# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65496180
_cell_length_b   13.30505065
_cell_length_c   47.13144163
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.10660535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   5128.41781739
_cell_formula_units_Z   204
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  0.546029  0.528291  0.286791  1
  Fe  Fe2  1  0.046029  0.528291  0.286791  1
  Fe  Fe3  1  0.981014  0.872251  0.279327  1
  Fe  Fe4  1  0.128625  0.186745  0.294568  1
  Fe  Fe5  1  0.481014  0.872251  0.279327  1
  Fe  Fe6  1  0.628625  0.186745  0.294568  1
  Fe  Fe7  1  0.815840  0.686719  0.294580  1
  Fe  Fe8  1  0.315840  0.686719  0.294580  1
  Fe  Fe9  1  0.239784  0.028250  0.286811  1
  Fe  Fe10  1  0.648486  0.372059  0.279346  1
  Fe  Fe11  1  0.739784  0.028250  0.286811  1
  Fe  Fe12  1  0.148486  0.372059  0.279346  1
  Fe  Fe13  1  0.290939  0.509159  0.313745  1
  Fe  Fe14  1  0.790939  0.509159  0.313745  1
  Fe  Fe15  1  0.714803  0.846432  0.304064  1
  Fe  Fe16  1  0.875693  0.170664  0.321422  1
  Fe  Fe17  1  0.214803  0.846432  0.304064  1
  Fe  Fe18  1  0.375693  0.170664  0.321422  1
  Fe  Fe19  1  0.552604  0.670548  0.321448  1
  Fe  Fe20  1  0.052604  0.670548  0.321448  1
  Fe  Fe21  1  0.975758  0.009102  0.313769  1
  Fe  Fe22  1  0.389088  0.346466  0.304131  1
  Fe  Fe23  1  0.475758  0.009102  0.313769  1
  Fe  Fe24  1  0.889088  0.346466  0.304131  1
  Fe  Fe25  1  0.034243  0.489435  0.338883  1
  Fe  Fe26  1  0.534243  0.489435  0.338883  1
  Fe  Fe27  1  0.456119  0.830108  0.331214  1
  Fe  Fe28  1  0.619571  0.150497  0.347715  1
  Fe  Fe29  1  0.956119  0.830108  0.331214  1
  Fe  Fe30  1  0.119571  0.150497  0.347715  1
  Fe  Fe31  1  0.288615  0.650450  0.347720  1
  Fe  Fe32  1  0.788615  0.650450  0.347720  1
  Fe  Fe33  1  0.712832  0.989402  0.338892  1
  Fe  Fe34  1  0.131614  0.330033  0.331256  1
  Fe  Fe35  1  0.212832  0.989402  0.338892  1
  Fe  Fe36  1  0.631614  0.330033  0.331256  1
  Fe  Fe37  1  0.777873  0.470617  0.365988  1
  Fe  Fe38  1  0.277873  0.470617  0.365988  1
  Fe  Fe39  1  0.198116  0.810312  0.357104  1
  Fe  Fe40  1  0.360086  0.130268  0.374227  1
  Fe  Fe41  1  0.698116  0.810312  0.357104  1
  Fe  Fe42  1  0.860086  0.130268  0.374227  1
  Fe  Fe43  1  0.027970  0.630263  0.374250  1
  Fe  Fe44  1  0.527970  0.630263  0.374250  1
  Fe  Fe45  1  0.450512  0.970556  0.366019  1
  Fe  Fe46  1  0.869866  0.310265  0.357146  1
  Fe  Fe47  1  0.950512  0.970556  0.366019  1
  Fe  Fe48  1  0.369866  0.310265  0.357146  1
  Fe  Fe49  1  0.519184  0.450582  0.391993  1
  Fe  Fe50  1  0.019184  0.450582  0.391993  1
  Fe  Fe51  1  0.938828  0.789963  0.383512  1
  Fe  Fe52  1  0.100580  0.110785  0.400787  1
  Fe  Fe53  1  0.438828  0.789963  0.383512  1
  Fe  Fe54  1  0.600580  0.110785  0.400787  1
  Fe  Fe55  1  0.768034  0.610757  0.400803  1
  Fe  Fe56  1  0.268034  0.610757  0.400803  1
  Fe  Fe57  1  0.189217  0.950546  0.392013  1
  Fe  Fe58  1  0.608909  0.289934  0.383549  1
  Fe  Fe59  1  0.689217  0.950546  0.392013  1
  Fe  Fe60  1  0.108909  0.289934  0.383549  1
  Fe  Fe61  1  0.259672  0.430604  0.418468  1
  Fe  Fe62  1  0.759672  0.430604  0.418468  1
