# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87939825
_cell_length_b   13.30319082
_cell_length_c   46.99784139
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.33274911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe252
_cell_volume   6481.21391631
_cell_formula_units_Z   252
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  0.879525  0.500401  0.280859  1
  Fe  Fe2  1  0.212858  0.167068  0.280859  1
  Fe  Fe3  1  0.095783  0.477542  0.300096  1
  Fe  Fe4  1  0.483726  0.485081  0.291065  1
  Fe  Fe5  1  0.817059  0.151748  0.291065  1
  Fe  Fe6  1  0.150393  0.818415  0.291065  1
  Fe  Fe7  1  0.546192  0.833735  0.280859  1
  Fe  Fe8  1  0.429116  0.144209  0.300096  1
  Fe  Fe9  1  0.762450  0.810876  0.300096  1
  Fe  Fe10  1  0.957115  0.661502  0.286788  1
  Fe  Fe11  1  0.290449  0.328169  0.286788  1
  Fe  Fe12  1  0.182642  0.634221  0.305737  1
  Fe  Fe13  1  0.571643  0.645954  0.295051  1
  Fe  Fe14  1  0.904977  0.312621  0.295051  1
  Fe  Fe15  1  0.238310  0.979287  0.295051  1
  Fe  Fe16  1  0.623782  0.994836  0.286788  1
  Fe  Fe17  1  0.515976  0.300887  0.305737  1
  Fe  Fe18  1  0.849309  0.967554  0.305737  1
  Fe  Fe19  1  0.702067  0.466202  0.310047  1
  Fe  Fe20  1  0.035400  0.132869  0.310047  1
  Fe  Fe21  1  0.917589  0.452207  0.331942  1
  Fe  Fe22  1  0.313820  0.457026  0.322493  1
  Fe  Fe23  1  0.647153  0.123693  0.322493  1
  Fe  Fe24  1  0.980487  0.790359  0.322493  1
  Fe  Fe25  1  0.368734  0.799536  0.310047  1
  Fe  Fe26  1  0.250923  0.118874  0.331942  1
  Fe  Fe27  1  0.584256  0.785540  0.331942  1
  Fe  Fe28  1  0.781196  0.632671  0.317311  1
  Fe  Fe29  1  0.114529  0.299338  0.317311  1
  Fe  Fe30  1  0.999525  0.609321  0.337467  1
  Fe  Fe31  1  0.392401  0.621649  0.327327  1
  Fe  Fe32  1  0.725735  0.288316  0.327327  1
  Fe  Fe33  1  0.059068  0.954983  0.327327  1
  Fe  Fe34  1  0.447863  0.966004  0.317311  1
  Fe  Fe35  1  0.332859  0.275988  0.337467  1
  Fe  Fe36  1  0.666192  0.942654  0.337467  1
  Fe  Fe37  1  0.528435  0.441586  0.342838  1
  Fe  Fe38  1  0.861768  0.108252  0.342838  1
  Fe  Fe39  1  0.746067  0.422972  0.362998  1
  Fe  Fe40  1  0.138784  0.431329  0.352441  1
  Fe  Fe41  1  0.472118  0.097996  0.352441  1
  Fe  Fe42  1  0.805451  0.764662  0.352441  1
  Fe  Fe43  1  0.195101  0.774919  0.342838  1
  Fe  Fe44  1  0.079400  0.089639  0.362998  1
  Fe  Fe45  1  0.412733  0.756306  0.362998  1
  Fe  Fe46  1  0.606494  0.601904  0.347600  1
  Fe  Fe47  1  0.939827  0.268571  0.347600  1
  Fe  Fe48  1  0.821277  0.584160  0.369508  1
  Fe  Fe49  1  0.213607  0.593249  0.358593  1
  Fe  Fe50  1  0.546941  0.259916  0.358593  1
  Fe  Fe51  1  0.880274  0.926582  0.358593  1
  Fe  Fe52  1  0.273161  0.935238  0.347600  1
  Fe  Fe53  1  0.154610  0.250827  0.369508  1
  Fe  Fe54  1  0.487943  0.917493  0.369508  1
  Fe  Fe55  1  0.354348  0.412875  0.374162  1
  Fe  Fe56  1  0.687681  0.079542  0.374162  1
  Fe  Fe57  1  0.571591  0.394798  0.394574  1
  Fe  Fe58  1  0.963350  0.403860  0.383688  1
  Fe  Fe59  1  0.296684  0.070527  0.383688  1
