# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.68115340
_cell_length_b   13.51804272
_cell_length_c   47.40206441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.16924254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe324
_cell_volume   8743.45268682
_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  0.339916  0.802603  0.323719  1
  Fe  Fe2  1  0.332006  0.507494  0.293142  1
  Fe  Fe3  1  0.503570  0.491538  0.308277  1
  Fe  Fe4  1  0.673249  0.469269  0.323719  1
  Fe  Fe5  1  0.336904  0.158205  0.308277  1
  Fe  Fe6  1  0.506582  0.135936  0.323719  1
  Fe  Fe7  1  0.498673  0.840828  0.293142  1
  Fe  Fe8  1  0.670237  0.824871  0.308277  1
  Fe  Fe9  1  0.839916  0.802603  0.323719  1
  Fe  Fe10  1  0.832006  0.507494  0.293142  1
  Fe  Fe11  1  1.003570  0.491538  0.308277  1
  Fe  Fe12  1  0.173249  0.469269  0.323719  1
  Fe  Fe13  1  0.665339  0.174161  0.293142  1
  Fe  Fe14  1  0.836904  0.158205  0.308277  1
  Fe  Fe15  1  0.006582  0.135936  0.323719  1
  Fe  Fe16  1  0.998673  0.840828  0.293142  1
  Fe  Fe17  1  0.170237  0.824871  0.308277  1
  Fe  Fe18  1  0.165339  0.174161  0.293142  1
  Fe  Fe19  1  0.415339  0.674161  0.293142  1
  Fe  Fe20  1  0.420237  0.324871  0.308277  1
  Fe  Fe21  1  0.589916  0.302603  0.323719  1
  Fe  Fe22  1  0.748673  0.340828  0.293142  1
  Fe  Fe23  1  0.423249  0.969269  0.323719  1
  Fe  Fe24  1  0.582006  0.007494  0.293142  1
  Fe  Fe25  1  0.586904  0.658205  0.308277  1
  Fe  Fe26  1  0.756582  0.635936  0.323719  1
  Fe  Fe27  1  0.915339  0.674161  0.293142  1
  Fe  Fe28  1  0.920237  0.324871  0.308277  1
  Fe  Fe29  1  0.089916  0.302603  0.323719  1
  Fe  Fe30  1  0.248673  0.340828  0.293142  1
  Fe  Fe31  1  0.753570  0.991538  0.308277  1
  Fe  Fe32  1  0.923249  0.969269  0.323719  1
  Fe  Fe33  1  0.082006  0.007494  0.293142  1
  Fe  Fe34  1  0.086904  0.658205  0.308277  1
  Fe  Fe35  1  0.256582  0.635936  0.323719  1
  Fe  Fe36  1  0.253570  0.991538  0.308277  1
  Fe  Fe37  1  0.342221  0.728073  0.371750  1
  Fe  Fe38  1  0.339324  0.441343  0.340580  1
  Fe  Fe39  1  0.507676  0.418481  0.356027  1
  Fe  Fe40  1  0.675554  0.394740  0.371750  1
  Fe  Fe41  1  0.341009  0.085148  0.356027  1
  Fe  Fe42  1  0.508887  0.061406  0.371750  1
  Fe  Fe43  1  0.505990  0.774677  0.340580  1
  Fe  Fe44  1  0.674342  0.751815  0.356027  1
  Fe  Fe45  1  0.842221  0.728073  0.371750  1
  Fe  Fe46  1  0.839324  0.441343  0.340580  1
  Fe  Fe47  1  0.007676  0.418481  0.356027  1
  Fe  Fe48  1  0.175554  0.394740  0.371750  1
  Fe  Fe49  1  0.672657  0.108010  0.340580  1
