# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.78979862
_cell_length_b   10.99551925
_cell_length_c   46.31439770
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   125.86306837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5278.43669779
_cell_formula_units_Z   216
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  0.974861  0.907326  0.298356  1
  Fe  Fe2  1  0.641528  0.907326  0.298356  1
  Fe  Fe3  1  0.582908  0.442882  0.286281  1
  Fe  Fe4  1  0.308194  0.907326  0.298356  1
  Fe  Fe5  1  0.249575  0.442882  0.286281  1
  Fe  Fe6  1  0.916242  0.442882  0.286281  1
  Fe  Fe7  1  0.397308  0.174840  0.292189  1
  Fe  Fe8  1  0.063975  0.174840  0.292189  1
  Fe  Fe9  1  0.008526  0.714517  0.280429  1
  Fe  Fe10  1  0.730641  0.174840  0.292189  1
  Fe  Fe11  1  0.675193  0.714517  0.280429  1
  Fe  Fe12  1  0.341860  0.714517  0.280429  1
  Fe  Fe13  1  0.784664  0.851175  0.324536  1
  Fe  Fe14  1  0.451331  0.851175  0.324536  1
  Fe  Fe15  1  0.384808  0.379602  0.311427  1
  Fe  Fe16  1  0.117998  0.851175  0.324536  1
  Fe  Fe17  1  0.051475  0.379602  0.311427  1
  Fe  Fe18  1  0.718142  0.379602  0.311427  1
  Fe  Fe19  1  0.200641  0.113365  0.317217  1
  Fe  Fe20  1  0.867307  0.113365  0.317217  1
  Fe  Fe21  1  0.804678  0.641795  0.305434  1
  Fe  Fe22  1  0.533974  0.113365  0.317217  1
  Fe  Fe23  1  0.471345  0.641795  0.305434  1
  Fe  Fe24  1  0.138011  0.641795  0.305434  1
  Fe  Fe25  1  0.589872  0.791161  0.348336  1
  Fe  Fe26  1  0.256539  0.791161  0.348336  1
  Fe  Fe27  1  0.189358  0.321723  0.336282  1
  Fe  Fe28  1  0.923205  0.791161  0.348336  1
  Fe  Fe29  1  0.856025  0.321723  0.336282  1
  Fe  Fe30  1  0.522691  0.321723  0.336282  1
  Fe  Fe31  1  0.005884  0.056783  0.342453  1
  Fe  Fe32  1  0.672551  0.056783  0.342453  1
  Fe  Fe33  1  0.607911  0.587077  0.330326  1
  Fe  Fe34  1  0.339218  0.056783  0.342453  1
  Fe  Fe35  1  0.274578  0.587077  0.330326  1
  Fe  Fe36  1  0.941245  0.587077  0.330326  1
  Fe  Fe37  1  0.395653  0.732935  0.373012  1
  Fe  Fe38  1  0.062319  0.732935  0.373012  1
  Fe  Fe39  1  0.993228  0.261608  0.360450  1
  Fe  Fe40  1  0.728986  0.732935  0.373012  1
  Fe  Fe41  1  0.659894  0.261608  0.360450  1
  Fe  Fe42  1  0.326561  0.261608  0.360450  1
  Fe  Fe43  1  0.808100  0.997783  0.366810  1
  Fe  Fe44  1  0.474767  0.997783  0.366810  1
  Fe  Fe45  1  0.408417  0.526438  0.354567  1
  Fe  Fe46  1  0.141433  0.997783  0.366810  1
  Fe  Fe47  1  0.075083  0.526438  0.354567  1
  Fe  Fe48  1  0.741750  0.526438  0.354567  1
  Fe  Fe49  1  0.200233  0.674513  0.397200  1
  Fe  Fe50  1  0.866899  0.674513  0.397200  1