  Fe  Fe60  1  0.630017  0.737194  0.383688  1
  Fe  Fe61  1  0.021015  0.746209  0.374162  1
  Fe  Fe62  1  0.904924  0.061465  0.394574  1
  Fe  Fe63  1  0.238257  0.728132  0.394574  1
  Fe  Fe64  1  0.429100  0.575075  0.379721  1
  Fe  Fe65  1  0.762434  0.241741  0.379721  1
  Fe  Fe66  1  0.645361  0.556097  0.400458  1
  Fe  Fe67  1  0.037834  0.564612  0.390147  1
  Fe  Fe68  1  0.371168  0.231279  0.390147  1
  Fe  Fe69  1  0.704501  0.897946  0.390147  1
  Fe  Fe70  1  0.095767  0.908408  0.379721  1
  Fe  Fe71  1  0.978694  0.222764  0.400458  1
  Fe  Fe72  1  0.312027  0.889430  0.400458  1
  Fe  Fe73  1  0.179651  0.385504  0.404962  1
  Fe  Fe74  1  0.512984  0.052170  0.404962  1
  Fe  Fe75  1  0.396555  0.366854  0.425863  1
  Fe  Fe76  1  0.788285  0.376660  0.415228  1
  Fe  Fe77  1  0.121618  0.043327  0.415228  1
  Fe  Fe78  1  0.454952  0.709993  0.415228  1
  Fe  Fe79  1  0.846318  0.718837  0.404962  1
  Fe  Fe80  1  0.729889  0.033520  0.425863  1
  Fe  Fe81  1  0.063222  0.700187  0.425863  1
  Fe  Fe82  1  0.253718  0.546824  0.411152  1
  Fe  Fe83  1  0.587052  0.213490  0.411152  1
  Fe  Fe84  1  0.470459  0.528169  0.431973  1
  Fe  Fe85  1  0.862420  0.537025  0.421552  1
  Fe  Fe86  1  0.195753  0.203692  0.421552  1
  Fe  Fe87  1  0.529087  0.870358  0.421552  1
  Fe  Fe88  1  0.920385  0.880157  0.411152  1
  Fe  Fe89  1  0.803792  0.194835  0.431973  1
  Fe  Fe90  1  0.137125  0.861502  0.431973  1
  Fe  Fe91  1  0.005139  0.357547  0.435962  1
  Fe  Fe92  1  0.338472  0.024213  0.435962  1
  Fe  Fe93  1  0.221759  0.339011  0.456987  1
  Fe  Fe94  1  0.613559  0.348486  0.446541  1
  Fe  Fe95  1  0.946893  0.015152  0.446541  1
  Fe  Fe96  1  0.280226  0.681819  0.446541  1
  Fe  Fe97  1  0.671806  0.690880  0.435962  1
  Fe  Fe98  1  0.555092  0.005678  0.456987  1
  Fe  Fe99  1  0.888426  0.672344  0.456987  1
  Fe  Fe100  1  0.078857  0.518613  0.442488  1
  Fe  Fe101  1  0.412190  0.185280  0.442488  1
  Fe  Fe102  1  0.295613  0.500132  0.463327  1
  Fe  Fe103  1  0.687225  0.509500  0.452816  1
  Fe  Fe104  1  0.020558  0.176166  0.452816  1
  Fe  Fe105  1  0.353892  0.842833  0.452816  1
  Fe  Fe106  1  0.745523  0.851946  0.442488  1
  Fe  Fe107  1  0.628947  0.166799  0.463327  1
  Fe  Fe108  1  0.962280  0.833465  0.463327  1
  Fe  Fe109  1  0.830363  0.329947  0.467314  1
  Fe  Fe110  1  0.163696  0.996613  0.467314  1
  Fe  Fe111  1  0.047168  0.311182  0.488176  1
  Fe  Fe112  1  0.438770  0.320502  0.477807  1
  Fe  Fe113  1  0.772103  0.987169  0.477807  1
  Fe  Fe114  1  0.105437  0.653835  0.477807  1
  Fe  Fe115  1  0.497030  0.663280  0.467314  1
  Fe  Fe116  1  0.380502  0.977848  0.488176  1
  Fe  Fe117  1  0.713835  0.644515  0.488176  1
  Fe  Fe118  1  0.904121  0.490621  0.473736  1
  Fe  Fe119  1  0.237455  0.157288  0.473736  1
  Fe  Fe120  1  0.120890  0.472114  0.494611  1
  Fe  Fe121  1  0.512537  0.481590  0.484140  1
  Fe  Fe122  1  0.845870  0.148256  0.484140  1
  Fe  Fe123  1  0.179204  0.814923  0.484140  1
  Fe  Fe124  1  0.570788  0.823954  0.473736  1