  Fe  Fe50  1  0.841009  0.085148  0.356027  1
  Fe  Fe51  1  0.008887  0.061406  0.371750  1
  Fe  Fe52  1  0.005990  0.774677  0.340580  1
  Fe  Fe53  1  0.174342  0.751815  0.356027  1
  Fe  Fe54  1  0.172657  0.108010  0.340580  1
  Fe  Fe55  1  0.422657  0.608010  0.340580  1
  Fe  Fe56  1  0.424342  0.251815  0.356027  1
  Fe  Fe57  1  0.592221  0.228073  0.371750  1
  Fe  Fe58  1  0.755990  0.274677  0.340580  1
  Fe  Fe59  1  0.425554  0.894740  0.371750  1
  Fe  Fe60  1  0.589324  0.941343  0.340580  1
  Fe  Fe61  1  0.591009  0.585148  0.356027  1
  Fe  Fe62  1  0.758887  0.561406  0.371750  1
  Fe  Fe63  1  0.922657  0.608010  0.340580  1
  Fe  Fe64  1  0.924342  0.251815  0.356027  1
  Fe  Fe65  1  0.092221  0.228073  0.371750  1
  Fe  Fe66  1  0.255990  0.274677  0.340580  1
  Fe  Fe67  1  0.757676  0.918481  0.356027  1
  Fe  Fe68  1  0.925554  0.894740  0.371750  1
  Fe  Fe69  1  0.089324  0.941343  0.340580  1
  Fe  Fe70  1  0.091009  0.585148  0.356027  1
  Fe  Fe71  1  0.258887  0.561406  0.371750  1
  Fe  Fe72  1  0.257676  0.918481  0.356027  1
  Fe  Fe73  1  0.345649  0.655044  0.419737  1
  Fe  Fe74  1  0.343077  0.369590  0.388132  1
  Fe  Fe75  1  0.511166  0.345697  0.403849  1
  Fe  Fe76  1  0.678983  0.321711  0.419737  1
  Fe  Fe77  1  0.344500  0.012363  0.403849  1
  Fe  Fe78  1  0.512316  0.988378  0.419737  1
  Fe  Fe79  1  0.509744  0.702923  0.388132  1
  Fe  Fe80  1  0.677833  0.679030  0.403849  1
  Fe  Fe81  1  0.845649  0.655044  0.419737  1
  Fe  Fe82  1  0.843077  0.369590  0.388132  1
  Fe  Fe83  1  0.011166  0.345697  0.403849  1
  Fe  Fe84  1  0.178983  0.321711  0.419737  1
  Fe  Fe85  1  0.676411  0.036256  0.388132  1
  Fe  Fe86  1  0.844500  0.012363  0.403849  1
  Fe  Fe87  1  0.012316  0.988378  0.419737  1
  Fe  Fe88  1  0.009744  0.702923  0.388132  1
  Fe  Fe89  1  0.177833  0.679030  0.403849  1
  Fe  Fe90  1  0.176411  0.036256  0.388132  1
  Fe  Fe91  1  0.426411  0.536256  0.388132  1
  Fe  Fe92  1  0.427833  0.179030  0.403849  1
  Fe  Fe93  1  0.595649  0.155044  0.419737  1
  Fe  Fe94  1  0.759744  0.202923  0.388132  1
  Fe  Fe95  1  0.428983  0.821711  0.419737  1
  Fe  Fe96  1  0.593077  0.869590  0.388132  1
  Fe  Fe97  1  0.594500  0.512363  0.403849  1
  Fe  Fe98  1  0.762316  0.488378  0.419737  1
  Fe  Fe99  1  0.926411  0.536256  0.388132  1
  Fe  Fe100  1  0.927833  0.179030  0.403849  1
  Fe  Fe101  1  0.095649  0.155044  0.419737  1
  Fe  Fe102  1  0.259744  0.202923  0.388132  1
  Fe  Fe103  1  0.761166  0.845697  0.403849  1
  Fe  Fe104  1  0.928983  0.821711  0.419737  1
  Fe  Fe105  1  0.093077  0.869590  0.388132  1
