# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.42322164
_cell_length_b   11.39216194
_cell_length_c   45.90288854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.32739290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   5655.18379006
_cell_formula_units_Z   204
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  1.004424  0.890943  0.309736  1
  Fe  Fe2  1  0.671091  0.890943  0.309736  1
  Fe  Fe3  1  0.596590  0.410118  0.298660  1
  Fe  Fe4  1  0.337757  0.890943  0.309736  1
  Fe  Fe5  1  0.263257  0.410118  0.298660  1
  Fe  Fe6  1  0.929924  0.410118  0.298660  1
  Fe  Fe7  1  0.381569  0.135362  0.315678  1
  Fe  Fe8  1  0.048236  0.135362  0.315678  1
  Fe  Fe9  1  0.966072  0.650334  0.303728  1
  Fe  Fe10  1  0.714902  0.135362  0.315678  1
  Fe  Fe11  1  0.632738  0.650334  0.303728  1
  Fe  Fe12  1  0.299405  0.650334  0.303728  1
  Fe  Fe13  1  0.820845  0.846063  0.333192  1
  Fe  Fe14  1  0.487512  0.846063  0.333192  1
  Fe  Fe15  1  0.412554  0.370925  0.321652  1
  Fe  Fe16  1  0.154178  0.846063  0.333192  1
  Fe  Fe17  1  0.079220  0.370925  0.321652  1
  Fe  Fe18  1  0.745887  0.370925  0.321652  1
  Fe  Fe19  1  0.192319  0.082363  0.339156  1
  Fe  Fe20  1  0.858986  0.082363  0.339156  1
  Fe  Fe21  1  0.783313  0.608715  0.327513  1
  Fe  Fe22  1  0.525653  0.082363  0.339156  1
  Fe  Fe23  1  0.449980  0.608715  0.327513  1
  Fe  Fe24  1  0.116646  0.608715  0.327513  1
  Fe  Fe25  1  0.635104  0.785599  0.358200  1
  Fe  Fe26  1  0.301770  0.785599  0.358200  1
  Fe  Fe27  1  0.228409  0.315756  0.347644  1
  Fe  Fe28  1  0.968437  0.785599  0.358200  1
  Fe  Fe29  1  0.895076  0.315756  0.347644  1
  Fe  Fe30  1  0.561743  0.315756  0.347644  1
  Fe  Fe31  1  0.005616  0.021857  0.364158  1
  Fe  Fe32  1  0.672282  0.021857  0.364158  1
  Fe  Fe33  1  0.597716  0.549555  0.352353  1
  Fe  Fe34  1  0.338949  0.021857  0.364158  1
  Fe  Fe35  1  0.264383  0.549555  0.352353  1
  Fe  Fe36  1  0.931049  0.549555  0.352353  1
  Fe  Fe37  1  0.449659  0.730944  0.382118  1
  Fe  Fe38  1  0.116326  0.730944  0.382118  1
  Fe  Fe39  1  0.041630  0.257911  0.370384  1
  Fe  Fe40  1  0.782993  0.730944  0.382118  1
  Fe  Fe41  1  0.708296  0.257911  0.370384  1
  Fe  Fe42  1  0.374963  0.257911  0.370384  1
  Fe  Fe43  1  0.819872  0.966585  0.388136  1
  Fe  Fe44  1  0.486538  0.966585  0.388136  1
  Fe  Fe45  1  0.413429  0.495350  0.376489  1
  Fe  Fe46  1  0.153205  0.966585  0.388136  1
  Fe  Fe47  1  0.080096  0.495350  0.376489  1
  Fe  Fe48  1  0.746762  0.495350  0.376489  1
  Fe  Fe49  1  0.264260  0.673940  0.406862  1
  Fe  Fe50  1  0.930927  0.673940  0.406862  1
  Fe  Fe51  1  0.856396  0.201048  0.395069  1
  Fe  Fe52  1  0.597593  0.673940  0.406862  1
  Fe  Fe53  1  0.523063  0.201048  0.395069  1
  Fe  Fe54  1  0.189730  0.201048  0.395069  1
  Fe  Fe55  1  0.634092  0.909478  0.412829  1
  Fe  Fe56  1  0.300758  0.909478  0.412829  1
  Fe  Fe57  1  0.226943  0.437700  0.400951  1
  Fe  Fe58  1  0.967425  0.909478  0.412829  1
  Fe  Fe59  1  0.893610  0.437700  0.400951  1
  Fe  Fe60  1  0.560277  0.437700  0.400951  1
  Fe  Fe61  1  0.078428  0.617777  0.431029  1
  Fe  Fe62  1  0.745094  0.617777  0.431029  1
  Fe  Fe63  1  0.670626  0.145232  0.418978  1
  Fe  Fe64  1  0.411761  0.617777  0.431029  1
