe18  1  0.150162  0.483837  0.313996  1
  Fe  Fe19  1  0.880341  0.214002  0.380250  1
  Fe  Fe20  1  0.212839  0.881179  0.380165  1
  Fe  Fe21  1  0.274986  0.275823  0.342606  1
  Fe  Fe22  1  0.547519  0.546499  0.380165  1
  Fe  Fe23  1  0.607095  0.940764  0.342879  1
  Fe  Fe24  1  0.576481  0.244502  0.361358  1
  Fe  Fe25  1  0.942153  0.608655  0.342606  1
  Fe  Fe26  1  0.910837  0.910145  0.361358  1
  Fe  Fe27  1  0.242762  0.576427  0.360908  1
  Fe  Fe28  1  0.697955  0.031613  0.389413  1
  Fe  Fe29  1  0.123360  0.792133  0.333711  1
  Fe  Fe30  1  0.091288  0.094320  0.351835  1
  Fe  Fe31  1  0.458460  0.457032  0.333711  1
  Fe  Fe32  1  0.424724  0.758391  0.352446  1
  Fe  Fe33  1  0.395795  0.063540  0.371177  1
  Fe  Fe34  1  0.760652  0.424955  0.351835  1
  Fe  Fe35  1  0.729878  0.729458  0.371177  1
  Fe  Fe36  1  0.060977  0.394639  0.370065  1
  Fe  Fe37  1  0.788287  0.121933  0.435802  1
  Fe  Fe38  1  0.121660  0.788536  0.435681  1
  Fe  Fe39  1  0.182124  0.183599  0.398481  1
  Fe  Fe40  1  0.454891  0.455306  0.435681  1
  Fe  Fe41  1  0.515918  0.849573  0.398674  1
  Fe  Fe42  1  0.485592  0.153031  0.417305  1
  Fe  Fe43  1  0.849943  0.515779  0.398481  1
  Fe  Fe44  1  0.819381  0.819242  0.417305  1
  Fe  Fe45  1  0.151705  0.485355  0.416899  1
  Fe  Fe46  1  0.606276  0.939919  0.445033  1
  Fe  Fe47  1  0.031676  0.698044  0.389216  1
  Fe  Fe48  1  1.000593  1.001221  0.407868  1
  Fe  Fe49  1  0.364387  0.365334  0.389216  1
  Fe  Fe50  1  0.333637  0.667289  0.407679  1
  Fe  Fe51  1  0.303439  0.970939  0.426476  1
  Fe  Fe52  1  0.667569  0.334246  0.407868  1
  Fe  Fe53  1  0.637291  0.637087  0.426476  1
  Fe  Fe54  1  0.970271  0.303919  0.426503  1
  Fe  Fe55  1  0.696493  0.030124  0.491406  1
  Fe  Fe56  1  0.030084  0.696766  0.491440  1
  Fe  Fe57  1  0.091002  0.091397  0.454306  1
  Fe  Fe58  1  0.363135  0.363715  0.491440  1
  Fe  Fe59  1  0.424189  0.757830  0.454196  1
  Fe  Fe60  1  0.393725  0.060921  0.472861  1
  Fe  Fe61  1  0.757756  0.424642  0.454306  1
  Fe  Fe62  1  0.727286  0.727360  0.472861  1
  Fe  Fe63  1  0.060468  0.394103  0.472888  1
  Fe  Fe64  1  0.514505  0.848133  0.500649  1
  Fe  Fe65  1  0.939890  0.606376  0.444981  1
  Fe  Fe66  1  0.909308  0.909365  0.463630  1
  Fe  Fe67  1  0.272733  0.273533  0.444981  1
  Fe  Fe68  1  0.242241  0.575879  0.463472  1
  Fe  Fe69  1  0.211919  0.878744  0.482119  1
  Fe  Fe70  1  0.575727  0.242946  0.463630  1
  Fe  Fe71  1  0.545111  0.545552  0.482119  1
  Fe  Fe72  1  0.878517  0.212150  0.482181  1
  Fe  Fe73  1  0.604746  0.938362  0.547061  1
  Fe  Fe74  1  0.938256  0.605278  0.547180  1
  Fe  Fe75  1  0.999516  0.999524  0.510010  1
  Fe  Fe76  1  0.271662  0.271872  0.547180  1
  Fe  Fe77  1  0.332587  0.666212  0.509974  1
  Fe  Fe78  1  0.302186  0.968921  0.528539  1
  Fe  Fe79  1  0.665899  0.333142  0.510010  1
  Fe  Fe80  1  0.635301  0.635807  0.528539  1
  Fe  Fe81  1  0.968705  0.302326  0.528571  1
