# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.67540935
_cell_length_b   13.52250864
_cell_length_c   47.42633331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.16924042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8747.14516453
_cell_formula_units_Z   324
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  0.339888  0.802358  0.323550  1
  Fe  Fe2  1  0.331897  0.507206  0.292989  1
  Fe  Fe3  1  0.503518  0.491277  0.308112  1
  Fe  Fe4  1  0.673221  0.469025  0.323550  1
  Fe  Fe5  1  0.336852  0.157944  0.308112  1
  Fe  Fe6  1  0.506554  0.135691  0.323550  1
  Fe  Fe7  1  0.498564  0.840540  0.292989  1
  Fe  Fe8  1  0.670185  0.824610  0.308112  1
  Fe  Fe9  1  0.839888  0.802358  0.323550  1
  Fe  Fe10  1  0.831897  0.507206  0.292989  1
  Fe  Fe11  1  1.003518  0.491277  0.308112  1
  Fe  Fe12  1  0.173221  0.469025  0.323550  1
  Fe  Fe13  1  0.665231  0.173873  0.292989  1
  Fe  Fe14  1  0.836852  0.157944  0.308112  1
  Fe  Fe15  1  0.006554  0.135691  0.323550  1
  Fe  Fe16  1  0.998564  0.840540  0.292989  1
  Fe  Fe17  1  0.170185  0.824610  0.308112  1
  Fe  Fe18  1  0.165231  0.173873  0.292989  1
  Fe  Fe19  1  0.415231  0.673873  0.292989  1
  Fe  Fe20  1  0.420185  0.324610  0.308112  1
  Fe  Fe21  1  0.589888  0.302358  0.323550  1
  Fe  Fe22  1  0.748564  0.340540  0.292989  1
  Fe  Fe23  1  0.423221  0.969025  0.323550  1
  Fe  Fe24  1  0.581897  0.007206  0.292989  1
  Fe  Fe25  1  0.586852  0.657944  0.308112  1
  Fe  Fe26  1  0.756554  0.635691  0.323550  1
  Fe  Fe27  1  0.915231  0.673873  0.292989  1
  Fe  Fe28  1  0.920185  0.324610  0.308112  1
  Fe  Fe29  1  0.089888  0.302358  0.323550  1
  Fe  Fe30  1  0.248564  0.340540  0.292989  1
  Fe  Fe31  1  0.753518  0.991277  0.308112  1
  Fe  Fe32  1  0.923221  0.969025  0.323550  1
  Fe  Fe33  1  0.081897  0.007206  0.292989  1
  Fe  Fe34  1  0.086852  0.657944  0.308112  1
  Fe  Fe35  1  0.256554  0.635691  0.323550  1
  Fe  Fe36  1  0.253518  0.991277  0.308112  1
  Fe  Fe37  1  0.342255  0.727844  0.371557  1
  Fe  Fe38  1  0.339312  0.441089  0.340402  1
  Fe  Fe39  1  0.507688  0.418246  0.355841  1
  Fe  Fe40  1  0.675588  0.394511  0.371557  1
  Fe  Fe41  1  0.341021  0.084912  0.355841  1
  Fe  Fe42  1  0.508922  0.061177  0.371557  1
  Fe  Fe43  1  0.505979  0.774422  0.340402  1
  Fe  Fe44  1  0.674354  0.751579  0.355841  1
  Fe  Fe45  1  0.842255  0.727844  0.371557  1
  Fe  Fe46  1  0.839312  0.441089  0.340402  1
  Fe  Fe47  1  0.007688  0.418246  0.355841  1
  Fe  Fe48  1  0.175588  0.394511  0.371557  1
  Fe  Fe49  1  0.672645  0.107755  0.340402  1
