# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39962314
_cell_length_b   13.05207412
_cell_length_c   46.77251956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.10660535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   4845.30462865
_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  0.551465  0.539880  0.280347  1
  Fe  Fe2  1  0.051465  0.539880  0.280347  1
  Fe  Fe3  1  0.984832  0.885471  0.271556  1
  Fe  Fe4  1  0.136636  0.196397  0.289014  1
  Fe  Fe5  1  0.484832  0.885471  0.271556  1
  Fe  Fe6  1  0.636636  0.196397  0.289014  1
  Fe  Fe7  1  0.832246  0.696590  0.289048  1
  Fe  Fe8  1  0.332246  0.696590  0.289048  1
  Fe  Fe9  1  0.260964  0.040199  0.280352  1
  Fe  Fe10  1  0.672564  0.385429  0.271559  1
  Fe  Fe11  1  0.760964  0.040199  0.280352  1
  Fe  Fe12  1  0.172564  0.385429  0.271559  1
  Fe  Fe13  1  0.295849  0.517103  0.308723  1
  Fe  Fe14  1  0.795849  0.517103  0.308723  1
  Fe  Fe15  1  0.718745  0.855479  0.298828  1
  Fe  Fe16  1  0.881840  0.177529  0.317033  1
  Fe  Fe17  1  0.218745  0.855479  0.298828  1
  Fe  Fe18  1  0.381840  0.177529  0.317033  1
  Fe  Fe19  1  0.567778  0.677544  0.316993  1
  Fe  Fe20  1  0.067778  0.677544  0.316993  1
  Fe  Fe21  1  0.993195  0.016988  0.308721  1
  Fe  Fe22  1  0.408473  0.355493  0.298899  1
  Fe  Fe23  1  0.493195  0.016988  0.308721  1
  Fe  Fe24  1  0.908473  0.355493  0.298899  1
  Fe  Fe25  1  0.038889  0.496242  0.334188  1
  Fe  Fe26  1  0.538889  0.496242  0.334188  1
  Fe  Fe27  1  0.461388  0.837070  0.325523  1
  Fe  Fe28  1  0.623562  0.156454  0.343048  1
  Fe  Fe29  1  0.961388  0.837070  0.325523  1
  Fe  Fe30  1  0.123562  0.156454  0.343048  1
  Fe  Fe31  1  0.304760  0.656514  0.343062  1
  Fe  Fe32  1  0.804760  0.656514  0.343062  1
  Fe  Fe33  1  0.729135  0.996250  0.334180  1
  Fe  Fe34  1  0.147337  0.337121  0.325522  1
  Fe  Fe35  1  0.229135  0.996250  0.334180  1
  Fe  Fe36  1  0.647337  0.337121  0.325522  1
  Fe  Fe37  1  0.780628  0.475630  0.360796  1
  Fe  Fe38  1  0.280628  0.475630  0.360796  1
  Fe  Fe39  1  0.202781  0.815972  0.351888  1
  Fe  Fe40  1  0.363227  0.135210  0.369489  1
  Fe  Fe41  1  0.702781  0.815972  0.351888  1
  Fe  Fe42  1  0.863227  0.135210  0.369489  1
  Fe  Fe43  1  0.043579  0.635279  0.369489  1
  Fe  Fe44  1  0.543579  0.635279  0.369489  1
  Fe  Fe45  1  0.466556  0.975654  0.360798  1
  Fe  Fe46  1  0.884681  0.316037  0.351919  1
  Fe  Fe47  1  0.966556  0.975654  0.360798  1
  Fe  Fe48  1  0.384681  0.316037  0.351919  1
  Fe  Fe49  1  0.521106  0.454796  0.387013  1
  Fe  Fe50  1  0.021106  0.454796  0.387013  1
  Fe  Fe51  1  0.942710  0.795070  0.378239  1
  Fe  Fe52  1  0.102974  0.114545  0.395794  1
  Fe  Fe53  1  0.442710  0.795070  0.378239  1
  Fe  Fe54  1  0.602974  0.114545  0.395794  1
  Fe  Fe55  1  0.782914  0.614595  0.395803  1
  Fe  Fe56  1  0.282914  0.614595  0.395803  1
  Fe  Fe57  1  0.204999  0.954795  0.387010  1
  Fe  Fe58  1  0.623608  0.295102  0.378243  1
  Fe  Fe59  1  0.704999  0.954795  0.387010  1
  Fe  Fe60  1  0.123608  0.295102  0.378243  1
  Fe  Fe61  1  0.261058  0.433955  0.413366  1
  Fe  Fe62  1  0.761058  0.433955  0.413366  1
  Fe  Fe63  1  0.682314  0.774246  0.404571  1
  Fe  Fe64  1  0.842339  0.093653  0.422131  1
  Fe  Fe65  1  0.182314  0.774246  0.404571  1