  Fe  Fe65  1  0.337293  0.145232  0.418978  1
  Fe  Fe66  1  1.003959  0.145232  0.418978  1
  Fe  Fe67  1  0.448578  0.853517  0.437062  1
  Fe  Fe68  1  0.115245  0.853517  0.437062  1
  Fe  Fe69  1  0.041327  0.381574  0.425127  1
  Fe  Fe70  1  0.781912  0.853517  0.437062  1
  Fe  Fe71  1  0.707993  0.381574  0.425127  1
  Fe  Fe72  1  0.374660  0.381574  0.425127  1
  Fe  Fe73  1  0.892655  0.560963  0.455472  1
  Fe  Fe74  1  0.559322  0.560963  0.455472  1
  Fe  Fe75  1  0.485150  0.088721  0.443420  1
  Fe  Fe76  1  0.225989  0.560963  0.455472  1
  Fe  Fe77  1  0.151816  0.088721  0.443420  1
  Fe  Fe78  1  0.818483  0.088721  0.443420  1
  Fe  Fe79  1  0.262824  0.796815  0.461512  1
  Fe  Fe80  1  0.929491  0.796815  0.461512  1
  Fe  Fe81  1  0.855450  0.324778  0.449460  1
  Fe  Fe82  1  0.596158  0.796815  0.461512  1
  Fe  Fe83  1  0.522116  0.324778  0.449460  1
  Fe  Fe84  1  0.188783  0.324778  0.449460  1
  Fe  Fe85  1  0.706876  0.504579  0.479734  1
  Fe  Fe86  1  0.373543  0.504579  0.479734  1
  Fe  Fe87  1  0.299488  0.032516  0.467639  1
  Fe  Fe88  1  0.040210  0.504579  0.479734  1
  Fe  Fe89  1  0.966155  0.032516  0.467639  1
  Fe  Fe90  1  0.632821  0.032516  0.467639  1
  Fe  Fe91  1  0.077151  0.740477  0.485808  1
  Fe  Fe92  1  0.743817  0.740477  0.485808  1
  Fe  Fe93  1  0.669830  0.268490  0.473743  1
  Fe  Fe94  1  0.410484  0.740477  0.485808  1
  Fe  Fe95  1  0.336497  0.268490  0.473743  1
  Fe  Fe96  1  1.003163  0.268490  0.473743  1
  Fe  Fe97  1  0.521195  0.448080  0.504080  1
  Fe  Fe98  1  0.187861  0.448080  0.504080  1
  Fe  Fe99  1  0.113875  0.976100  0.491990  1
  Fe  Fe100  1  0.854528  0.448080  0.504080  1
  Fe  Fe101  1  0.780542  0.976100  0.491990  1
  Fe  Fe102  1  0.447208  0.976100  0.491990  1
  Fe  Fe103  1  0.891415  0.683984  0.510139  1
  Fe  Fe104  1  0.558082  0.683984  0.510139  1
  Fe  Fe105  1  0.484095  0.212004  0.498049  1
  Fe  Fe106  1  0.224748  0.683984  0.510139  1
  Fe  Fe107  1  0.150762  0.212004  0.498049  1
  Fe  Fe108  1  0.817429  0.212004  0.498049  1
  Fe  Fe109  1  0.335460  0.391594  0.528386  1
  Fe  Fe110  1  1.002127  0.391594  0.528386  1
  Fe  Fe111  1  0.928139  0.919607  0.516321  1
  Fe  Fe112  1  0.668793  0.391594  0.528386  1
  Fe  Fe113  1  0.594806  0.919607  0.516321  1
  Fe  Fe114  1  0.261473  0.919607  0.516321  1
  Fe  Fe115  1  0.705802  0.627568  0.534490  1
  Fe  Fe116  1  0.372469  0.627568  0.534490  1
  Fe  Fe117  1  0.298414  0.155505  0.522395  1
  Fe  Fe118  1  0.039135  0.627568  0.534490  1
  Fe  Fe119  1  0.965080  0.155505  0.522395  1
  Fe  Fe120  1  0.631747  0.155505  0.522395  1
  Fe  Fe121  1  0.149840  0.335306  0.552670  1
  Fe  Fe122  1  0.816507  0.335306  0.552670  1
  Fe  Fe123  1  0.742466  0.863269  0.540618  1
  Fe  Fe124  1  0.483174  0.335306  0.552670  1
  Fe  Fe125  1  0.409132  0.863269  0.540618  1
  Fe  Fe126  1  0.075799  0.863269  0.540618  1
  Fe  Fe127  1  0.520140  0.571363  0.558709  1
  Fe  Fe128  1  0.186807  0.571363  0.558709  1
  Fe  Fe129  1  0.112635  0.099121  0.546657  1
  Fe  Fe130  1  0.853474  0.571363  0.558709  1
  Fe  Fe131  1  0.779301  0.099121  0.546657  1
  Fe  Fe132  1  0.445968  0.099121  0.546657  1
  Fe  Fe133  1  0.963963  0.278510  0.577002  1
  Fe  Fe134  1  0.630630  0.278510  0.577002  1
  Fe  Fe135  1  0.556712  0.806567  0.565067  1