  Fe  Fe50  1  0.841021  0.084912  0.355841  1
  Fe  Fe51  1  0.008922  0.061177  0.371557  1
  Fe  Fe52  1  0.005979  0.774422  0.340402  1
  Fe  Fe53  1  0.174354  0.751579  0.355841  1
  Fe  Fe54  1  0.172645  0.107755  0.340402  1
  Fe  Fe55  1  0.422645  0.607755  0.340402  1
  Fe  Fe56  1  0.424354  0.251579  0.355841  1
  Fe  Fe57  1  0.592255  0.227844  0.371557  1
  Fe  Fe58  1  0.755979  0.274422  0.340402  1
  Fe  Fe59  1  0.425588  0.894511  0.371557  1
  Fe  Fe60  1  0.589312  0.941089  0.340402  1
  Fe  Fe61  1  0.591021  0.584912  0.355841  1
  Fe  Fe62  1  0.758922  0.561177  0.371557  1
  Fe  Fe63  1  0.922645  0.607755  0.340402  1
  Fe  Fe64  1  0.924354  0.251579  0.355841  1
  Fe  Fe65  1  0.092255  0.227844  0.371557  1
  Fe  Fe66  1  0.255979  0.274422  0.340402  1
  Fe  Fe67  1  0.757688  0.918246  0.355841  1
  Fe  Fe68  1  0.925588  0.894511  0.371557  1
  Fe  Fe69  1  0.089312  0.941089  0.340402  1
  Fe  Fe70  1  0.091021  0.584912  0.355841  1
  Fe  Fe71  1  0.258922  0.561177  0.371557  1
  Fe  Fe72  1  0.257688  0.918246  0.355841  1
  Fe  Fe73  1  0.345745  0.654839  0.419520  1
  Fe  Fe74  1  0.343131  0.369366  0.387931  1
  Fe  Fe75  1  0.511241  0.345483  0.403640  1
  Fe  Fe76  1  0.679078  0.321506  0.419520  1
  Fe  Fe77  1  0.344575  0.012150  0.403640  1
  Fe  Fe78  1  0.512412  0.988173  0.419520  1
  Fe  Fe79  1  0.509797  0.702699  0.387931  1
  Fe  Fe80  1  0.677908  0.678817  0.403640  1
  Fe  Fe81  1  0.845745  0.654839  0.419520  1
  Fe  Fe82  1  0.843131  0.369366  0.387931  1
  Fe  Fe83  1  0.011241  0.345483  0.403640  1
  Fe  Fe84  1  0.179078  0.321506  0.419520  1
  Fe  Fe85  1  0.676464  0.036033  0.387931  1
  Fe  Fe86  1  0.844575  0.012150  0.403640  1
  Fe  Fe87  1  0.012412  0.988173  0.419520  1
  Fe  Fe88  1  0.009797  0.702699  0.387931  1
  Fe  Fe89  1  0.177908  0.678817  0.403640  1
  Fe  Fe90  1  0.176464  0.036033  0.387931  1
  Fe  Fe91  1  0.426464  0.536033  0.387931  1
  Fe  Fe92  1  0.427908  0.178817  0.403640  1
  Fe  Fe93  1  0.595745  0.154839  0.419520  1
  Fe  Fe94  1  0.759797  0.202699  0.387931  1
  Fe  Fe95  1  0.429078  0.821506  0.419520  1
  Fe  Fe96  1  0.593131  0.869366  0.387931  1
  Fe  Fe97  1  0.594575  0.512150  0.403640  1
  Fe  Fe98  1  0.762412  0.488173  0.419520  1
  Fe  Fe99  1  0.926464  0.536033  0.387931  1
  Fe  Fe100  1  0.927908  0.178817  0.403640  1
  Fe  Fe101  1  0.095745  0.154839  0.419520  1
  Fe  Fe102  1  0.259797  0.202699  0.387931  1
  Fe  Fe103  1  0.761241  0.845483  0.403640  1
  Fe  Fe104  1  0.929078  0.821506  0.419520  1
  Fe  Fe105  1  0.093131  0.869366  0.387931  1