  Fe  Fe106  1  0.094500  0.512363  0.403849  1
  Fe  Fe107  1  0.262316  0.488378  0.419737  1
  Fe  Fe108  1  0.261166  0.845697  0.403849  1
  Fe  Fe109  1  0.349164  0.582206  0.467607  1
  Fe  Fe110  1  0.346734  0.297096  0.435834  1
  Fe  Fe111  1  0.514653  0.273015  0.451691  1
  Fe  Fe112  1  0.682498  0.248872  0.467607  1
  Fe  Fe113  1  0.347986  0.939682  0.451691  1
  Fe  Fe114  1  0.515831  0.915539  0.467607  1
  Fe  Fe115  1  0.513400  0.630430  0.435834  1
  Fe  Fe116  1  0.681320  0.606348  0.451691  1
  Fe  Fe117  1  0.849164  0.582206  0.467607  1
  Fe  Fe118  1  0.846734  0.297096  0.435834  1
  Fe  Fe119  1  0.014653  0.273015  0.451691  1
  Fe  Fe120  1  0.182498  0.248872  0.467607  1
  Fe  Fe121  1  0.680067  0.963763  0.435834  1
  Fe  Fe122  1  0.847986  0.939682  0.451691  1
  Fe  Fe123  1  0.015831  0.915539  0.467607  1
  Fe  Fe124  1  0.013400  0.630430  0.435834  1
  Fe  Fe125  1  0.181320  0.606348  0.451691  1
  Fe  Fe126  1  0.180067  0.963763  0.435834  1
  Fe  Fe127  1  0.430067  0.463763  0.435834  1
  Fe  Fe128  1  0.431320  0.106348  0.451691  1
  Fe  Fe129  1  0.599164  0.082206  0.467607  1
  Fe  Fe130  1  0.763400  0.130430  0.435834  1
  Fe  Fe131  1  0.432498  0.748872  0.467607  1
  Fe  Fe132  1  0.596734  0.797096  0.435834  1
  Fe  Fe133  1  0.597986  0.439682  0.451691  1
  Fe  Fe134  1  0.765831  0.415539  0.467607  1
  Fe  Fe135  1  0.930067  0.463763  0.435834  1
  Fe  Fe136  1  0.931320  0.106348  0.451691  1
  Fe  Fe137  1  0.099164  0.082206  0.467607  1
  Fe  Fe138  1  0.263400  0.130430  0.435834  1
  Fe  Fe139  1  0.764653  0.773015  0.451691  1
  Fe  Fe140  1  0.932498  0.748872  0.467607  1
  Fe  Fe141  1  0.096734  0.797096  0.435834  1
  Fe  Fe142  1  0.097986  0.439682  0.451691  1
  Fe  Fe143  1  0.265831  0.415539  0.467607  1
  Fe  Fe144  1  0.264653  0.773015  0.451691  1
  Fe  Fe145  1  0.352701  0.509482  0.515433  1
  Fe  Fe146  1  0.350298  0.224463  0.483621  1
  Fe  Fe147  1  0.518167  0.200306  0.499527  1
  Fe  Fe148  1  0.686035  0.176149  0.515433  1
  Fe  Fe149  1  0.351500  0.866973  0.499527  1
  Fe  Fe150  1  0.519368  0.842816  0.515433  1
  Fe  Fe151  1  0.516965  0.557797  0.483621  1
  Fe  Fe152  1  0.684833  0.533640  0.499527  1
  Fe  Fe153  1  0.852701  0.509482  0.515433  1
  Fe  Fe154  1  0.850298  0.224463  0.483621  1
  Fe  Fe155  1  0.018167  0.200306  0.499527  1
  Fe  Fe156  1  0.186035  0.176149  0.515433  1
  Fe  Fe157  1  0.683632  0.891130  0.483621  1
  Fe  Fe158  1  0.851500  0.866973  0.499527  1
  Fe  Fe159  1  0.019368  0.842816  0.515433  1
  Fe  Fe160  1  0.016965  0.557797  0.483621  1
