# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.32461155
_cell_length_b   10.31764871
_cell_length_c   45.79021308
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4641.1914727
_cell_formula_units_Z   180
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  0.774442  0.108872  0.285017  1
  Fe  Fe2  1  0.111001  0.775255  0.283794  1
  Fe  Fe3  1  0.024664  0.025922  0.311898  1
  Fe  Fe4  1  0.402830  0.066927  0.297914  1
  Fe  Fe5  1  0.732573  0.737206  0.297913  1
  Fe  Fe6  1  0.066303  0.400652  0.297478  1
  Fe  Fe7  1  0.440826  0.445435  0.283794  1
  Fe  Fe8  1  0.356939  0.691279  0.311852  1
  Fe  Fe9  1  0.691579  0.358999  0.311896  1
  Fe  Fe10  1  0.503709  0.838009  0.319617  1
  Fe  Fe11  1  0.962110  0.632347  0.277561  1
  Fe  Fe12  1  0.882823  0.877099  0.304786  1
  Fe  Fe13  1  0.255307  0.922377  0.291351  1
  Fe  Fe14  1  0.587961  0.589731  0.291352  1
  Fe  Fe15  1  0.919726  0.254140  0.291019  1
  Fe  Fe16  1  0.297907  0.296551  0.277560  1
  Fe  Fe17  1  0.210530  0.544878  0.304481  1
  Fe  Fe18  1  0.542747  0.217161  0.304785  1
  Fe  Fe19  1  0.653570  0.987858  0.326000  1
  Fe  Fe20  1  0.987885  0.654807  0.328504  1
  Fe  Fe21  1  0.908766  0.909412  0.357896  1
  Fe  Fe22  1  0.281246  0.950031  0.343011  1
  Fe  Fe23  1  0.615772  0.615505  0.343011  1
  Fe  Fe24  1  0.948489  0.282753  0.342636  1
  Fe  Fe25  1  0.320513  0.322182  0.328504  1
  Fe  Fe26  1  0.241703  0.575930  0.357920  1
  Fe  Fe27  1  0.575183  0.242993  0.357895  1
  Fe  Fe28  1  0.388833  0.723041  0.365309  1
  Fe  Fe29  1  0.839081  0.508262  0.318551  1
  Fe  Fe30  1  0.760981  0.763824  0.350290  1
  Fe  Fe31  1  0.135157  0.802459  0.335599  1
  Fe  Fe32  1  0.468174  0.469442  0.335599  1
  Fe  Fe33  1  0.801098  0.135383  0.335763  1
  Fe  Fe34  1  0.173958  0.173382  0.318552  1
  Fe  Fe35  1  0.094601  0.428839  0.350391  1
  Fe  Fe36  1  0.429581  0.095221  0.350290  1
  Fe  Fe37  1  0.535918  0.870106  0.372836  1
  Fe  Fe38  1  0.869024  0.537227  0.372697  1
  Fe  Fe39  1  0.790793  0.792221  0.403439  1
  Fe  Fe40  1  0.163803  0.831487  0.388465  1
  Fe  Fe41  1  0.497327  0.497963  0.388465  1
  Fe  Fe42  1  0.830341  0.164501  0.388471  1
  Fe  Fe43  1  0.203038  0.203212  0.372698  1
  Fe  Fe44  1  0.124286  0.458408  0.403492  1
  Fe  Fe45  1  0.458097  0.124917  0.403438  1
  Fe  Fe46  1  0.271423  0.605531  0.411101  1
  Fe  Fe47  1  0.722739  0.389659  0.365261  1
  Fe  Fe48  1  0.644195  0.645022  0.395948  1
  Fe  Fe49  1  0.016619  0.684280  0.381078  1
  Fe  Fe50  1  0.350103  0.350796  0.381078  1
  Fe  Fe51  1  0.682956  0.017131  0.380221  1
  Fe  Fe52  1  0.055451  0.056950  0.365262  1
  Fe  Fe53  1  0.977455  0.311598  0.395781  1
  Fe  Fe54  1  0.310882  0.978336  0.395948  1
  Fe  Fe55  1  0.418468  0.752557  0.418607  1
  Fe  Fe56  1  0.751924  0.419213  0.418573  1
  Fe  Fe57  1  0.673463  0.674166  0.449059  1
