# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17928977
_cell_length_b   14.69026793
_cell_length_c   48.34189832
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.89738821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5718.50635726
_cell_formula_units_Z   198
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  0.912636  0.700543  0.298641  1
  Fe  Fe2  1  0.500326  0.539454  0.317990  1
  Fe  Fe3  1  0.520233  0.704720  0.312582  1
  Fe  Fe4  1  0.971667  0.218254  0.295405  1
  Fe  Fe5  1  1.011737  0.395472  0.298223  1
  Fe  Fe6  1  0.797356  0.487607  0.328849  1
  Fe  Fe7  1  0.309780  0.419919  0.306396  1
  Fe  Fe8  1  0.174059  0.580980  0.311947  1
  Fe  Fe9  1  0.199855  0.749604  0.309785  1
  Fe  Fe10  1  0.566236  0.041956  0.306623  1
  Fe  Fe11  1  0.588926  0.209701  0.307120  1
  Fe  Fe12  1  0.612565  0.373480  0.310400  1
  Fe  Fe13  1  0.929640  0.872825  0.296721  1
  Fe  Fe14  1  0.949918  0.044231  0.295449  1
  Fe  Fe15  1  0.220448  0.918848  0.307308  1
  Fe  Fe16  1  0.242652  0.088307  0.305739  1
  Fe  Fe17  1  0.267266  0.256719  0.305754  1
  Fe  Fe18  1  0.543555  0.872698  0.308312  1
  Fe  Fe19  1  0.770244  0.650479  0.336723  1
  Fe  Fe20  1  0.333122  0.482550  0.352874  1
  Fe  Fe21  1  0.340646  0.649986  0.350224  1
  Fe  Fe22  1  0.824602  0.147064  0.332736  1
  Fe  Fe23  1  0.858988  0.317613  0.334071  1
  Fe  Fe24  1  0.614155  0.418870  0.362755  1
  Fe  Fe25  1  0.132164  0.365310  0.343589  1
  Fe  Fe26  1  0.035485  0.527995  0.349848  1
  Fe  Fe27  1  0.035707  0.696931  0.347607  1
  Fe  Fe28  1  0.393096  0.983681  0.342991  1
  Fe  Fe29  1  0.415062  0.149928  0.342651  1
  Fe  Fe30  1  0.431356  0.314655  0.344581  1
  Fe  Fe31  1  0.779311  0.814223  0.334847  1
  Fe  Fe32  1  0.798263  0.980157  0.333538  1
  Fe  Fe33  1  0.052087  0.863335  0.344596  1
  Fe  Fe34  1  0.076491  0.029791  0.343008  1
  Fe  Fe35  1  0.102137  0.197243  0.342501  1
  Fe  Fe36  1  0.368424  0.816049  0.345692  1
  Fe  Fe37  1  0.604472  0.583007  0.367539  1
  Fe  Fe38  1  0.181922  0.427671  0.388858  1
  Fe  Fe39  1  0.181340  0.600195  0.387100  1
  Fe  Fe40  1  0.650058  0.084864  0.367443  1
  Fe  Fe41  1  0.679034  0.251692  0.366421  1
  Fe  Fe42  1  0.457005  0.346510  0.398941  1
  Fe  Fe43  1  0.959540  0.307676  0.379063  1
  Fe  Fe44  1  0.861419  0.467970  0.381239  1
  Fe  Fe45  1  0.870125  0.637209  0.383726  1
  Fe  Fe46  1  0.227641  0.929735  0.379259  1
  Fe  Fe47  1  0.249946  0.094725  0.378214  1
  Fe  Fe48  1  0.263770  0.258839  0.379100  1
  Fe  Fe49  1  0.607673  0.752512  0.369667  1
  Fe  Fe50  1  0.625098  0.918110  0.368401  1
  Fe  Fe51  1  0.882894  0.805850  0.381624  1
  Fe  Fe52  1  0.909609  0.972487  0.379645  1
  Fe  Fe53  1  0.933528  0.139279  0.378327  1
  Fe  Fe54  1  0.194027  0.767689  0.382174  1
  Fe  Fe55  1  0.440317  0.512719  0.401434  1
  Fe  Fe56  1  0.014951  0.370259  0.422218  1
  Fe  Fe57  1  1.009966  0.536725  0.420653  1
  Fe  Fe58  1  0.475429  0.014948  0.403389  1
  Fe  Fe59  1  0.497087  0.178750  0.402934  1
  Fe  Fe60  1  0.288869  0.279864  0.434879  1
  Fe  Fe61  1  0.782912  0.247737  0.411214  1
  Fe  Fe62  1  0.699260  0.409632  0.415202  1