  Fe  Fe51  1  0.798256  0.204031  0.385034  1
  Fe  Fe52  1  0.533566  0.674513  0.397200  1
  Fe  Fe53  1  0.464922  0.204031  0.385034  1
  Fe  Fe54  1  0.131589  0.204031  0.385034  1
  Fe  Fe55  1  0.611889  0.939088  0.391124  1
  Fe  Fe56  1  0.278556  0.939088  0.391124  1
  Fe  Fe57  1  0.211109  0.468295  0.378977  1
  Fe  Fe58  1  0.945223  0.939088  0.391124  1
  Fe  Fe59  1  0.877776  0.468295  0.378977  1
  Fe  Fe60  1  0.544442  0.468295  0.378977  1
  Fe  Fe61  1  0.004483  0.616027  0.421573  1
  Fe  Fe62  1  0.671150  0.616027  0.421573  1
  Fe  Fe63  1  0.602494  0.145443  0.409328  1
  Fe  Fe64  1  0.337817  0.616027  0.421573  1
  Fe  Fe65  1  0.269161  0.145443  0.409328  1
  Fe  Fe66  1  0.935828  0.145443  0.409328  1
  Fe  Fe67  1  0.415928  0.880784  0.415516  1
  Fe  Fe68  1  0.082595  0.880784  0.415516  1
  Fe  Fe69  1  0.014590  0.409763  0.403259  1
  Fe  Fe70  1  0.749261  0.880784  0.415516  1
  Fe  Fe71  1  0.681256  0.409763  0.403259  1
  Fe  Fe72  1  0.347923  0.409763  0.403259  1
  Fe  Fe73  1  0.808618  0.557663  0.445857  1
  Fe  Fe74  1  0.475284  0.557663  0.445857  1
  Fe  Fe75  1  0.406579  0.086957  0.433671  1
  Fe  Fe76  1  0.141951  0.557663  0.445857  1
  Fe  Fe77  1  0.073246  0.086957  0.433671  1
  Fe  Fe78  1  0.739912  0.086957  0.433671  1
  Fe  Fe79  1  0.219939  0.822250  0.439805  1
  Fe  Fe80  1  0.886606  0.822250  0.439805  1
  Fe  Fe81  1  0.818372  0.351516  0.427652  1
  Fe  Fe82  1  0.553272  0.822250  0.439805  1
  Fe  Fe83  1  0.485039  0.351516  0.427652  1
  Fe  Fe84  1  0.151705  0.351516  0.427652  1
  Fe  Fe85  1  0.612727  0.499298  0.470198  1
  Fe  Fe86  1  0.279394  0.499298  0.470198  1
  Fe  Fe87  1  0.210729  0.028584  0.458006  1
  Fe  Fe88  1  0.946060  0.499298  0.470198  1
  Fe  Fe89  1  0.877395  0.028584  0.458006  1
  Fe  Fe90  1  0.544062  0.028584  0.458006  1
  Fe  Fe91  1  0.024036  0.763851  0.464143  1
  Fe  Fe92  1  0.690702  0.763851  0.464143  1
  Fe  Fe93  1  0.622231  0.293078  0.451951  1
  Fe  Fe94  1  0.357369  0.763851  0.464143  1
  Fe  Fe95  1  0.288898  0.293078  0.451951  1
  Fe  Fe96  1  0.955565  0.293078  0.451951  1
  Fe  Fe97  1  0.416771  0.440876  0.494502  1
  Fe  Fe98  1  0.083437  0.440876  0.494502  1
  Fe  Fe99  1  0.014789  0.970116  0.482318  1
  Fe  Fe100  1  0.750104  0.440876  0.494502  1
  Fe  Fe101  1  0.681455  0.970116  0.482318  1
  Fe  Fe102  1  0.348122  0.970116  0.482318  1
  Fe  Fe103  1  0.828119  0.705425  0.488454  1
  Fe  Fe104  1  0.494786  0.705425  0.488454  1
  Fe  Fe105  1  0.426213  0.234667  0.476280  1
  Fe  Fe106  1  0.161452  0.705425  0.488454  1
