# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30572550
_cell_length_b   12.73805802
_cell_length_c   46.59823739
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.86795958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5468.06777623
_cell_formula_units_Z   198
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  0.968604  0.578886  0.312232  1
  Fe  Fe2  1  0.301937  0.245553  0.312232  1
  Fe  Fe3  1  0.429091  0.594683  0.287679  1
  Fe  Fe4  1  0.635271  0.912220  0.312232  1
  Fe  Fe5  1  0.762425  0.261350  0.287679  1
  Fe  Fe6  1  0.696683  0.585246  0.299249  1
  Fe  Fe7  1  0.095758  0.928016  0.287679  1
  Fe  Fe8  1  0.030016  0.251913  0.299249  1
  Fe  Fe9  1  0.363350  0.918580  0.299249  1
  Fe  Fe10  1  0.090504  0.746110  0.309509  1
  Fe  Fe11  1  0.423837  0.412777  0.309509  1
  Fe  Fe12  1  0.547547  0.761141  0.285320  1
  Fe  Fe13  1  0.757170  0.079443  0.309509  1
  Fe  Fe14  1  0.880881  0.427807  0.285320  1
  Fe  Fe15  1  0.817712  0.752823  0.297330  1
  Fe  Fe16  1  0.214214  0.094474  0.285320  1
  Fe  Fe17  1  0.151046  0.419490  0.297330  1
  Fe  Fe18  1  0.484379  0.086156  0.297330  1
  Fe  Fe19  1  0.780429  0.556622  0.351918  1
  Fe  Fe20  1  0.113762  0.223289  0.351918  1
  Fe  Fe21  1  0.238285  0.570726  0.325206  1
  Fe  Fe22  1  0.447095  0.889955  0.351918  1
  Fe  Fe23  1  0.571618  0.237393  0.325206  1
  Fe  Fe24  1  0.508231  0.563959  0.339203  1
  Fe  Fe25  1  0.904952  0.904060  0.325206  1
  Fe  Fe26  1  0.841564  0.230626  0.339203  1
  Fe  Fe27  1  0.174897  0.897292  0.339203  1
  Fe  Fe28  1  0.902454  0.724666  0.349635  1
  Fe  Fe29  1  0.235787  0.391333  0.349635  1
  Fe  Fe30  1  0.358034  0.739949  0.323560  1
  Fe  Fe31  1  0.569121  0.058000  0.349635  1
  Fe  Fe32  1  0.691367  0.406615  0.323560  1
  Fe  Fe33  1  0.630897  0.731207  0.336802  1
  Fe  Fe34  1  0.024701  0.073282  0.323560  1
  Fe  Fe35  1  0.964230  0.397873  0.336802  1
  Fe  Fe36  1  0.297564  0.064540  0.336802  1
  Fe  Fe37  1  0.591668  0.534444  0.392256  1
  Fe  Fe38  1  0.925001  0.201110  0.392256  1
  Fe  Fe39  1  0.050443  0.549058  0.365308  1
  Fe  Fe40  1  0.258334  0.867777  0.392256  1
  Fe  Fe41  1  0.383777  0.215725  0.365308  1
  Fe  Fe42  1  0.320710  0.541746  0.378730  1
  Fe  Fe43  1  0.717110  0.882392  0.365308  1
  Fe  Fe44  1  0.654043  0.208413  0.378730  1
  Fe  Fe45  1  0.987377  0.875080  0.378730  1
  Fe  Fe46  1  0.714602  0.702186  0.389868  1
  Fe  Fe47  1  0.047936  0.368852  0.389868  1
  Fe  Fe48  1  0.171973  0.716809  0.363005  1
  Fe  Fe49  1  0.381269  0.035519  0.389868  1
  Fe  Fe50  1  0.505307  0.383475  0.363005  1
  Fe  Fe51  1  0.442791  0.710064  0.376559  1
  Fe  Fe52  1  0.838640  0.050142  0.363005  1
  Fe  Fe53  1  0.776124  0.376731  0.376559  1
  Fe  Fe54  1  0.109458  0.043398  0.376559  1
  Fe  Fe55  1  0.404497  0.512094  0.432281  1
  Fe  Fe56  1  0.737831  0.178760  0.432281  1
  Fe  Fe57  1  0.862935  0.526957  0.405534  1
  Fe  Fe58  1  0.071164  0.845427  0.432281  1
  Fe  Fe59  1  0.196268  0.193624  0.405534  1
  Fe  Fe60  1  0.133698  0.519457  0.418903  1
  Fe  Fe61  1  0.529601  0.860291  0.405534  1
  Fe  Fe62  1  0.467031  0.186124  0.418903  1