  Fe  Fe63  1  0.695726  0.576326  0.416283  1
  Fe  Fe64  1  0.058707  0.875437  0.415672  1
  Fe  Fe65  1  0.087051  0.039600  0.413621  1
  Fe  Fe66  1  0.093921  0.204886  0.413037  1
  Fe  Fe67  1  0.433398  0.681686  0.403200  1
  Fe  Fe68  1  0.448148  0.848911  0.405325  1
  Fe  Fe69  1  0.711322  0.747442  0.415854  1
  Fe  Fe70  1  0.737672  0.916447  0.414096  1
  Fe  Fe71  1  0.768942  0.081586  0.413075  1
  Fe  Fe72  1  0.029134  0.709168  0.418501  1
  Fe  Fe73  1  0.270421  0.445690  0.436483  1
  Fe  Fe74  1  0.843977  0.307644  0.454709  1
  Fe  Fe75  1  0.835650  0.474245  0.455055  1
  Fe  Fe76  1  0.294061  0.945905  0.440254  1
  Fe  Fe77  1  0.312499  0.109344  0.437414  1
  Fe  Fe78  1  0.097676  0.374787  0.469161  1
  Fe  Fe79  1  0.623759  0.192218  0.445808  1
  Fe  Fe80  1  0.532482  0.353002  0.449555  1
  Fe  Fe81  1  0.526816  0.517617  0.449935  1
  Fe  Fe82  1  0.879409  0.817212  0.448641  1
  Fe  Fe83  1  0.916973  0.980812  0.448038  1
  Fe  Fe84  1  0.940167  0.146266  0.447755  1
  Fe  Fe85  1  0.256222  0.607251  0.437978  1
  Fe  Fe86  1  0.264955  0.774403  0.439197  1
  Fe  Fe87  1  0.542968  0.689518  0.449052  1
  Fe  Fe88  1  0.573552  0.860645  0.448785  1
  Fe  Fe89  1  0.605003  0.025242  0.447590  1
  Fe  Fe90  1  0.852466  0.644834  0.450883  1
  Fe  Fe91  1  0.071953  0.539965  0.472741  1
  Fe  Fe92  1  0.664543  0.252301  0.490571  1
  Fe  Fe93  1  0.660676  0.414306  0.489389  1
  Fe  Fe94  1  0.128465  0.031367  0.475548  1
  Fe  Fe95  1  0.150147  0.201393  0.473133  1
  Fe  Fe96  1  0.927095  0.311599  0.501285  1
  Fe  Fe97  1  0.452357  0.135896  0.478060  1
  Fe  Fe98  1  0.364033  0.296906  0.483709  1
  Fe  Fe99  1  0.356241  0.461705  0.483914  1
  Fe  Fe100  1  0.713995  0.756876  0.482073  1
  Fe  Fe101  1  0.753366  0.924487  0.482334  1
  Fe  Fe102  1  0.775840  0.095069  0.482781  1
  Fe  Fe103  1  0.072538  0.706443  0.474135  1
  Fe  Fe104  1  0.095201  0.865534  0.476697  1
  Fe  Fe105  1  0.367328  0.636395  0.482018  1
  Fe  Fe106  1  0.396712  0.808978  0.481390  1
  Fe  Fe107  1  0.436245  0.974565  0.482326  1
  Fe  Fe108  1  0.678954  0.587134  0.484257  1
  Fe  Fe109  1  0.887994  0.476832  0.508033  1
  Fe  Fe110  1  0.488226  0.192146  0.523087  1
  Fe  Fe111  1  0.484694  0.355163  0.524980  1
  Fe  Fe112  1  0.951210  0.977482  0.512276  1
  Fe  Fe113  1  0.983373  0.145983  0.510818  1
  Fe  Fe114  1  0.763787  0.262769  0.535886  1
  Fe  Fe115  1  0.282381  0.084380  0.512349  1
  Fe  Fe116  1  0.193115  0.244793  0.519793  1
  Fe  Fe117  1  0.179237  0.406689  0.516555  1
  Fe  Fe118  1  0.540580  0.703062  0.515825  1
  Fe  Fe119  1  0.583184  0.864549  0.515278  1
  Fe  Fe120  1  0.611767  0.034131  0.516134  1
  Fe  Fe121  1  0.882404  0.644587  0.510937  1
  Fe  Fe122  1  0.909711  0.809602  0.511968  1
  Fe  Fe123  1  0.186536  0.586578  0.514561  1
  Fe  Fe124  1  0.222088  0.753911  0.514646  1
  Fe  Fe125  1  0.255481  0.922003  0.515257  1
  Fe  Fe126  1  0.507232  0.534821  0.517253  1
  Fe  Fe127  1  0.693728  0.429353  0.543836  1
  Fe  Fe128  1  0.285660  0.282376  0.564088  1
  Fe  Fe129  1  0.327381  0.481029  0.548859  1
  Fe  Fe130  1  0.770849  0.922021  0.548098  1
  Fe  Fe131  1  0.803311  0.094080  0.545067  1