  Fe  Fe106  1  0.094575  0.512150  0.403640  1
  Fe  Fe107  1  0.262412  0.488173  0.419520  1
  Fe  Fe108  1  0.261241  0.845483  0.403640  1
  Fe  Fe109  1  0.349323  0.582025  0.467366  1
  Fe  Fe110  1  0.346850  0.296898  0.435610  1
  Fe  Fe111  1  0.514791  0.272826  0.451459  1
  Fe  Fe112  1  0.682656  0.248692  0.467366  1
  Fe  Fe113  1  0.348124  0.939492  0.451459  1
  Fe  Fe114  1  0.515989  0.915358  0.467366  1
  Fe  Fe115  1  0.513517  0.630231  0.435610  1
  Fe  Fe116  1  0.681457  0.606159  0.451459  1
  Fe  Fe117  1  0.849323  0.582025  0.467366  1
  Fe  Fe118  1  0.846850  0.296898  0.435610  1
  Fe  Fe119  1  0.014791  0.272826  0.451459  1
  Fe  Fe120  1  0.182656  0.248692  0.467366  1
  Fe  Fe121  1  0.680183  0.963565  0.435610  1
  Fe  Fe122  1  0.848124  0.939492  0.451459  1
  Fe  Fe123  1  0.015989  0.915358  0.467366  1
  Fe  Fe124  1  0.013517  0.630231  0.435610  1
  Fe  Fe125  1  0.181457  0.606159  0.451459  1
  Fe  Fe126  1  0.180183  0.963565  0.435610  1
  Fe  Fe127  1  0.430183  0.463565  0.435610  1
  Fe  Fe128  1  0.431457  0.106159  0.451459  1
  Fe  Fe129  1  0.599323  0.082025  0.467366  1
  Fe  Fe130  1  0.763517  0.130231  0.435610  1
  Fe  Fe131  1  0.432656  0.748692  0.467366  1
  Fe  Fe132  1  0.596850  0.796898  0.435610  1
  Fe  Fe133  1  0.598124  0.439492  0.451459  1
  Fe  Fe134  1  0.765989  0.415358  0.467366  1
  Fe  Fe135  1  0.930183  0.463565  0.435610  1
  Fe  Fe136  1  0.931457  0.106159  0.451459  1
  Fe  Fe137  1  0.099323  0.082025  0.467366  1
  Fe  Fe138  1  0.263517  0.130231  0.435610  1
  Fe  Fe139  1  0.764791  0.772826  0.451459  1
  Fe  Fe140  1  0.932656  0.748692  0.467366  1
  Fe  Fe141  1  0.096850  0.796898  0.435610  1
  Fe  Fe142  1  0.098124  0.439492  0.451459  1
  Fe  Fe143  1  0.265989  0.415358  0.467366  1
  Fe  Fe144  1  0.264791  0.772826  0.451459  1
  Fe  Fe145  1  0.352922  0.509326  0.515169  1
  Fe  Fe146  1  0.350477  0.224290  0.483373  1
  Fe  Fe147  1  0.518366  0.200142  0.499271  1
  Fe  Fe148  1  0.686255  0.175993  0.515169  1
  Fe  Fe149  1  0.351700  0.866808  0.499271  1
  Fe  Fe150  1  0.519589  0.842660  0.515169  1
  Fe  Fe151  1  0.517144  0.557623  0.483373  1
  Fe  Fe152  1  0.685033  0.533475  0.499271  1
  Fe  Fe153  1  0.852922  0.509326  0.515169  1
  Fe  Fe154  1  0.850477  0.224290  0.483373  1
  Fe  Fe155  1  0.018366  0.200142  0.499271  1
  Fe  Fe156  1  0.186255  0.175993  0.515169  1
  Fe  Fe157  1  0.683811  0.890957  0.483373  1
  Fe  Fe158  1  0.851700  0.866808  0.499271  1
  Fe  Fe159  1  0.019589  0.842660  0.515169  1
  Fe  Fe160  1  0.017144  0.557623  0.483373  1