  Fe  Fe63  1  0.800364  0.852790  0.418903  1
  Fe  Fe64  1  0.526961  0.680126  0.430002  1
  Fe  Fe65  1  0.860295  0.346793  0.430002  1
  Fe  Fe66  1  0.985333  0.694835  0.403191  1
  Fe  Fe67  1  0.193628  0.013459  0.430002  1
  Fe  Fe68  1  0.318666  0.361502  0.403191  1
  Fe  Fe69  1  0.256022  0.687437  0.416580  1
  Fe  Fe70  1  0.651999  0.028168  0.403191  1
  Fe  Fe71  1  0.589356  0.354104  0.416580  1
  Fe  Fe72  1  0.922689  0.020771  0.416580  1
  Fe  Fe73  1  0.217299  0.489846  0.472433  1
  Fe  Fe74  1  0.550632  0.156513  0.472433  1
  Fe  Fe75  1  0.675406  0.504701  0.445706  1
  Fe  Fe76  1  0.883966  0.823180  0.472433  1
  Fe  Fe77  1  0.008739  0.171368  0.445706  1
  Fe  Fe78  1  0.946405  0.497272  0.459060  1
  Fe  Fe79  1  0.342073  0.838035  0.445706  1
  Fe  Fe80  1  0.279738  0.163938  0.459060  1
  Fe  Fe81  1  0.613072  0.830605  0.459060  1
  Fe  Fe82  1  0.339734  0.657789  0.470111  1
  Fe  Fe83  1  0.673067  0.324456  0.470111  1
  Fe  Fe84  1  0.797962  0.672614  0.443372  1
  Fe  Fe85  1  0.006400  0.991122  0.470111  1
  Fe  Fe86  1  0.131295  0.339281  0.443372  1
  Fe  Fe87  1  0.068868  0.665213  0.456728  1
  Fe  Fe88  1  0.464629  0.005947  0.443372  1
  Fe  Fe89  1  0.402202  0.331879  0.456728  1
  Fe  Fe90  1  0.735535  0.998546  0.456728  1
  Fe  Fe91  1  0.030029  0.467591  0.512566  1
  Fe  Fe92  1  0.363362  0.134258  0.512566  1
  Fe  Fe93  1  0.488159  0.482427  0.485816  1
  Fe  Fe94  1  0.696695  0.800925  0.512566  1
  Fe  Fe95  1  0.821492  0.149093  0.485816  1
  Fe  Fe96  1  0.759067  0.475018  0.499200  1
  Fe  Fe97  1  0.154825  0.815760  0.485816  1
  Fe  Fe98  1  0.092400  0.141684  0.499200  1
  Fe  Fe99  1  0.425734  0.808351  0.499200  1
  Fe  Fe100  1  0.152489  0.635558  0.510257  1
  Fe  Fe101  1  0.485822  0.302225  0.510257  1
  Fe  Fe102  1  0.610619  0.650393  0.483507  1
  Fe  Fe103  1  0.819156  0.968891  0.510257  1
  Fe  Fe104  1  0.943952  0.317060  0.483507  1
  Fe  Fe105  1  0.881581  0.642967  0.496873  1
  Fe  Fe106  1  0.277286  0.983727  0.483507  1
  Fe  Fe107  1  0.214914  0.309634  0.496873  1
  Fe  Fe108  1  0.548247  0.976300  0.496873  1
  Fe  Fe109  1  0.842686  0.445371  0.552701  1
  Fe  Fe110  1  0.176019  0.112037  0.552701  1
  Fe  Fe111  1  0.300914  0.460196  0.525962  1
  Fe  Fe112  1  0.509353  0.778704  0.552701  1
  Fe  Fe113  1  0.634247  0.126862  0.525962  1
  Fe  Fe114  1  0.571779  0.452772  0.539345  1
  Fe  Fe115  1  0.967581  0.793529  0.525962  1
  Fe  Fe116  1  0.905113  0.119439  0.539345  1
  Fe  Fe117  1  0.238446  0.786105  0.539345  1
  Fe  Fe118  1  0.965242  0.613283  0.550367  1
  Fe  Fe119  1  0.298575  0.279950  0.550367  1
  Fe  Fe120  1  0.423349  0.628138  0.523640  1
  Fe  Fe121  1  0.631908  0.946617  0.550367  1
  Fe  Fe122  1  0.756682  0.294805  0.523640  1
  Fe  Fe123  1  0.694243  0.620713  0.537013  1
  Fe  Fe124  1  0.090015  0.961472  0.523640  1
  Fe  Fe125  1  0.027576  0.287380  0.537013  1
  Fe  Fe126  1  0.360909  0.954046  0.537013  1
  Fe  Fe127  1  0.655315  0.423150  0.592882  1
  Fe  Fe128  1  0.988648  0.089816  0.592882  1
  Fe  Fe129  1  0.113686  0.437859  0.566071  1
  Fe  Fe130  1  0.321982  0.756483  0.592882  1
  Fe  Fe131  1  0.447020  0.104525  0.566071  1