  Fe  Fe161  1  0.184833  0.533640  0.499527  1
  Fe  Fe162  1  0.183632  0.891130  0.483621  1
  Fe  Fe163  1  0.433632  0.391130  0.483621  1
  Fe  Fe164  1  0.434833  0.033640  0.499527  1
  Fe  Fe165  1  0.602701  0.009482  0.515433  1
  Fe  Fe166  1  0.766965  0.057797  0.483621  1
  Fe  Fe167  1  0.436035  0.676149  0.515433  1
  Fe  Fe168  1  0.600298  0.724463  0.483621  1
  Fe  Fe169  1  0.601500  0.366973  0.499527  1
  Fe  Fe170  1  0.769368  0.342816  0.515433  1
  Fe  Fe171  1  0.933632  0.391130  0.483621  1
  Fe  Fe172  1  0.934833  0.033640  0.499527  1
  Fe  Fe173  1  0.102701  0.009482  0.515433  1
  Fe  Fe174  1  0.266965  0.057797  0.483621  1
  Fe  Fe175  1  0.768167  0.700306  0.499527  1
  Fe  Fe176  1  0.936035  0.676149  0.515433  1
  Fe  Fe177  1  0.100298  0.724463  0.483621  1
  Fe  Fe178  1  0.101500  0.366973  0.499527  1
  Fe  Fe179  1  0.269368  0.342816  0.515433  1
  Fe  Fe180  1  0.268167  0.700306  0.499527  1
  Fe  Fe181  1  0.356266  0.436849  0.563219  1
  Fe  Fe182  1  0.353835  0.151740  0.531447  1
  Fe  Fe183  1  0.521680  0.127598  0.547362  1
  Fe  Fe184  1  0.689600  0.103516  0.563219  1
  Fe  Fe185  1  0.355013  0.794264  0.547362  1
  Fe  Fe186  1  0.522933  0.770183  0.563219  1
  Fe  Fe187  1  0.520502  0.485073  0.531447  1
  Fe  Fe188  1  0.688347  0.460931  0.547362  1
  Fe  Fe189  1  0.856266  0.436849  0.563219  1
  Fe  Fe190  1  0.853835  0.151740  0.531447  1
  Fe  Fe191  1  0.021680  0.127598  0.547362  1
  Fe  Fe192  1  0.189600  0.103516  0.563219  1
  Fe  Fe193  1  0.687169  0.818407  0.531447  1
  Fe  Fe194  1  0.855013  0.794264  0.547362  1
  Fe  Fe195  1  0.022933  0.770183  0.563219  1
  Fe  Fe196  1  0.020502  0.485073  0.531447  1
  Fe  Fe197  1  0.188347  0.460931  0.547362  1
  Fe  Fe198  1  0.187169  0.818407  0.531447  1
  Fe  Fe199  1  0.437169  0.318407  0.531447  1
  Fe  Fe200  1  0.438347  0.960931  0.547362  1
  Fe  Fe201  1  0.606266  0.936849  0.563219  1
  Fe  Fe202  1  0.770502  0.985073  0.531447  1
  Fe  Fe203  1  0.439600  0.603516  0.563219  1
  Fe  Fe204  1  0.603835  0.651740  0.531447  1
  Fe  Fe205  1  0.605013  0.294264  0.547362  1
  Fe  Fe206  1  0.772933  0.270183  0.563219  1
  Fe  Fe207  1  0.937169  0.318407  0.531447  1
  Fe  Fe208  1  0.938347  0.960931  0.547362  1
  Fe  Fe209  1  0.106266  0.936849  0.563219  1
  Fe  Fe210  1  0.270502  0.985073  0.531447  1
  Fe  Fe211  1  0.771680  0.627598  0.547362  1
  Fe  Fe212  1  0.939600  0.603516  0.563219  1
  Fe  Fe213  1  0.103835  0.651740  0.531447  1
  Fe  Fe214  1  0.105013  0.294264  0.547362  1
  Fe  Fe215  1  0.272933  0.270183  0.563219  1