  Fe  Fe132  1  0.587220  0.208077  0.567797  1
  Fe  Fe133  1  0.119371  0.034093  0.549899  1
  Fe  Fe134  1  0.032373  0.202813  0.558351  1
  Fe  Fe135  1  0.981591  0.364756  0.547832  1
  Fe  Fe136  1  0.401159  0.811648  0.550110  1
  Fe  Fe137  1  0.444305  0.968900  0.547944  1
  Fe  Fe138  1  0.340084  0.122795  0.557598  1
  Fe  Fe139  1  0.704886  0.592743  0.547829  1
  Fe  Fe140  1  0.735223  0.755844  0.548114  1
  Fe  Fe141  1  1.007852  0.534414  0.548214  1
  Fe  Fe142  1  0.044231  0.698923  0.548846  1
  Fe  Fe143  1  0.071274  0.863660  0.547284  1
  Fe  Fe144  1  0.368917  0.645678  0.548818  1
  Fe  Fe145  1  0.490822  0.369716  0.577616  1
  Fe  Fe146  1  0.139807  0.140357  0.601271  1
  Fe  Fe147  1  0.151898  0.423301  0.581767  1
  Fe  Fe148  1  0.588235  0.869109  0.583241  1
  Fe  Fe149  1  0.637680  0.041039  0.580694  1
  Fe  Fe150  1  0.412430  0.171765  0.602420  1
  Fe  Fe151  1  0.944228  0.987465  0.584296  1
  Fe  Fe152  1  0.838944  0.152234  0.591880  1
  Fe  Fe153  1  0.787670  0.316207  0.581437  1
  Fe  Fe154  1  0.229115  0.745495  0.583500  1
  Fe  Fe155  1  0.224357  0.905796  0.583840  1
  Fe  Fe156  1  0.373566  0.016618  0.594513  1
  Fe  Fe157  1  0.523210  0.532546  0.579962  1
  Fe  Fe158  1  0.555003  0.701725  0.582800  1
  Fe  Fe159  1  0.841877  0.480202  0.584230  1
  Fe  Fe160  1  0.879725  0.649092  0.586016  1
  Fe  Fe161  1  0.901915  0.815411  0.584282  1
  Fe  Fe162  1  0.197160  0.584278  0.581839  1
  Fe  Fe163  1  0.312112  0.322263  0.616398  1
  Fe  Fe164  1  0.972247  0.066939  0.629613  1
  Fe  Fe165  1  0.033145  0.302742  0.606475  1
  Fe  Fe166  1  0.401981  0.808706  0.618492  1
  Fe  Fe167  1  0.542181  0.937461  0.629077  1
  Fe  Fe168  1  0.344091  0.081947  0.639113  1
  Fe  Fe169  1  0.833058  0.930418  0.624437  1
  Fe  Fe170  1  0.656642  0.086092  0.627811  1
  Fe  Fe171  1  0.614607  0.259881  0.615353  1
  Fe  Fe172  1  0.082330  0.667727  0.619724  1
  Fe  Fe173  1  0.082912  0.825915  0.621263  1
  Fe  Fe174  1  0.213282  0.952689  0.630791  1
  Fe  Fe175  1  0.349172  0.479818  0.616191  1
  Fe  Fe176  1  0.385627  0.640607  0.617841  1
  Fe  Fe177  1  0.649140  0.425721  0.615132  1
  Fe  Fe178  1  0.694042  0.593317  0.617235  1
  Fe  Fe179  1  0.723219  0.769689  0.620341  1
  Fe  Fe180  1  0.038164  0.512957  0.619108  1
  Fe  Fe181  1  0.163899  0.229941  0.648811  1
  Fe  Fe182  1  0.824487  0.033532  0.669735  1
  Fe  Fe183  1  0.856785  0.225827  0.642314  1
  Fe  Fe184  1  0.249650  0.741829  0.656925  1
  Fe  Fe185  1  0.391239  0.879228  0.667259  1
  Fe  Fe186  1  0.139375  0.064385  0.672264  1
  Fe  Fe187  1  0.716231  0.870379  0.666281  1
  Fe  Fe188  1  0.524372  0.022565  0.675468  1
  Fe  Fe189  1  0.480695  0.200238  0.657854  1
  Fe  Fe190  1  0.869082  0.571512  0.657000  1
  Fe  Fe191  1  0.927990  0.736086  0.656789  1
  Fe  Fe192  1  0.052411  0.895071  0.666988  1
  Fe  Fe193  1  0.184415  0.408175  0.655197  1
  Fe  Fe194  1  0.223445  0.574151  0.656775  1
  Fe  Fe195  1  0.504440  0.365403  0.653142  1
  Fe  Fe196  1  0.538667  0.531309  0.654196  1
  Fe  Fe197  1  0.563865  0.706018  0.655494  1
  Fe  Fe198  1  0.888638  0.400260  0.642386  1
