# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30264154
_cell_length_b   12.73740657
_cell_length_c   46.61121290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.86796865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe198
_cell_volume   5467.49822614
_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  0.968475  0.578953  0.312100  1
  Fe  Fe2  1  0.301809  0.245619  0.312100  1
  Fe  Fe3  1  0.428784  0.594807  0.287549  1
  Fe  Fe4  1  0.635142  0.912286  0.312100  1
  Fe  Fe5  1  0.762117  0.261474  0.287549  1
  Fe  Fe6  1  0.696483  0.585299  0.299124  1
  Fe  Fe7  1  0.095451  0.928141  0.287549  1
  Fe  Fe8  1  0.029816  0.251966  0.299124  1
  Fe  Fe9  1  0.363150  0.918632  0.299124  1
  Fe  Fe10  1  0.090475  0.746176  0.309370  1
  Fe  Fe11  1  0.423808  0.412842  0.309370  1
  Fe  Fe12  1  0.547404  0.761212  0.285188  1
  Fe  Fe13  1  0.757141  0.079509  0.309370  1
  Fe  Fe14  1  0.880737  0.427878  0.285188  1
  Fe  Fe15  1  0.817620  0.752883  0.297198  1
  Fe  Fe16  1  0.214070  0.094545  0.285188  1
  Fe  Fe17  1  0.150954  0.419550  0.297198  1
  Fe  Fe18  1  0.484287  0.086217  0.297198  1
  Fe  Fe19  1  0.780325  0.556697  0.351792  1
  Fe  Fe20  1  0.113659  0.223363  0.351792  1
  Fe  Fe21  1  0.238150  0.570777  0.325088  1
  Fe  Fe22  1  0.446992  0.890030  0.351792  1
  Fe  Fe23  1  0.571483  0.237444  0.325088  1
  Fe  Fe24  1  0.508104  0.564017  0.339066  1
  Fe  Fe25  1  0.904817  0.904110  0.325088  1
  Fe  Fe26  1  0.841437  0.230684  0.339066  1
  Fe  Fe27  1  0.174771  0.897350  0.339066  1
  Fe  Fe28  1  0.902419  0.724721  0.349499  1
  Fe  Fe29  1  0.235752  0.391388  0.349499  1
  Fe  Fe30  1  0.357991  0.740007  0.323445  1
  Fe  Fe31  1  0.569086  0.058055  0.349499  1
  Fe  Fe32  1  0.691324  0.406674  0.323445  1
  Fe  Fe33  1  0.630824  0.731284  0.336665  1
  Fe  Fe34  1  0.024658  0.073341  0.323445  1
  Fe  Fe35  1  0.964157  0.397951  0.336665  1
  Fe  Fe36  1  0.297491  0.064618  0.336665  1
  Fe  Fe37  1  0.591629  0.534492  0.392124  1
  Fe  Fe38  1  0.924962  0.201159  0.392124  1
  Fe  Fe39  1  0.050366  0.549112  0.365180  1
  Fe  Fe40  1  0.258295  0.867826  0.392124  1
  Fe  Fe41  1  0.383699  0.215778  0.365180  1
  Fe  Fe42  1  0.320657  0.541792  0.378602  1
  Fe  Fe43  1  0.717032  0.882445  0.365180  1
  Fe  Fe44  1  0.653991  0.208459  0.378602  1
  Fe  Fe45  1  0.987324  0.875125  0.378602  1
  Fe  Fe46  1  0.714613  0.702243  0.389734  1
  Fe  Fe47  1  0.047946  0.368909  0.389734  1
  Fe  Fe48  1  0.171949  0.716865  0.362876  1
  Fe  Fe49  1  0.381280  0.035576  0.389734  1
  Fe  Fe50  1  0.505282  0.383532  0.362876  1
  Fe  Fe51  1  0.442796  0.710112  0.376428  1
  Fe  Fe52  1  0.838615  0.050198  0.362876  1
  Fe  Fe53  1  0.776129  0.376779  0.376428  1
  Fe  Fe54  1  0.109462  0.043446  0.376428  1
  Fe  Fe55  1  0.404523  0.512132  0.432149  1
  Fe  Fe56  1  0.737856  0.178799  0.432149  1
  Fe  Fe57  1  0.862910  0.527006  0.405403  1
  Fe  Fe58  1  0.071189  0.845466  0.432149  1
  Fe  Fe59  1  0.196244  0.193673  0.405403  1
  Fe  Fe60  1  0.133701  0.519500  0.418771  1
  Fe  Fe61  1  0.529577  0.860340  0.405403  1
  Fe  Fe62  1  0.467034  0.186166  0.418771  1