  Fe  Fe161  1  0.185033  0.533475  0.499271  1
  Fe  Fe162  1  0.183811  0.890957  0.483373  1
  Fe  Fe163  1  0.433811  0.390957  0.483373  1
  Fe  Fe164  1  0.435033  0.033475  0.499271  1
  Fe  Fe165  1  0.602922  0.009326  0.515169  1
  Fe  Fe166  1  0.767144  0.057623  0.483373  1
  Fe  Fe167  1  0.436255  0.675993  0.515169  1
  Fe  Fe168  1  0.600477  0.724290  0.483373  1
  Fe  Fe169  1  0.601700  0.366808  0.499271  1
  Fe  Fe170  1  0.769589  0.342660  0.515169  1
  Fe  Fe171  1  0.933811  0.390957  0.483373  1
  Fe  Fe172  1  0.935033  0.033475  0.499271  1
  Fe  Fe173  1  0.102922  0.009326  0.515169  1
  Fe  Fe174  1  0.267144  0.057623  0.483373  1
  Fe  Fe175  1  0.768366  0.700142  0.499271  1
  Fe  Fe176  1  0.936255  0.675993  0.515169  1
  Fe  Fe177  1  0.100477  0.724290  0.483373  1
  Fe  Fe178  1  0.101700  0.366808  0.499271  1
  Fe  Fe179  1  0.269589  0.342660  0.515169  1
  Fe  Fe180  1  0.268366  0.700142  0.499271  1
  Fe  Fe181  1  0.356549  0.436718  0.562932  1
  Fe  Fe182  1  0.354076  0.151592  0.531175  1
  Fe  Fe183  1  0.521942  0.127458  0.547083  1
  Fe  Fe184  1  0.689883  0.103385  0.562932  1
  Fe  Fe185  1  0.355275  0.794124  0.547083  1
  Fe  Fe186  1  0.523216  0.770052  0.562932  1
  Fe  Fe187  1  0.520743  0.484925  0.531175  1
  Fe  Fe188  1  0.688609  0.460791  0.547083  1
  Fe  Fe189  1  0.856549  0.436718  0.562932  1
  Fe  Fe190  1  0.854076  0.151592  0.531175  1
  Fe  Fe191  1  0.021942  0.127458  0.547083  1
  Fe  Fe192  1  0.189883  0.103385  0.562932  1
  Fe  Fe193  1  0.687410  0.818258  0.531175  1
  Fe  Fe194  1  0.855275  0.794124  0.547083  1
  Fe  Fe195  1  0.023216  0.770052  0.562932  1
  Fe  Fe196  1  0.020743  0.484925  0.531175  1
  Fe  Fe197  1  0.188609  0.460791  0.547083  1
  Fe  Fe198  1  0.187410  0.818258  0.531175  1
  Fe  Fe199  1  0.437410  0.318258  0.531175  1
  Fe  Fe200  1  0.438609  0.960791  0.547083  1
  Fe  Fe201  1  0.606549  0.936718  0.562932  1
  Fe  Fe202  1  0.770743  0.984925  0.531175  1
  Fe  Fe203  1  0.439883  0.603385  0.562932  1
  Fe  Fe204  1  0.604076  0.651592  0.531175  1
  Fe  Fe205  1  0.605275  0.294124  0.547083  1
  Fe  Fe206  1  0.773216  0.270052  0.562932  1
  Fe  Fe207  1  0.937410  0.318258  0.531175  1
  Fe  Fe208  1  0.938609  0.960791  0.547083  1
  Fe  Fe209  1  0.106549  0.936718  0.562932  1
  Fe  Fe210  1  0.270743  0.984925  0.531175  1
  Fe  Fe211  1  0.771942  0.627458  0.547083  1
  Fe  Fe212  1  0.939883  0.603385  0.562932  1
  Fe  Fe213  1  0.104076  0.651592  0.531175  1
  Fe  Fe214  1  0.105275  0.294124  0.547083  1
  Fe  Fe215  1  0.273216  0.270052  0.562932  1