  Fe  Fe125  1  0.454223  0.138781  0.494611  1
  Fe  Fe126  1  0.787556  0.805448  0.494611  1
  Fe  Fe127  1  0.655680  0.301993  0.498587  1
  Fe  Fe128  1  0.989014  0.968660  0.498587  1
  Fe  Fe129  1  0.872449  0.283487  0.519462  1
  Fe  Fe130  1  0.264033  0.292518  0.509058  1
  Fe  Fe131  1  0.597366  0.959184  0.509058  1
  Fe  Fe132  1  0.930700  0.625851  0.509058  1
  Fe  Fe133  1  0.322347  0.635327  0.498587  1
  Fe  Fe134  1  0.205782  0.950153  0.519462  1
  Fe  Fe135  1  0.539115  0.616820  0.519462  1
  Fe  Fe136  1  0.729401  0.462926  0.505022  1
  Fe  Fe137  1  0.062735  0.129592  0.505022  1
  Fe  Fe138  1  0.946207  0.444161  0.525884  1
  Fe  Fe139  1  0.337800  0.453606  0.515391  1
  Fe  Fe140  1  0.671133  0.120272  0.515391  1
  Fe  Fe141  1  0.004466  0.786939  0.515391  1
  Fe  Fe142  1  0.396068  0.796259  0.505022  1
  Fe  Fe143  1  0.279540  0.110828  0.525884  1
  Fe  Fe144  1  0.612874  0.777494  0.525884  1
  Fe  Fe145  1  0.480957  0.273975  0.529871  1
  Fe  Fe146  1  0.814290  0.940642  0.529871  1
  Fe  Fe147  1  0.697713  0.255495  0.550710  1
  Fe  Fe148  1  0.089345  0.264608  0.540382  1
  Fe  Fe149  1  0.422678  0.931274  0.540382  1
  Fe  Fe150  1  0.756012  0.597941  0.540382  1
  Fe  Fe151  1  0.147623  0.607309  0.529871  1
  Fe  Fe152  1  0.031047  0.922161  0.550710  1
  Fe  Fe153  1  0.364380  0.588828  0.550710  1
  Fe  Fe154  1  0.554811  0.435097  0.536211  1
  Fe  Fe155  1  0.888144  0.101763  0.536211  1
  Fe  Fe156  1  0.771431  0.416561  0.557236  1
  Fe  Fe157  1  0.163011  0.425622  0.546657  1
  Fe  Fe158  1  0.496344  0.092288  0.546657  1
  Fe  Fe159  1  0.829677  0.758955  0.546657  1
  Fe  Fe160  1  0.221477  0.768430  0.536211  1
  Fe  Fe161  1  0.104764  0.083227  0.557236  1
  Fe  Fe162  1  0.438098  0.749894  0.557236  1
  Fe  Fe163  1  0.306111  0.245939  0.561225  1
  Fe  Fe164  1  0.639445  0.912605  0.561225  1
  Fe  Fe165  1  0.522852  0.227284  0.582046  1
  Fe  Fe166  1  0.914150  0.237083  0.571646  1
  Fe  Fe167  1  0.247483  0.903749  0.571646  1
  Fe  Fe168  1  0.580816  0.570416  0.571646  1
  Fe  Fe169  1  0.972778  0.579272  0.561225  1
  Fe  Fe170  1  0.856185  0.893951  0.582046  1
  Fe  Fe171  1  0.189518  0.560617  0.582046  1
  Fe  Fe172  1  0.380014  0.407254  0.567335  1
  Fe  Fe173  1  0.713348  0.073921  0.567335  1
  Fe  Fe174  1  0.596919  0.388604  0.588236  1
  Fe  Fe175  1  0.988285  0.397448  0.577970  1
  Fe  Fe176  1  0.321618  0.064114  0.577970  1
  Fe  Fe177  1  0.654951  0.730781  0.577970  1
  Fe  Fe178  1  0.046681  0.740587  0.567335  1
  Fe  Fe179  1  0.930252  0.055271  0.588236  1
  Fe  Fe180  1  0.263586  0.721937  0.588236  1
  Fe  Fe181  1  0.131209  0.218010  0.592740  1
  Fe  Fe182  1  0.464542  0.884677  0.592740  1
  Fe  Fe183  1  0.347470  0.199033  0.613477  1
  Fe  Fe184  1  0.738736  0.209495  0.603051  1
  Fe  Fe185  1  0.072069  0.876162  0.603051  1
  Fe  Fe186  1  0.405402  0.542828  0.603051  1
  Fe  Fe187  1  0.797876  0.551344  0.592740  1
  Fe  Fe188  1  0.680803  0.865699  0.613477  1