  Fe  Fe82  1  0.422890  0.756504  0.556457  1
  Fe  Fe83  1  0.847993  0.514950  0.500735  1
  Fe  Fe84  1  0.817446  0.817582  0.519255  1
  Fe  Fe85  1  0.181322  0.181622  0.500735  1
  Fe  Fe86  1  0.150698  0.484321  0.519315  1
  Fe  Fe87  1  0.120397  0.787095  0.537912  1
  Fe  Fe88  1  0.483959  0.151069  0.519255  1
  Fe  Fe89  1  0.453476  0.454016  0.537912  1
  Fe  Fe90  1  0.786641  0.120259  0.537749  1
  Fe  Fe91  1  0.513106  0.846707  0.603018  1
  Fe  Fe92  1  0.846054  0.514144  0.602853  1
  Fe  Fe93  1  0.907648  0.907786  0.565637  1
  Fe  Fe94  1  0.180542  0.179656  0.602853  1
  Fe  Fe95  1  0.240900  0.574511  0.565754  1
  Fe  Fe96  1  0.210983  0.877460  0.584441  1
  Fe  Fe97  1  0.574175  0.241259  0.565637  1
  Fe  Fe98  1  0.543854  0.544589  0.584441  1
  Fe  Fe99  1  0.876591  0.210197  0.584013  1
  Fe  Fe100  1  0.331073  0.664671  0.612168  1
  Fe  Fe101  1  0.756038  0.423489  0.556417  1
  Fe  Fe102  1  0.725314  0.726091  0.574922  1
  Fe  Fe103  1  0.089875  0.089652  0.556417  1
  Fe  Fe104  1  0.058807  0.392416  0.574960  1
  Fe  Fe105  1  0.028593  0.695781  0.593658  1
  Fe  Fe106  1  0.392482  0.058923  0.574922  1
  Fe  Fe107  1  0.362177  0.362196  0.593658  1
  Fe  Fe108  1  0.694908  0.028512  0.593443  1
  Fe  Fe109  1  0.419921  0.753508  0.658676  1
  Fe  Fe110  1  0.754618  0.421946  0.658474  1
  Fe  Fe111  1  0.814778  0.816346  0.621162  1
  Fe  Fe112  1  0.088359  0.088204  0.658474  1
  Fe  Fe113  1  0.148893  0.482489  0.621286  1
  Fe  Fe114  1  0.119964  0.785817  0.640250  1
  Fe  Fe115  1  0.482750  0.148374  0.621162  1
  Fe  Fe116  1  0.452226  0.453555  0.640250  1
  Fe  Fe117  1  0.785200  0.118791  0.639769  1
  Fe  Fe118  1  0.237925  0.571508  0.667768  1
  Fe  Fe119  1  0.664225  0.331810  0.611991  1
  Fe  Fe120  1  0.634397  0.635367  0.631201  1
  Fe  Fe121  1  0.998212  0.997823  0.611991  1
  Fe  Fe122  1  0.966121  0.299715  0.630037  1
  Fe  Fe123  1  0.935734  0.605604  0.649337  1
  Fe  Fe124  1  0.301773  0.967992  0.631201  1
  Fe  Fe125  1  0.272014  0.269322  0.649337  1
  Fe  Fe126  1  0.602671  0.936260  0.649843  1
  Fe  Fe127  1  0.319770  0.653341  0.713094  1
  Fe  Fe128  1  0.656430  0.320973  0.711588  1
  Fe  Fe129  1  0.727969  0.726568  0.678193  1
  Fe  Fe130  1  0.987403  0.989997  0.711588  1
  Fe  Fe131  1  0.057226  0.390807  0.674984  1
  Fe  Fe132  1  0.025125  0.696529  0.696069  1
  Fe  Fe133  1  0.392986  0.061551  0.678193  1
  Fe  Fe134  1  0.362952  0.358700  0.696069  1
  Fe  Fe135  1  0.693485  0.027060  0.695829  1
  Fe  Fe136  1  0.136448  0.470013  0.720268  1
  Fe  Fe137  1  0.573981  0.239469  0.666552  1
  Fe  Fe138  1  0.545270  0.544671  0.687069  1
  Fe  Fe139  1  0.905886  0.907564  0.666552  1
  Fe  Fe140  1  0.876548  0.210128  0.686353  1
  Fe  Fe141  1  0.848097  0.499780  0.704370  1
  Fe  Fe142  1  0.211091  0.878851  0.687068  1
  Fe  Fe143  1  0.166207  0.181670  0.704371  1
  Fe  Fe144  1  0.504304  0.837878  0.703878  1