  Fe  Fe136  1  0.297297  0.278510  0.577002  1
  Fe  Fe137  1  0.223378  0.806567  0.565067  1
  Fe  Fe138  1  0.890045  0.806567  0.565067  1
  Fe  Fe139  1  0.334664  0.514852  0.583151  1
  Fe  Fe140  1  1.001330  0.514852  0.583151  1
  Fe  Fe141  1  0.926862  0.042307  0.571100  1
  Fe  Fe142  1  0.667997  0.514852  0.583151  1
  Fe  Fe143  1  0.593529  0.042307  0.571100  1
  Fe  Fe144  1  0.260196  0.042307  0.571100  1
  Fe  Fe145  1  0.778347  0.222384  0.601178  1
  Fe  Fe146  1  0.445013  0.222384  0.601178  1
  Fe  Fe147  1  0.371198  0.750606  0.589300  1
  Fe  Fe148  1  0.111680  0.222384  0.601178  1
  Fe  Fe149  1  0.037865  0.750606  0.589300  1
  Fe  Fe150  1  0.704532  0.750606  0.589300  1
  Fe  Fe151  1  0.148894  0.459037  0.607060  1
  Fe  Fe152  1  0.815560  0.459037  0.607060  1
  Fe  Fe153  1  0.741030  0.986144  0.595267  1
  Fe  Fe154  1  0.482227  0.459037  0.607060  1
  Fe  Fe155  1  0.407697  0.986144  0.595267  1
  Fe  Fe156  1  0.074363  0.986144  0.595267  1
  Fe  Fe157  1  0.591861  0.164734  0.625640  1
  Fe  Fe158  1  0.258528  0.164734  0.625640  1
  Fe  Fe159  1  0.185418  0.693499  0.613994  1
  Fe  Fe160  1  0.925194  0.164734  0.625640  1
  Fe  Fe161  1  0.852085  0.693499  0.613994  1
  Fe  Fe162  1  0.518752  0.693499  0.613994  1
  Fe  Fe163  1  0.963660  0.402173  0.631745  1
  Fe  Fe164  1  0.630327  0.402173  0.631745  1
  Fe  Fe165  1  0.555631  0.929140  0.620011  1
  Fe  Fe166  1  0.296994  0.402173  0.631745  1
  Fe  Fe167  1  0.222297  0.929140  0.620011  1
  Fe  Fe168  1  0.888964  0.929140  0.620011  1
  Fe  Fe169  1  0.407574  0.110529  0.649776  1
  Fe  Fe170  1  0.074241  0.110529  0.649776  1
  Fe  Fe171  1  0.999674  0.638227  0.637971  1
  Fe  Fe172  1  0.740907  0.110529  0.649776  1
  Fe  Fe173  1  0.666341  0.638227  0.637971  1
  Fe  Fe174  1  0.333008  0.638227  0.637971  1
  Fe  Fe175  1  0.776881  0.344328  0.654485  1
  Fe  Fe176  1  0.443547  0.344328  0.654485  1
  Fe  Fe177  1  0.370186  0.874485  0.643929  1
  Fe  Fe178  1  0.110214  0.344328  0.654485  1
  Fe  Fe179  1  0.036853  0.874485  0.643929  1
  Fe  Fe180  1  0.703520  0.874485  0.643929  1
  Fe  Fe181  1  0.221977  0.051369  0.674616  1
  Fe  Fe182  1  0.888644  0.051369  0.674616  1
  Fe  Fe183  1  0.812971  0.577721  0.662973  1
  Fe  Fe184  1  0.555310  0.051369  0.674616  1
  Fe  Fe185  1  0.479637  0.577721  0.662973  1
  Fe  Fe186  1  0.146304  0.577721  0.662973  1
  Fe  Fe187  1  0.592736  0.289159  0.680477  1
  Fe  Fe188  1  0.259403  0.289159  0.680477  1
  Fe  Fe189  1  0.184445  0.814021  0.668937  1
  Fe  Fe190  1  0.926070  0.289159  0.680477  1
  Fe  Fe191  1  0.851112  0.814021  0.668937  1
  Fe  Fe192  1  0.517778  0.814021  0.668937  1
  Fe  Fe193  1  0.039218  0.009751  0.698401  1
  Fe  Fe194  1  0.705885  0.009751  0.698401  1
  Fe  Fe195  1  0.623721  0.524722  0.686451  1
  Fe  Fe196  1  0.372552  0.009751  0.698401  1
  Fe  Fe197  1  0.290388  0.524722  0.686451  1
  Fe  Fe198  1  0.957054  0.524722  0.686451  1
  Fe  Fe199  1  0.408700  0.249966  0.703469  1
  Fe  Fe200  1  0.075366  0.249966  0.703469  1
  Fe  Fe201  1  1.000866  0.769141  0.692393  1
  Fe  Fe202  1  0.742033  0.249966  0.703469  1
  Fe  Fe203  1  0.667533  0.769141  0.692393  1
  Fe  Fe204  1  0.334199  0.769141  0.692393  1