  Fe  Fe63  1  0.800368  0.852833  0.418771  1
  Fe  Fe64  1  0.527043  0.680167  0.429867  1
  Fe  Fe65  1  0.860376  0.346834  0.429867  1
  Fe  Fe66  1  0.985368  0.694881  0.403058  1
  Fe  Fe67  1  0.193710  0.013501  0.429867  1
  Fe  Fe68  1  0.318701  0.361548  0.403058  1
  Fe  Fe69  1  0.256083  0.687481  0.416446  1
  Fe  Fe70  1  0.652034  0.028214  0.403058  1
  Fe  Fe71  1  0.589416  0.354147  0.416446  1
  Fe  Fe72  1  0.922749  0.020814  0.416446  1
  Fe  Fe73  1  0.217388  0.489877  0.472297  1
  Fe  Fe74  1  0.550721  0.156544  0.472297  1
  Fe  Fe75  1  0.675451  0.504739  0.445572  1
  Fe  Fe76  1  0.884055  0.823211  0.472297  1
  Fe  Fe77  1  0.008785  0.171405  0.445572  1
  Fe  Fe78  1  0.946471  0.497306  0.458925  1
  Fe  Fe79  1  0.342118  0.838072  0.445572  1
  Fe  Fe80  1  0.279805  0.163973  0.458925  1
  Fe  Fe81  1  0.613138  0.830640  0.458925  1
  Fe  Fe82  1  0.339880  0.657822  0.469973  1
  Fe  Fe83  1  0.673214  0.324489  0.469973  1
  Fe  Fe84  1  0.798062  0.672654  0.443235  1
  Fe  Fe85  1  0.006547  0.991155  0.469973  1
  Fe  Fe86  1  0.131396  0.339321  0.443235  1
  Fe  Fe87  1  0.068993  0.665248  0.456590  1
  Fe  Fe88  1  0.464729  0.005987  0.443235  1
  Fe  Fe89  1  0.402326  0.331914  0.456590  1
  Fe  Fe90  1  0.735659  0.998581  0.456590  1
  Fe  Fe91  1  0.030184  0.467614  0.512428  1
  Fe  Fe92  1  0.363517  0.134281  0.512428  1
  Fe  Fe93  1  0.488270  0.482455  0.485680  1
  Fe  Fe94  1  0.696850  0.800948  0.512428  1
  Fe  Fe95  1  0.821603  0.149122  0.485680  1
  Fe  Fe96  1  0.759201  0.475043  0.499063  1
  Fe  Fe97  1  0.154937  0.815788  0.485680  1
  Fe  Fe98  1  0.092534  0.141710  0.499063  1
  Fe  Fe99  1  0.425867  0.808377  0.499063  1
  Fe  Fe100  1  0.152701  0.635583  0.510115  1
  Fe  Fe101  1  0.486035  0.302249  0.510115  1
  Fe  Fe102  1  0.610788  0.650423  0.483367  1
  Fe  Fe103  1  0.819368  0.968916  0.510115  1
  Fe  Fe104  1  0.944121  0.317090  0.483367  1
  Fe  Fe105  1  0.881771  0.642994  0.496732  1
  Fe  Fe106  1  0.277454  0.983757  0.483367  1
  Fe  Fe107  1  0.215104  0.309661  0.496732  1
  Fe  Fe108  1  0.548437  0.976328  0.496732  1
  Fe  Fe109  1  0.842909  0.445384  0.552560  1
  Fe  Fe110  1  0.176242  0.112050  0.552560  1
  Fe  Fe111  1  0.301091  0.460216  0.525822  1
  Fe  Fe112  1  0.509576  0.778717  0.552560  1
  Fe  Fe113  1  0.634424  0.126882  0.525822  1
  Fe  Fe114  1  0.571979  0.452790  0.539205  1
  Fe  Fe115  1  0.967758  0.793549  0.525822  1
  Fe  Fe116  1  0.905312  0.119457  0.539205  1
  Fe  Fe117  1  0.238645  0.786123  0.539205  1
  Fe  Fe118  1  0.965520  0.613299  0.550223  1
  Fe  Fe119  1  0.298853  0.279966  0.550223  1
  Fe  Fe120  1  0.423583  0.628160  0.523498  1
  Fe  Fe121  1  0.632187  0.946632  0.550223  1
  Fe  Fe122  1  0.756917  0.294827  0.523498  1
  Fe  Fe123  1  0.694500  0.620731  0.536870  1
  Fe  Fe124  1  0.090250  0.961494  0.523498  1
  Fe  Fe125  1  0.027833  0.287398  0.536870  1
  Fe  Fe126  1  0.361167  0.954065  0.536870  1
  Fe  Fe127  1  0.655604  0.423157  0.592738  1
  Fe  Fe128  1  0.988937  0.089823  0.592738  1
  Fe  Fe129  1  0.113928  0.437870  0.565928  1
  Fe  Fe130  1  0.322270  0.756490  0.592738  1
  Fe  Fe131  1  0.447262  0.104537  0.565928  1