  Fe  Fe66  1  0.342339  0.093653  0.422131  1
  Fe  Fe67  1  0.522387  0.593704  0.422139  1
  Fe  Fe68  1  0.022387  0.593704  0.422139  1
  Fe  Fe69  1  0.943971  0.933980  0.413369  1
  Fe  Fe70  1  0.362973  0.274286  0.404579  1
  Fe  Fe71  1  0.443971  0.933980  0.413369  1
  Fe  Fe72  1  0.862973  0.274286  0.404579  1
  Fe  Fe73  1  1.000807  0.413129  0.439678  1
  Fe  Fe74  1  0.500807  0.413129  0.439678  1
  Fe  Fe75  1  0.421845  0.753412  0.430904  1
  Fe  Fe76  1  0.581743  0.072846  0.448456  1
  Fe  Fe77  1  0.921845  0.753412  0.430904  1
  Fe  Fe78  1  0.081743  0.072846  0.448456  1
  Fe  Fe79  1  0.261916  0.572887  0.448463  1
  Fe  Fe80  1  0.761916  0.572887  0.448463  1
  Fe  Fe81  1  0.683148  0.913154  0.439681  1
  Fe  Fe82  1  0.102380  0.253447  0.430907  1
  Fe  Fe83  1  0.183148  0.913154  0.439681  1
  Fe  Fe84  1  0.602380  0.253447  0.430907  1
  Fe  Fe85  1  0.740409  0.392300  0.466007  1
  Fe  Fe86  1  0.240409  0.392300  0.466007  1
  Fe  Fe87  1  0.161342  0.732584  0.457230  1
  Fe  Fe88  1  0.321129  0.052012  0.474783  1
  Fe  Fe89  1  0.661342  0.732584  0.457230  1
  Fe  Fe90  1  0.821129  0.052012  0.474783  1
  Fe  Fe91  1  1.001442  0.552051  0.474788  1
  Fe  Fe92  1  0.501442  0.552051  0.474788  1
  Fe  Fe93  1  0.422469  0.892331  0.466012  1
  Fe  Fe94  1  0.841826  0.232619  0.457233  1
  Fe  Fe95  1  0.922469  0.892331  0.466012  1
  Fe  Fe96  1  0.341826  0.232619  0.457233  1
  Fe  Fe97  1  0.479915  0.371472  0.492331  1
  Fe  Fe98  1  0.979915  0.371472  0.492331  1
  Fe  Fe99  1  0.900844  0.711753  0.483556  1
  Fe  Fe100  1  0.060545  0.031188  0.501108  1
  Fe  Fe101  1  0.400844  0.711753  0.483556  1
  Fe  Fe102  1  0.560545  0.031188  0.501108  1
  Fe  Fe103  1  0.740956  0.531224  0.501112  1
  Fe  Fe104  1  0.240956  0.531224  0.501112  1
  Fe  Fe105  1  0.161886  0.871504  0.492336  1
  Fe  Fe106  1  0.581256  0.211789  0.483559  1
  Fe  Fe107  1  0.661886  0.871504  0.492336  1
  Fe  Fe108  1  0.081256  0.211789  0.483559  1
  Fe  Fe109  1  0.219331  0.350645  0.518656  1
  Fe  Fe110  1  0.719331  0.350645  0.518656  1
  Fe  Fe111  1  0.640359  0.690925  0.509880  1
  Fe  Fe112  1  0.799974  0.010358  0.527435  1
  Fe  Fe113  1  0.140359  0.690925  0.509880  1
  Fe  Fe114  1  0.299974  0.010358  0.527435  1
  Fe  Fe115  1  0.480459  0.510393  0.527438  1
  Fe  Fe116  1  0.980459  0.510393  0.527438  1
  Fe  Fe117  1  0.901391  0.850677  0.518661  1
  Fe  Fe118  1  0.320671  0.190964  0.509885  1
  Fe  Fe119  1  0.401391  0.850677  0.518661  1
  Fe  Fe120  1  0.820671  0.190964  0.509885  1
  Fe  Fe121  1  0.958653  0.329822  0.544986  1
  Fe  Fe122  1  0.458653  0.329822  0.544986  1
  Fe  Fe123  1  0.379884  0.670089  0.536205  1
  Fe  Fe124  1  0.539420  0.989530  0.553761  1
  Fe  Fe125  1  0.879884  0.670089  0.536205  1
  Fe  Fe126  1  0.039420  0.989530  0.553761  1
  Fe  Fe127  1  0.219955  0.489564  0.553764  1
  Fe  Fe128  1  0.719955  0.489564  0.553764  1
  Fe  Fe129  1  0.640993  0.829847  0.544990  1
  Fe  Fe130  1  0.060057  0.170130  0.536212  1
  Fe  Fe131  1  0.140993  0.829847  0.544990  1
  Fe  Fe132  1  0.560057  0.170130  0.536212  1
  Fe  Fe133  1  0.697829  0.308996  0.571299  1
  Fe  Fe134  1  0.197829  0.308996  0.571299  1
  Fe  Fe135  1  0.119414  0.649273  0.562529  1