  Fe  Fe58  1  0.045979  0.713462  0.433995  1
  Fe  Fe59  1  0.379405  0.380036  0.433995  1
  Fe  Fe60  1  0.712532  0.046586  0.433699  1
  Fe  Fe61  1  0.085124  0.086015  0.418573  1
  Fe  Fe62  1  0.006753  0.340774  0.448976  1
  Fe  Fe63  1  0.340144  0.007485  0.449059  1
  Fe  Fe64  1  0.153740  0.487745  0.456629  1
  Fe  Fe65  1  0.604793  0.272209  0.411067  1
  Fe  Fe66  1  0.526509  0.527128  0.441516  1
  Fe  Fe67  1  0.898742  0.566387  0.426135  1
  Fe  Fe68  1  0.232316  0.232814  0.426135  1
  Fe  Fe69  1  0.565475  0.899547  0.426160  1
  Fe  Fe70  1  0.938102  0.938902  0.411067  1
  Fe  Fe71  1  0.859704  0.193744  0.441494  1
  Fe  Fe72  1  0.193089  0.860549  0.441516  1
  Fe  Fe73  1  0.300843  0.634831  0.464235  1
  Fe  Fe74  1  0.634223  0.301496  0.464242  1
  Fe  Fe75  1  0.555856  0.556322  0.494641  1
  Fe  Fe76  1  0.928233  0.595628  0.479383  1
  Fe  Fe77  1  0.261675  0.262186  0.479383  1
  Fe  Fe78  1  0.594930  0.928883  0.479393  1
  Fe  Fe79  1  0.967508  0.968213  0.464242  1
  Fe  Fe80  1  0.889072  0.222991  0.494631  1
  Fe  Fe81  1  0.222402  0.889776  0.494641  1
  Fe  Fe82  1  0.036100  0.370001  0.502157  1
  Fe  Fe83  1  0.487258  0.154354  0.456611  1
  Fe  Fe84  1  0.408752  0.409288  0.487060  1
  Fe  Fe85  1  0.781299  0.448520  0.471804  1
  Fe  Fe86  1  0.114550  0.115270  0.471804  1
  Fe  Fe87  1  0.447902  0.781873  0.471822  1
  Fe  Fe88  1  0.820350  0.821263  0.456611  1
  Fe  Fe89  1  0.741994  0.075930  0.486970  1
  Fe  Fe90  1  0.075352  0.742689  0.487061  1
  Fe  Fe91  1  0.183125  0.517009  0.509761  1
  Fe  Fe92  1  0.516573  0.183675  0.509770  1
  Fe  Fe93  1  0.438129  0.438562  0.540179  1
  Fe  Fe94  1  0.810714  0.477794  0.525019  1
  Fe  Fe95  1  0.143943  0.144564  0.525019  1
  Fe  Fe96  1  0.477301  0.811152  0.525027  1
  Fe  Fe97  1  0.849792  0.850457  0.509770  1
  Fe  Fe98  1  0.771414  0.105229  0.540178  1
  Fe  Fe99  1  0.104747  0.771945  0.540179  1
  Fe  Fe100  1  0.918427  0.252226  0.547804  1
  Fe  Fe101  1  0.369477  0.036712  0.502218  1
  Fe  Fe102  1  0.291067  0.291481  0.532580  1
  Fe  Fe103  1  0.663649  0.330780  0.517437  1
  Fe  Fe104  1  0.996912  0.997517  0.517437  1
  Fe  Fe105  1  0.330220  0.664087  0.517339  1
  Fe  Fe106  1  0.702809  0.703379  0.502218  1
  Fe  Fe107  1  0.624336  0.958168  0.532597  1
  Fe  Fe108  1  0.957649  0.624900  0.532580  1
  Fe  Fe109  1  0.065427  0.399209  0.555300  1
  Fe  Fe110  1  0.398813  0.065938  0.555386  1
  Fe  Fe111  1  0.320519  0.320758  0.585778  1
  Fe  Fe112  1  0.693121  0.360104  0.570690  1
  Fe  Fe113  1  0.026355  0.026870  0.570691  1
  Fe  Fe114  1  0.359564  0.693312  0.570377  1
  Fe  Fe115  1  0.732157  0.732593  0.555386  1
  Fe  Fe116  1  0.653722  0.987435  0.585809  1
  Fe  Fe117  1  0.987046  0.654234  0.585779  1
  Fe  Fe118  1  0.800831  0.134529  0.593359  1
  Fe  Fe119  1  0.251707  0.919091  0.547796  1