  Fe  Fe132  1  0.384625  0.430547  0.579493  1
  Fe  Fe133  1  0.780353  0.771192  0.566071  1
  Fe  Fe134  1  0.717959  0.097214  0.579493  1
  Fe  Fe135  1  0.051292  0.763881  0.579493  1
  Fe  Fe136  1  0.777713  0.591027  0.590540  1
  Fe  Fe137  1  0.111046  0.257694  0.590540  1
  Fe  Fe138  1  0.236150  0.605891  0.563792  1
  Fe  Fe139  1  0.444380  0.924360  0.590540  1
  Fe  Fe140  1  0.569484  0.272558  0.563792  1
  Fe  Fe141  1  0.506950  0.598528  0.577170  1
  Fe  Fe142  1  0.902817  0.939224  0.563792  1
  Fe  Fe143  1  0.840283  0.265194  0.577170  1
  Fe  Fe144  1  0.173617  0.931861  0.577170  1
  Fe  Fe145  1  0.468674  0.401176  0.633068  1
  Fe  Fe146  1  0.802008  0.067843  0.633068  1
  Fe  Fe147  1  0.926045  0.415799  0.606205  1
  Fe  Fe148  1  0.135341  0.734509  0.633068  1
  Fe  Fe149  1  0.259379  0.082466  0.606205  1
  Fe  Fe150  1  0.197857  0.407920  0.619514  1
  Fe  Fe151  1  0.592712  0.749132  0.606205  1
  Fe  Fe152  1  0.531190  0.074587  0.619514  1
  Fe  Fe153  1  0.864523  0.741254  0.619514  1
  Fe  Fe154  1  0.590204  0.568926  0.630765  1
  Fe  Fe155  1  0.923538  0.235593  0.630765  1
  Fe  Fe156  1  0.048980  0.583541  0.603817  1
  Fe  Fe157  1  0.256871  0.902260  0.630765  1
  Fe  Fe158  1  0.382313  0.250208  0.603817  1
  Fe  Fe159  1  0.319938  0.576238  0.617343  1
  Fe  Fe160  1  0.715647  0.916874  0.603817  1
  Fe  Fe161  1  0.653271  0.242905  0.617343  1
  Fe  Fe162  1  0.986604  0.909572  0.617343  1
  Fe  Fe163  1  0.282614  0.378036  0.672513  1
  Fe  Fe164  1  0.615947  0.044702  0.672513  1
  Fe  Fe165  1  0.738194  0.393318  0.646438  1
  Fe  Fe166  1  0.949280  0.711369  0.672513  1
  Fe  Fe167  1  0.071527  0.059985  0.646438  1
  Fe  Fe168  1  0.009751  0.386778  0.659271  1
  Fe  Fe169  1  0.404860  0.726652  0.646438  1
  Fe  Fe170  1  0.343084  0.053445  0.659271  1
  Fe  Fe171  1  0.676417  0.720111  0.659271  1
  Fe  Fe172  1  0.402363  0.547258  0.670867  1
  Fe  Fe173  1  0.735696  0.213925  0.670867  1
  Fe  Fe174  1  0.860219  0.561363  0.644155  1
  Fe  Fe175  1  0.069029  0.880592  0.670867  1
  Fe  Fe176  1  0.193552  0.228029  0.644155  1
  Fe  Fe177  1  0.132417  0.554026  0.656870  1
  Fe  Fe178  1  0.526886  0.894696  0.644155  1
  Fe  Fe179  1  0.465750  0.220692  0.656870  1
  Fe  Fe180  1  0.799084  0.887359  0.656870  1
  Fe  Fe181  1  0.093100  0.356844  0.710753  1
  Fe  Fe182  1  0.426434  0.023511  0.710753  1
  Fe  Fe183  1  0.550144  0.371875  0.686564  1
  Fe  Fe184  1  0.759767  0.690177  0.710753  1
  Fe  Fe185  1  0.883477  0.038541  0.686564  1
  Fe  Fe186  1  0.822935  0.365162  0.698743  1
  Fe  Fe187  1  0.216811  0.705208  0.686564  1
  Fe  Fe188  1  0.156269  0.031828  0.698743  1
  Fe  Fe189  1  0.489602  0.698495  0.698743  1
  Fe  Fe190  1  0.211556  0.523302  0.708394  1
  Fe  Fe191  1  0.544890  0.189968  0.708394  1
  Fe  Fe192  1  0.672044  0.539098  0.683841  1
  Fe  Fe193  1  0.878223  0.856635  0.708394  1
  Fe  Fe194  1  0.005377  0.205765  0.683841  1
  Fe  Fe195  1  0.943965  0.532738  0.696824  1
  Fe  Fe196  1  0.338710  0.872432  0.683841  1
  Fe  Fe197  1  0.277298  0.199405  0.696824  1
  Fe  Fe198  1  0.610631  0.866072  0.696824  1