  Fe  Fe136  1  0.278827  0.968690  0.580089  1
  Fe  Fe137  1  0.619414  0.649273  0.562529  1
  Fe  Fe138  1  0.778827  0.968690  0.580089  1
  Fe  Fe139  1  0.959486  0.468731  0.580097  1
  Fe  Fe140  1  0.459486  0.468731  0.580097  1
  Fe  Fe141  1  0.380743  0.809021  0.571302  1
  Fe  Fe142  1  0.799461  0.149323  0.562536  1
  Fe  Fe143  1  0.880743  0.809021  0.571302  1
  Fe  Fe144  1  0.299461  0.149323  0.562536  1
  Fe  Fe145  1  0.436801  0.288182  0.597658  1
  Fe  Fe146  1  0.936801  0.288182  0.597658  1
  Fe  Fe147  1  0.858887  0.628382  0.588864  1
  Fe  Fe148  1  0.018192  0.947874  0.606425  1
  Fe  Fe149  1  0.358887  0.628382  0.588864  1
  Fe  Fe150  1  0.518192  0.947874  0.606425  1
  Fe  Fe151  1  0.699090  0.447907  0.606428  1
  Fe  Fe152  1  0.199090  0.447907  0.606428  1
  Fe  Fe153  1  0.120694  0.788181  0.597655  1
  Fe  Fe154  1  0.538826  0.128432  0.588874  1
  Fe  Fe155  1  0.620694  0.788181  0.597655  1
  Fe  Fe156  1  0.038826  0.128432  0.588874  1
  Fe  Fe157  1  0.175244  0.267323  0.623869  1
  Fe  Fe158  1  0.675244  0.267323  0.623869  1
  Fe  Fe159  1  0.598222  0.607698  0.615179  1
  Fe  Fe160  1  0.757120  0.926940  0.632748  1
  Fe  Fe161  1  0.098222  0.607698  0.615179  1
  Fe  Fe162  1  0.257120  0.926940  0.632748  1
  Fe  Fe163  1  0.439019  0.427004  0.632780  1
  Fe  Fe164  1  0.939019  0.427004  0.632780  1
  Fe  Fe165  1  0.861172  0.767346  0.623871  1
  Fe  Fe166  1  0.278574  0.107766  0.615179  1
  Fe  Fe167  1  0.361172  0.767346  0.623871  1
  Fe  Fe168  1  0.778574  0.107766  0.615179  1
  Fe  Fe169  1  0.912666  0.246727  0.650488  1
  Fe  Fe170  1  0.412666  0.246727  0.650488  1
  Fe  Fe171  1  0.337041  0.586463  0.641605  1
  Fe  Fe172  1  0.494463  0.905855  0.659146  1
  Fe  Fe173  1  0.837041  0.586463  0.641605  1
  Fe  Fe174  1  0.994463  0.905855  0.659146  1
  Fe  Fe175  1  0.180412  0.405906  0.659145  1
  Fe  Fe176  1  0.680412  0.405906  0.659145  1
  Fe  Fe177  1  0.602911  0.746734  0.650479  1
  Fe  Fe178  1  0.018238  0.086522  0.641620  1
  Fe  Fe179  1  0.102911  0.746734  0.650479  1
  Fe  Fe180  1  0.518238  0.086522  0.641620  1
  Fe  Fe181  1  0.648605  0.225988  0.675946  1
  Fe  Fe182  1  0.148605  0.225988  0.675946  1
  Fe  Fe183  1  0.074022  0.565432  0.667675  1
  Fe  Fe184  1  0.233327  0.887483  0.685768  1
  Fe  Fe185  1  0.574022  0.565432  0.667675  1
  Fe  Fe186  1  0.733327  0.887483  0.685768  1
  Fe  Fe187  1  0.923055  0.387498  0.685840  1
  Fe  Fe188  1  0.423055  0.387498  0.685840  1
  Fe  Fe189  1  0.345951  0.725873  0.675945  1
  Fe  Fe190  1  0.759960  0.065447  0.667634  1
  Fe  Fe191  1  0.845951  0.725873  0.675945  1
  Fe  Fe192  1  0.259960  0.065447  0.667634  1
  Fe  Fe193  1  0.380836  0.202777  0.704316  1
  Fe  Fe194  1  0.880836  0.202777  0.704316  1
  Fe  Fe195  1  0.809555  0.546386  0.695620  1
  Fe  Fe196  1  0.969236  0.857547  0.713109  1
  Fe  Fe197  1  0.309555  0.546386  0.695620  1
  Fe  Fe198  1  0.469236  0.857547  0.713109  1
  Fe  Fe199  1  0.656968  0.357506  0.713112  1
  Fe  Fe200  1  0.156968  0.357506  0.713112  1
  Fe  Fe201  1  0.090336  0.703097  0.704321  1
  Fe  Fe202  1  0.505164  0.046579  0.695654  1
  Fe  Fe203  1  0.590336  0.703097  0.704321  1
  Fe  Fe204  1  1.005164  0.046579  0.695654  1