  Fe  Fe216  1  0.271680  0.627598  0.547362  1
  Fe  Fe217  1  0.359923  0.364356  0.610921  1
  Fe  Fe218  1  0.357350  0.078901  0.579317  1
  Fe  Fe219  1  0.525167  0.054916  0.595204  1
  Fe  Fe220  1  0.693256  0.031023  0.610921  1
  Fe  Fe221  1  0.358500  0.721582  0.595204  1
  Fe  Fe222  1  0.526589  0.697690  0.610921  1
  Fe  Fe223  1  0.524017  0.412235  0.579317  1
  Fe  Fe224  1  0.691834  0.388249  0.595204  1
  Fe  Fe225  1  0.859923  0.364356  0.610921  1
  Fe  Fe226  1  0.857350  0.078901  0.579317  1
  Fe  Fe227  1  0.025167  0.054916  0.595204  1
  Fe  Fe228  1  0.193256  0.031023  0.610921  1
  Fe  Fe229  1  0.690684  0.745568  0.579317  1
  Fe  Fe230  1  0.858500  0.721582  0.595204  1
  Fe  Fe231  1  0.026589  0.697690  0.610921  1
  Fe  Fe232  1  0.024017  0.412235  0.579317  1
  Fe  Fe233  1  0.191834  0.388249  0.595204  1
  Fe  Fe234  1  0.190684  0.745568  0.579317  1
  Fe  Fe235  1  0.440684  0.245568  0.579317  1
  Fe  Fe236  1  0.441834  0.888249  0.595204  1
  Fe  Fe237  1  0.609923  0.864356  0.610921  1
  Fe  Fe238  1  0.774017  0.912235  0.579317  1
  Fe  Fe239  1  0.443256  0.531023  0.610921  1
  Fe  Fe240  1  0.607350  0.578901  0.579317  1
  Fe  Fe241  1  0.608500  0.221582  0.595204  1
  Fe  Fe242  1  0.776589  0.197690  0.610921  1
  Fe  Fe243  1  0.940684  0.245568  0.579317  1
  Fe  Fe244  1  0.941834  0.888249  0.595204  1
  Fe  Fe245  1  0.109923  0.864356  0.610921  1
  Fe  Fe246  1  0.274017  0.912235  0.579317  1
  Fe  Fe247  1  0.775167  0.554916  0.595204  1
  Fe  Fe248  1  0.943256  0.531023  0.610921  1
  Fe  Fe249  1  0.107350  0.578901  0.579317  1
  Fe  Fe250  1  0.108500  0.221582  0.595204  1
  Fe  Fe251  1  0.276589  0.197690  0.610921  1
  Fe  Fe252  1  0.275167  0.554916  0.595204  1
  Fe  Fe253  1  0.363676  0.292603  0.658473  1
  Fe  Fe254  1  0.360779  0.005873  0.627303  1
  Fe  Fe255  1  0.528657  0.982131  0.643027  1
  Fe  Fe256  1  0.697009  0.959269  0.658473  1
  Fe  Fe257  1  0.361991  0.648798  0.643027  1
  Fe  Fe258  1  0.530343  0.625936  0.658473  1
  Fe  Fe259  1  0.527446  0.339206  0.627303  1
  Fe  Fe260  1  0.695324  0.315465  0.643027  1
  Fe  Fe261  1  0.863676  0.292603  0.658473  1
  Fe  Fe262  1  0.860779  0.005873  0.627303  1
  Fe  Fe263  1  0.028657  0.982131  0.643027  1
  Fe  Fe264  1  0.197009  0.959269  0.658473  1
  Fe  Fe265  1  0.694112  0.672540  0.627303  1
  Fe  Fe266  1  0.861991  0.648798  0.643027  1
  Fe  Fe267  1  0.030343  0.625936  0.658473  1
  Fe  Fe268  1  0.027446  0.339206  0.627303  1
  Fe  Fe269  1  0.195324  0.315465  0.643027  1