  Fe  Fe216  1  0.271942  0.627458  0.547083  1
  Fe  Fe217  1  0.360269  0.364251  0.610611  1
  Fe  Fe218  1  0.357654  0.078777  0.579022  1
  Fe  Fe219  1  0.525491  0.054800  0.594902  1
  Fe  Fe220  1  0.693602  0.030917  0.610611  1
  Fe  Fe221  1  0.358824  0.721467  0.594902  1
  Fe  Fe222  1  0.526935  0.697584  0.610611  1
  Fe  Fe223  1  0.524321  0.412111  0.579022  1
  Fe  Fe224  1  0.692158  0.388133  0.594902  1
  Fe  Fe225  1  0.860269  0.364251  0.610611  1
  Fe  Fe226  1  0.857654  0.078777  0.579022  1
  Fe  Fe227  1  0.025491  0.054800  0.594902  1
  Fe  Fe228  1  0.193602  0.030917  0.610611  1
  Fe  Fe229  1  0.690987  0.745444  0.579022  1
  Fe  Fe230  1  0.858824  0.721467  0.594902  1
  Fe  Fe231  1  0.026935  0.697584  0.610611  1
  Fe  Fe232  1  0.024321  0.412111  0.579022  1
  Fe  Fe233  1  0.192158  0.388133  0.594902  1
  Fe  Fe234  1  0.190987  0.745444  0.579022  1
  Fe  Fe235  1  0.440987  0.245444  0.579022  1
  Fe  Fe236  1  0.442158  0.888133  0.594902  1
  Fe  Fe237  1  0.610269  0.864251  0.610611  1
  Fe  Fe238  1  0.774321  0.912111  0.579022  1
  Fe  Fe239  1  0.443602  0.530917  0.610611  1
  Fe  Fe240  1  0.607654  0.578777  0.579022  1
  Fe  Fe241  1  0.608824  0.221467  0.594902  1
  Fe  Fe242  1  0.776935  0.197584  0.610611  1
  Fe  Fe243  1  0.940987  0.245444  0.579022  1
  Fe  Fe244  1  0.942158  0.888133  0.594902  1
  Fe  Fe245  1  0.110269  0.864251  0.610611  1
  Fe  Fe246  1  0.274321  0.912111  0.579022  1
  Fe  Fe247  1  0.775491  0.554800  0.594902  1
  Fe  Fe248  1  0.943602  0.530917  0.610611  1
  Fe  Fe249  1  0.107654  0.578777  0.579022  1
  Fe  Fe250  1  0.108824  0.221467  0.594902  1
  Fe  Fe251  1  0.276935  0.197584  0.610611  1
  Fe  Fe252  1  0.275491  0.554800  0.594902  1
  Fe  Fe253  1  0.364087  0.292528  0.658139  1
  Fe  Fe254  1  0.361144  0.005773  0.626985  1
  Fe  Fe255  1  0.529045  0.982038  0.642701  1
  Fe  Fe256  1  0.697420  0.959195  0.658139  1
  Fe  Fe257  1  0.362378  0.648704  0.642701  1
  Fe  Fe258  1  0.530754  0.625861  0.658139  1
  Fe  Fe259  1  0.527811  0.339106  0.626985  1
  Fe  Fe260  1  0.695711  0.315371  0.642701  1
  Fe  Fe261  1  0.864087  0.292528  0.658139  1
  Fe  Fe262  1  0.861144  0.005773  0.626985  1
  Fe  Fe263  1  0.029045  0.982038  0.642701  1
  Fe  Fe264  1  0.197420  0.959195  0.658139  1
  Fe  Fe265  1  0.694478  0.672439  0.626985  1
  Fe  Fe266  1  0.862378  0.648704  0.642701  1
  Fe  Fe267  1  0.030754  0.625861  0.658139  1
  Fe  Fe268  1  0.027811  0.339106  0.626985  1
  Fe  Fe269  1  0.195711  0.315371  0.642701  1