  Fe  Fe107  1  0.092880  0.234667  0.476280  1
  Fe  Fe108  1  0.759547  0.234667  0.476280  1
  Fe  Fe109  1  0.220787  0.382482  0.518823  1
  Fe  Fe110  1  0.887454  0.382482  0.518823  1
  Fe  Fe111  1  0.818881  0.911724  0.506650  1
  Fe  Fe112  1  0.554120  0.382482  0.518823  1
  Fe  Fe113  1  0.485548  0.911724  0.506650  1
  Fe  Fe114  1  0.152215  0.911724  0.506650  1
  Fe  Fe115  1  0.632212  0.647033  0.512786  1
  Fe  Fe116  1  0.298878  0.647033  0.512786  1
  Fe  Fe117  1  0.230230  0.176273  0.500602  1
  Fe  Fe118  1  0.965545  0.647033  0.512786  1
  Fe  Fe119  1  0.896896  0.176273  0.500602  1
  Fe  Fe120  1  0.563563  0.176273  0.500602  1
  Fe  Fe121  1  0.024769  0.324071  0.543152  1
  Fe  Fe122  1  0.691435  0.324071  0.543152  1
  Fe  Fe123  1  0.622964  0.853298  0.530960  1
  Fe  Fe124  1  0.358102  0.324071  0.543152  1
  Fe  Fe125  1  0.289631  0.853298  0.530960  1
  Fe  Fe126  1  0.956298  0.853298  0.530960  1
  Fe  Fe127  1  0.436271  0.588565  0.537097  1
  Fe  Fe128  1  0.102938  0.588565  0.537097  1
  Fe  Fe129  1  0.034273  0.117851  0.524905  1
  Fe  Fe130  1  0.769605  0.588565  0.537097  1
  Fe  Fe131  1  0.700940  0.117851  0.524905  1
  Fe  Fe132  1  0.367606  0.117851  0.524905  1
  Fe  Fe133  1  0.828628  0.265633  0.567451  1
  Fe  Fe134  1  0.495295  0.265633  0.567451  1
  Fe  Fe135  1  0.427061  0.794899  0.555298  1
  Fe  Fe136  1  0.161962  0.265633  0.567451  1
  Fe  Fe137  1  0.093728  0.794899  0.555298  1
  Fe  Fe138  1  0.760394  0.794899  0.555298  1
  Fe  Fe139  1  0.240421  0.530192  0.561432  1
  Fe  Fe140  1  0.907088  0.530192  0.561432  1
  Fe  Fe141  1  0.838383  0.059486  0.549246  1
  Fe  Fe142  1  0.573755  0.530192  0.561432  1
  Fe  Fe143  1  0.505049  0.059486  0.549246  1
  Fe  Fe144  1  0.171716  0.059486  0.549246  1
  Fe  Fe145  1  0.632411  0.207386  0.591845  1
  Fe  Fe146  1  0.299077  0.207386  0.591845  1
  Fe  Fe147  1  0.231072  0.736365  0.579588  1
  Fe  Fe148  1  0.965744  0.207386  0.591845  1
  Fe  Fe149  1  0.897739  0.736365  0.579588  1
  Fe  Fe150  1  0.564405  0.736365  0.579588  1
  Fe  Fe151  1  0.044506  0.471706  0.585775  1
  Fe  Fe152  1  0.711173  0.471706  0.585775  1
  Fe  Fe153  1  0.642517  0.001122  0.573530  1
  Fe  Fe154  1  0.377839  0.471706  0.585775  1
  Fe  Fe155  1  0.309183  0.001122  0.573530  1
  Fe  Fe156  1  0.975850  0.001122  0.573530  1
  Fe  Fe157  1  0.435891  0.148854  0.616127  1
  Fe  Fe158  1  0.102558  0.148854  0.616127  1
  Fe  Fe159  1  0.035111  0.678061  0.603979  1
  Fe  Fe160  1  0.769225  0.148854  0.616127  1
  Fe  Fe161  1  0.701777  0.678061  0.603979  1