  Fe  Fe132  1  0.384889  0.430557  0.579350  1
  Fe  Fe133  1  0.780595  0.771204  0.565928  1
  Fe  Fe134  1  0.718222  0.097224  0.579350  1
  Fe  Fe135  1  0.051555  0.763890  0.579350  1
  Fe  Fe136  1  0.778061  0.591031  0.590393  1
  Fe  Fe137  1  0.111394  0.257698  0.590393  1
  Fe  Fe138  1  0.236449  0.605905  0.563647  1
  Fe  Fe139  1  0.444728  0.924365  0.590393  1
  Fe  Fe140  1  0.569782  0.272572  0.563647  1
  Fe  Fe141  1  0.507270  0.598538  0.577024  1
  Fe  Fe142  1  0.903115  0.939239  0.563647  1
  Fe  Fe143  1  0.840604  0.265205  0.577024  1
  Fe  Fe144  1  0.173937  0.931871  0.577024  1
  Fe  Fe145  1  0.469023  0.401173  0.632919  1
  Fe  Fe146  1  0.802356  0.067839  0.632919  1
  Fe  Fe147  1  0.926358  0.415795  0.606061  1
  Fe  Fe148  1  0.135689  0.734506  0.632919  1
  Fe  Fe149  1  0.259692  0.082462  0.606061  1
  Fe  Fe150  1  0.198176  0.407925  0.619368  1
  Fe  Fe151  1  0.593025  0.749128  0.606061  1
  Fe  Fe152  1  0.531509  0.074592  0.619368  1
  Fe  Fe153  1  0.864842  0.741259  0.619368  1
  Fe  Fe154  1  0.590606  0.568926  0.630615  1
  Fe  Fe155  1  0.923939  0.235593  0.630615  1
  Fe  Fe156  1  0.049343  0.583545  0.603671  1
  Fe  Fe157  1  0.257272  0.902259  0.630615  1
  Fe  Fe158  1  0.382676  0.250212  0.603671  1
  Fe  Fe159  1  0.320314  0.576246  0.617193  1
  Fe  Fe160  1  0.716009  0.916879  0.603671  1
  Fe  Fe161  1  0.653647  0.242912  0.617193  1
  Fe  Fe162  1  0.986980  0.909579  0.617193  1
  Fe  Fe163  1  0.282980  0.378030  0.672350  1
  Fe  Fe164  1  0.616313  0.044697  0.672350  1
  Fe  Fe165  1  0.738552  0.393316  0.646296  1
  Fe  Fe166  1  0.949647  0.711364  0.672350  1
  Fe  Fe167  1  0.071885  0.059983  0.646296  1
  Fe  Fe168  1  0.010147  0.386753  0.659130  1
  Fe  Fe169  1  0.405219  0.726650  0.646296  1
  Fe  Fe170  1  0.343481  0.053420  0.659130  1
  Fe  Fe171  1  0.676814  0.720087  0.659130  1
  Fe  Fe172  1  0.402821  0.547261  0.670707  1
  Fe  Fe173  1  0.736155  0.213927  0.670707  1
  Fe  Fe174  1  0.860646  0.561341  0.644003  1
  Fe  Fe175  1  0.069488  0.880594  0.670707  1
  Fe  Fe176  1  0.193979  0.228008  0.644003  1
  Fe  Fe177  1  0.132867  0.554021  0.656729  1
  Fe  Fe178  1  0.527312  0.894674  0.644003  1
  Fe  Fe179  1  0.466201  0.220687  0.656729  1
  Fe  Fe180  1  0.799534  0.887354  0.656729  1
  Fe  Fe181  1  0.093568  0.356826  0.710607  1
  Fe  Fe182  1  0.426901  0.023493  0.710607  1
  Fe  Fe183  1  0.550497  0.371862  0.686425  1
  Fe  Fe184  1  0.760234  0.690159  0.710607  1
  Fe  Fe185  1  0.883830  0.038529  0.686425  1
  Fe  Fe186  1  0.823351  0.365154  0.698597  1
  Fe  Fe187  1  0.217163  0.705195  0.686425  1
  Fe  Fe188  1  0.156684  0.031821  0.698597  1
  Fe  Fe189  1  0.490018  0.698488  0.698597  1
  Fe  Fe190  1  0.212187  0.523230  0.708246  1
  Fe  Fe191  1  0.545521  0.189897  0.708246  1
  Fe  Fe192  1  0.672496  0.539085  0.683695  1
  Fe  Fe193  1  0.878854  0.856564  0.708246  1
  Fe  Fe194  1  0.005829  0.205752  0.683695  1
  Fe  Fe195  1  0.944488  0.532739  0.696671  1
  Fe  Fe196  1  0.339163  0.872418  0.683695  1
  Fe  Fe197  1  0.277822  0.199405  0.696671  1
  Fe  Fe198  1  0.611155  0.866072  0.696671  1