  Fe  Fe270  1  0.194112  0.672540  0.627303  1
  Fe  Fe271  1  0.444112  0.172540  0.627303  1
  Fe  Fe272  1  0.445324  0.815465  0.643027  1
  Fe  Fe273  1  0.613676  0.792603  0.658473  1
  Fe  Fe274  1  0.777446  0.839206  0.627303  1
  Fe  Fe275  1  0.447009  0.459269  0.658473  1
  Fe  Fe276  1  0.610779  0.505873  0.627303  1
  Fe  Fe277  1  0.611991  0.148798  0.643027  1
  Fe  Fe278  1  0.780343  0.125936  0.658473  1
  Fe  Fe279  1  0.944112  0.172540  0.627303  1
  Fe  Fe280  1  0.945324  0.815465  0.643027  1
  Fe  Fe281  1  0.113676  0.792603  0.658473  1
  Fe  Fe282  1  0.277446  0.839206  0.627303  1
  Fe  Fe283  1  0.778657  0.482131  0.643027  1
  Fe  Fe284  1  0.947009  0.459269  0.658473  1
  Fe  Fe285  1  0.110779  0.505873  0.627303  1
  Fe  Fe286  1  0.111991  0.148798  0.643027  1
  Fe  Fe287  1  0.280343  0.125936  0.658473  1
  Fe  Fe288  1  0.278657  0.482131  0.643027  1
  Fe  Fe289  1  0.370994  0.226451  0.705911  1
  Fe  Fe290  1  0.363084  0.931343  0.675335  1
  Fe  Fe291  1  0.532763  0.909074  0.690777  1
  Fe  Fe292  1  0.704327  0.893118  0.705911  1
  Fe  Fe293  1  0.366096  0.575741  0.690777  1
  Fe  Fe294  1  0.537660  0.559785  0.705911  1
  Fe  Fe295  1  0.529751  0.264676  0.675335  1
  Fe  Fe296  1  0.699429  0.242408  0.690777  1
  Fe  Fe297  1  0.870994  0.226451  0.705911  1
  Fe  Fe298  1  0.863084  0.931343  0.675335  1
  Fe  Fe299  1  0.032763  0.909074  0.690777  1
  Fe  Fe300  1  0.204327  0.893118  0.705911  1
  Fe  Fe301  1  0.696417  0.598010  0.675335  1
  Fe  Fe302  1  0.866096  0.575741  0.690777  1
  Fe  Fe303  1  0.037660  0.559785  0.705911  1
  Fe  Fe304  1  0.029751  0.264676  0.675335  1
  Fe  Fe305  1  0.199429  0.242408  0.690777  1
  Fe  Fe306  1  0.196417  0.598010  0.675335  1
  Fe  Fe307  1  0.446417  0.098010  0.675335  1
  Fe  Fe308  1  0.449429  0.742408  0.690777  1
  Fe  Fe309  1  0.620994  0.726451  0.705911  1
  Fe  Fe310  1  0.779751  0.764676  0.675335  1
  Fe  Fe311  1  0.454327  0.393118  0.705911  1
  Fe  Fe312  1  0.613084  0.431343  0.675335  1
  Fe  Fe313  1  0.616096  0.075741  0.690777  1
  Fe  Fe314  1  0.787660  0.059785  0.705911  1
  Fe  Fe315  1  0.946417  0.098010  0.675335  1
  Fe  Fe316  1  0.949429  0.742408  0.690777  1
  Fe  Fe317  1  0.120994  0.726451  0.705911  1
  Fe  Fe318  1  0.279751  0.764676  0.675335  1
  Fe  Fe319  1  0.782763  0.409074  0.690777  1
  Fe  Fe320  1  0.954327  0.393118  0.705911  1
  Fe  Fe321  1  0.113084  0.431343  0.675335  1
  Fe  Fe322  1  0.116096  0.075741  0.690777  1
  Fe  Fe323  1  0.287660  0.059785  0.705911  1
  Fe  Fe324  1  0.282763  0.409074  0.690777  1