  Fe  Fe270  1  0.194478  0.672439  0.626985  1
  Fe  Fe271  1  0.444478  0.172439  0.626985  1
  Fe  Fe272  1  0.445711  0.815371  0.642701  1
  Fe  Fe273  1  0.614087  0.792528  0.658139  1
  Fe  Fe274  1  0.777811  0.839106  0.626985  1
  Fe  Fe275  1  0.447420  0.459195  0.658139  1
  Fe  Fe276  1  0.611144  0.505773  0.626985  1
  Fe  Fe277  1  0.612378  0.148704  0.642701  1
  Fe  Fe278  1  0.780754  0.125861  0.658139  1
  Fe  Fe279  1  0.944478  0.172439  0.626985  1
  Fe  Fe280  1  0.945711  0.815371  0.642701  1
  Fe  Fe281  1  0.114087  0.792528  0.658139  1
  Fe  Fe282  1  0.277811  0.839106  0.626985  1
  Fe  Fe283  1  0.779045  0.482038  0.642701  1
  Fe  Fe284  1  0.947420  0.459195  0.658139  1
  Fe  Fe285  1  0.111144  0.505773  0.626985  1
  Fe  Fe286  1  0.112378  0.148704  0.642701  1
  Fe  Fe287  1  0.280754  0.125861  0.658139  1
  Fe  Fe288  1  0.279045  0.482038  0.642701  1
  Fe  Fe289  1  0.371502  0.226410  0.705553  1
  Fe  Fe290  1  0.363511  0.931259  0.674992  1
  Fe  Fe291  1  0.533214  0.909006  0.690429  1
  Fe  Fe292  1  0.704835  0.893077  0.705553  1
  Fe  Fe293  1  0.366547  0.575673  0.690429  1
  Fe  Fe294  1  0.538168  0.559744  0.705553  1
  Fe  Fe295  1  0.530178  0.264592  0.674992  1
  Fe  Fe296  1  0.699881  0.242339  0.690429  1
  Fe  Fe297  1  0.871502  0.226410  0.705553  1
  Fe  Fe298  1  0.863511  0.931259  0.674992  1
  Fe  Fe299  1  0.033214  0.909006  0.690429  1
  Fe  Fe300  1  0.204835  0.893077  0.705553  1
  Fe  Fe301  1  0.696845  0.597925  0.674992  1
  Fe  Fe302  1  0.866547  0.575673  0.690429  1
  Fe  Fe303  1  0.038168  0.559744  0.705553  1
  Fe  Fe304  1  0.030178  0.264592  0.674992  1
  Fe  Fe305  1  0.199881  0.242339  0.690429  1
  Fe  Fe306  1  0.196845  0.597925  0.674992  1
  Fe  Fe307  1  0.446845  0.097925  0.674992  1
  Fe  Fe308  1  0.449881  0.742339  0.690429  1
  Fe  Fe309  1  0.621502  0.726410  0.705553  1
  Fe  Fe310  1  0.780178  0.764592  0.674992  1
  Fe  Fe311  1  0.454835  0.393077  0.705553  1
  Fe  Fe312  1  0.613511  0.431259  0.674992  1
  Fe  Fe313  1  0.616547  0.075673  0.690429  1
  Fe  Fe314  1  0.788168  0.059744  0.705553  1
  Fe  Fe315  1  0.946845  0.097925  0.674992  1
  Fe  Fe316  1  0.949881  0.742339  0.690429  1
  Fe  Fe317  1  0.121502  0.726410  0.705553  1
  Fe  Fe318  1  0.280178  0.764592  0.674992  1
  Fe  Fe319  1  0.783214  0.409006  0.690429  1
  Fe  Fe320  1  0.954835  0.393077  0.705553  1
  Fe  Fe321  1  0.113511  0.431259  0.674992  1
  Fe  Fe322  1  0.116547  0.075673  0.690429  1
  Fe  Fe323  1  0.288168  0.059744  0.705553  1
  Fe  Fe324  1  0.283214  0.409006  0.690429  1