  Fe  Fe189  1  0.014136  0.532366  0.613477  1
  Fe  Fe190  1  0.204979  0.379309  0.598624  1
  Fe  Fe191  1  0.538312  0.045976  0.598624  1
  Fe  Fe192  1  0.422222  0.361232  0.619036  1
  Fe  Fe193  1  0.813220  0.370247  0.609510  1
  Fe  Fe194  1  0.146553  0.036914  0.609510  1
  Fe  Fe195  1  0.479886  0.703580  0.609510  1
  Fe  Fe196  1  0.871646  0.712642  0.598624  1
  Fe  Fe197  1  0.755555  0.027899  0.619036  1
  Fe  Fe198  1  0.088889  0.694566  0.619036  1
  Fe  Fe199  1  0.955293  0.189948  0.623690  1
  Fe  Fe200  1  0.288627  0.856614  0.623690  1
  Fe  Fe201  1  0.170076  0.172203  0.645598  1
  Fe  Fe202  1  0.562962  0.180859  0.634605  1
  Fe  Fe203  1  0.896296  0.847525  0.634605  1
  Fe  Fe204  1  0.229629  0.514192  0.634605  1
  Fe  Fe205  1  0.621960  0.523281  0.623690  1
  Fe  Fe206  1  0.503409  0.838870  0.645598  1
  Fe  Fe207  1  0.836743  0.505536  0.645598  1
  Fe  Fe208  1  0.030503  0.351135  0.630200  1
  Fe  Fe209  1  0.363836  0.017802  0.630200  1
  Fe  Fe210  1  0.248135  0.332522  0.650360  1
  Fe  Fe211  1  0.637786  0.342778  0.640757  1
  Fe  Fe212  1  0.971119  0.009445  0.640757  1
  Fe  Fe213  1  0.304452  0.676112  0.640757  1
  Fe  Fe214  1  0.697170  0.684469  0.630200  1
  Fe  Fe215  1  0.581469  0.999188  0.650360  1
  Fe  Fe216  1  0.914802  0.665855  0.650360  1
  Fe  Fe217  1  0.777045  0.164786  0.655731  1
  Fe  Fe218  1  0.110378  0.831453  0.655731  1
  Fe  Fe219  1  0.995374  0.141436  0.675887  1
  Fe  Fe220  1  0.384169  0.152458  0.665871  1
  Fe  Fe221  1  0.717502  0.819125  0.665871  1
  Fe  Fe222  1  0.050835  0.485792  0.665871  1
  Fe  Fe223  1  0.443711  0.498120  0.655731  1
  Fe  Fe224  1  0.328707  0.808103  0.675887  1
  Fe  Fe225  1  0.662041  0.474770  0.675887  1
  Fe  Fe226  1  0.858980  0.321901  0.661256  1
  Fe  Fe227  1  0.192314  0.988567  0.661256  1
  Fe  Fe228  1  0.074503  0.307905  0.683151  1
  Fe  Fe229  1  0.462750  0.317081  0.670705  1
  Fe  Fe230  1  0.796083  0.983748  0.670705  1
  Fe  Fe231  1  0.129416  0.650415  0.670705  1
  Fe  Fe232  1  0.525647  0.655234  0.661256  1
  Fe  Fe233  1  0.407836  0.974572  0.683151  1
  Fe  Fe234  1  0.741170  0.641239  0.683151  1
  Fe  Fe235  1  0.593928  0.139887  0.687461  1
  Fe  Fe236  1  0.927261  0.806554  0.687461  1
  Fe  Fe237  1  0.819455  0.112605  0.706410  1
  Fe  Fe238  1  0.204927  0.128153  0.698147  1
  Fe  Fe239  1  0.538260  0.794820  0.698147  1
  Fe  Fe240  1  0.871593  0.461487  0.698147  1
  Fe  Fe241  1  0.260594  0.473220  0.687461  1
  Fe  Fe242  1  0.152788  0.779272  0.706410  1
  Fe  Fe243  1  0.486121  0.445938  0.706410  1
  Fe  Fe244  1  0.680787  0.296565  0.693102  1
  Fe  Fe245  1  0.014120  0.963232  0.693102  1
  Fe  Fe246  1  0.897045  0.273706  0.712339  1
  Fe  Fe247  1  0.292844  0.289026  0.702133  1
  Fe  Fe248  1  0.626177  0.955693  0.702133  1
  Fe  Fe249  1  0.959511  0.622359  0.702133  1
  Fe  Fe250  1  0.347454  0.629899  0.693102  1
  Fe  Fe251  1  0.230378  0.940373  0.712339  1
  Fe  Fe252  1  0.563712  0.607039  0.712339  1