  Fe  Fe120  1  0.173323  0.173941  0.578261  1
  Fe  Fe121  1  0.545929  0.212942  0.562887  1
  Fe  Fe122  1  0.879178  0.879693  0.562887  1
  Fe  Fe123  1  0.212450  0.546214  0.562862  1
  Fe  Fe124  1  0.585291  0.585505  0.547796  1
  Fe  Fe125  1  0.506699  0.840429  0.578280  1
  Fe  Fe126  1  0.840211  0.507054  0.578262  1
  Fe  Fe127  1  0.947701  0.281380  0.600975  1
  Fe  Fe128  1  0.280887  0.948553  0.600957  1
  Fe  Fe129  1  0.202642  0.203540  0.631603  1
  Fe  Fe130  1  0.575330  0.242137  0.615884  1
  Fe  Fe131  1  0.908494  0.908973  0.615884  1
  Fe  Fe132  1  0.241662  0.575307  0.615886  1
  Fe  Fe133  1  0.614873  0.614567  0.600957  1
  Fe  Fe134  1  0.536112  0.869725  0.631727  1
  Fe  Fe135  1  0.869925  0.536256  0.631604  1
  Fe  Fe136  1  0.683133  0.016727  0.639078  1
  Fe  Fe137  1  0.134185  0.801236  0.593314  1
  Fe  Fe138  1  0.055903  0.056360  0.624139  1
  Fe  Fe139  1  0.428091  0.095086  0.608527  1
  Fe  Fe140  1  0.761425  0.761752  0.608527  1
  Fe  Fe141  1  0.094665  0.428328  0.608355  1
  Fe  Fe142  1  0.467538  0.467882  0.593314  1
  Fe  Fe143  1  0.388864  0.722490  0.623239  1
  Fe  Fe144  1  0.722729  0.389535  0.624138  1
  Fe  Fe145  1  0.830195  0.163774  0.646500  1
  Fe  Fe146  1  0.163908  0.830575  0.646454  1
  Fe  Fe147  1  0.085817  0.085604  0.678284  1
  Fe  Fe148  1  0.457672  0.123397  0.661534  1
  Fe  Fe149  1  0.789860  0.791209  0.661534  1
  Fe  Fe150  1  0.123701  0.457243  0.661172  1
  Fe  Fe151  1  0.496996  0.497484  0.646453  1
  Fe  Fe152  1  0.418181  0.751693  0.675682  1
  Fe  Fe153  1  0.752085  0.419338  0.678283  1
  Fe  Fe154  1  0.565387  0.898880  0.685899  1
  Fe  Fe155  1  0.016429  0.683945  0.639042  1
  Fe  Fe156  1  0.937863  0.937763  0.668588  1
  Fe  Fe157  1  0.309530  0.978465  0.654078  1
  Fe  Fe158  1  0.644901  0.643091  0.654078  1
  Fe  Fe159  1  0.976562  0.310122  0.654068  1
  Fe  Fe160  1  0.350350  0.350022  0.639041  1
  Fe  Fe161  1  0.270398  0.603919  0.668752  1
  Fe  Fe162  1  0.604243  0.271383  0.668588  1
  Fe  Fe163  1  0.713609  0.047076  0.692448  1
  Fe  Fe164  1  0.047870  0.715027  0.692506  1
  Fe  Fe165  1  0.964911  0.961627  0.719464  1
  Fe  Fe166  1  0.337069  0.006396  0.706500  1
  Fe  Fe167  1  0.672952  0.670493  0.706501  1
  Fe  Fe168  1  0.004164  0.337572  0.705688  1
  Fe  Fe169  1  0.381556  0.381333  0.692504  1
  Fe  Fe170  1  0.295467  0.628844  0.720667  1
  Fe  Fe171  1  0.628250  0.298291  0.719464  1
  Fe  Fe172  1  0.442035  0.775391  0.726606  1
  Fe  Fe173  1  0.901972  0.567662  0.684923  1
  Fe  Fe174  1  0.818280  0.817801  0.713186  1
  Fe  Fe175  1  0.196650  0.856800  0.699540  1
  Fe  Fe176  1  0.523331  0.530107  0.699540  1
  Fe  Fe177  1  0.858031  0.191498  0.699324  1
  Fe  Fe178  1  0.234173  0.235466  0.684922  1
  Fe  Fe179  1  0.149539  0.482926  0.712858  1
  Fe  Fe180  1  0.484419  0.151669  0.713186  1