  Fe  Fe162  1  0.368444  0.678061  0.603979  1
  Fe  Fe163  1  0.848745  0.413118  0.610069  1
  Fe  Fe164  1  0.515411  0.413118  0.610069  1
  Fe  Fe165  1  0.446768  0.942636  0.597904  1
  Fe  Fe166  1  0.182078  0.413118  0.610069  1
  Fe  Fe167  1  0.113434  0.942636  0.597904  1
  Fe  Fe168  1  0.780101  0.942636  0.597904  1
  Fe  Fe169  1  0.238583  0.090711  0.640537  1
  Fe  Fe170  1  0.905250  0.090711  0.640537  1
  Fe  Fe171  1  0.838900  0.619366  0.628293  1
  Fe  Fe172  1  0.571917  0.090711  0.640537  1
  Fe  Fe173  1  0.505567  0.619366  0.628293  1
  Fe  Fe174  1  0.172234  0.619366  0.628293  1
  Fe  Fe175  1  0.653772  0.355541  0.634654  1
  Fe  Fe176  1  0.320439  0.355541  0.634654  1
  Fe  Fe177  1  0.251347  0.884214  0.622091  1
  Fe  Fe178  1  0.987106  0.355541  0.634654  1
  Fe  Fe179  1  0.918014  0.884214  0.622091  1
  Fe  Fe180  1  0.584681  0.884214  0.622091  1
  Fe  Fe181  1  0.039089  0.030072  0.664778  1
  Fe  Fe182  1  0.705755  0.030072  0.664778  1
  Fe  Fe183  1  0.641116  0.560366  0.652650  1
  Fe  Fe184  1  0.372422  0.030072  0.664778  1
  Fe  Fe185  1  0.307782  0.560366  0.652650  1
  Fe  Fe186  1  0.974449  0.560366  0.652650  1
  Fe  Fe187  1  0.457642  0.295426  0.658822  1
  Fe  Fe188  1  0.124309  0.295426  0.658822  1
  Fe  Fe189  1  0.057128  0.825988  0.646768  1
  Fe  Fe190  1  0.790976  0.295426  0.658822  1
  Fe  Fe191  1  0.723795  0.825988  0.646768  1
  Fe  Fe192  1  0.390462  0.825988  0.646768  1
  Fe  Fe193  1  0.842322  0.975354  0.689670  1
  Fe  Fe194  1  0.508989  0.975354  0.689670  1
  Fe  Fe195  1  0.446359  0.503784  0.677887  1
  Fe  Fe196  1  0.175655  0.975354  0.689670  1
  Fe  Fe197  1  0.113026  0.503784  0.677887  1
  Fe  Fe198  1  0.779693  0.503784  0.677887  1
  Fe  Fe199  1  0.262192  0.237547  0.683677  1
  Fe  Fe200  1  0.928858  0.237547  0.683677  1
  Fe  Fe201  1  0.862336  0.765974  0.670568  1
  Fe  Fe202  1  0.595525  0.237547  0.683677  1
  Fe  Fe203  1  0.529002  0.765974  0.670568  1
  Fe  Fe204  1  0.195669  0.765974  0.670568  1
  Fe  Fe205  1  0.638474  0.902632  0.714674  1
  Fe  Fe206  1  0.305140  0.902632  0.714674  1
  Fe  Fe207  1  0.249692  0.442309  0.702915  1
  Fe  Fe208  1  0.971807  0.902632  0.714674  1
  Fe  Fe209  1  0.916359  0.442309  0.702915  1
  Fe  Fe210  1  0.583025  0.442309  0.702915  1
  Fe  Fe211  1  0.064092  0.174266  0.708822  1
  Fe  Fe212  1  0.730758  0.174266  0.708822  1
  Fe  Fe213  1  0.672139  0.709823  0.696748  1
  Fe  Fe214  1  0.397425  0.174266  0.708822  1
  Fe  Fe215  1  0.338806  0.709823  0.696748  1
  Fe  Fe216  1  0.005472  0.709823  0.696748  1