  Fe  Fe63  1  0.679303  0.770504  0.409702  1
  Fe  Fe64  1  0.840423  0.090661  0.427087  1
  Fe  Fe65  1  0.179303  0.770504  0.409702  1
  Fe  Fe66  1  0.340423  0.090661  0.427087  1
  Fe  Fe67  1  0.508151  0.590650  0.427107  1
  Fe  Fe68  1  0.008151  0.590650  0.427107  1
  Fe  Fe69  1  0.928832  0.930563  0.418494  1
  Fe  Fe70  1  0.349050  0.270455  0.409733  1
  Fe  Fe71  1  0.428832  0.930563  0.418494  1
  Fe  Fe72  1  0.849050  0.270455  0.409733  1
  Fe  Fe73  1  0.999978  0.410751  0.444729  1
  Fe  Fe74  1  0.499978  0.410751  0.444729  1
  Fe  Fe75  1  0.419628  0.750598  0.436070  1
  Fe  Fe76  1  0.580325  0.070766  0.453492  1
  Fe  Fe77  1  0.919628  0.750598  0.436070  1
  Fe  Fe78  1  0.080325  0.070766  0.453492  1
  Fe  Fe79  1  0.248420  0.570742  0.453513  1
  Fe  Fe80  1  0.748420  0.570742  0.453513  1
  Fe  Fe81  1  0.668735  0.910714  0.444754  1
  Fe  Fe82  1  0.088897  0.250566  0.436099  1
  Fe  Fe83  1  0.168735  0.910714  0.444754  1
  Fe  Fe84  1  0.588897  0.250566  0.436099  1
  Fe  Fe85  1  0.740141  0.390807  0.471095  1
  Fe  Fe86  1  0.240141  0.390807  0.471095  1
  Fe  Fe87  1  0.159861  0.730712  0.462335  1
  Fe  Fe88  1  0.320229  0.050845  0.479818  1
  Fe  Fe89  1  0.659861  0.730712  0.462335  1
  Fe  Fe90  1  0.820229  0.050845  0.479818  1
  Fe  Fe91  1  0.988667  0.550821  0.479840  1
  Fe  Fe92  1  0.488667  0.550821  0.479840  1
  Fe  Fe93  1  0.408692  0.890768  0.471120  1
  Fe  Fe94  1  0.828851  0.230680  0.462361  1
  Fe  Fe95  1  0.908692  0.890768  0.471120  1
  Fe  Fe96  1  0.328851  0.230680  0.462361  1
  Fe  Fe97  1  0.480225  0.370873  0.497413  1
  Fe  Fe98  1  0.980225  0.370873  0.497413  1
  Fe  Fe99  1  0.900081  0.710801  0.488677  1
  Fe  Fe100  1  0.060173  0.030938  0.506150  1
  Fe  Fe101  1  0.400081  0.710801  0.488677  1
  Fe  Fe102  1  0.560173  0.030938  0.506150  1
  Fe  Fe103  1  0.728883  0.530910  0.506175  1
  Fe  Fe104  1  0.228883  0.530910  0.506175  1
  Fe  Fe105  1  0.148740  0.870838  0.497439  1
  Fe  Fe106  1  0.568792  0.210773  0.488702  1
  Fe  Fe107  1  0.648740  0.870838  0.497439  1
  Fe  Fe108  1  0.068792  0.210773  0.488702  1
  Fe  Fe109  1  0.220273  0.350942  0.523731  1
  Fe  Fe110  1  0.720273  0.350942  0.523731  1
  Fe  Fe111  1  0.640298  0.690890  0.515012  1
  Fe  Fe112  1  0.800114  0.011030  0.532491  1
  Fe  Fe113  1  0.140298  0.690890  0.515012  1
  Fe  Fe114  1  0.300114  0.011030  0.532491  1
  Fe  Fe115  1  0.469104  0.510998  0.532517  1
  Fe  Fe116  1  0.969104  0.510998  0.532517  1
  Fe  Fe117  1  0.888824  0.850904  0.523757  1
  Fe  Fe118  1  0.308736  0.190865  0.515034  1
  Fe  Fe119  1  0.388824  0.850904  0.523757  1
  Fe  Fe120  1  0.808736  0.190865  0.515034  1
  Fe  Fe121  1  0.960230  0.330997  0.550097  1
  Fe  Fe122  1  0.460230  0.330997  0.550097  1
  Fe  Fe123  1  0.380544  0.670969  0.541339  1
  Fe  Fe124  1  0.540068  0.991144  0.558752  1
  Fe  Fe125  1  0.880544  0.670969  0.541339  1
  Fe  Fe126  1  0.040068  0.991144  0.558752  1
  Fe  Fe127  1  0.209337  0.491113  0.558782  1
  Fe  Fe128  1  0.709337  0.491113  0.558782  1
  Fe  Fe129  1  0.628987  0.830960  0.550123  1
  Fe  Fe130  1  0.048640  0.170945  0.541359  1
  Fe  Fe131  1  0.128987  0.830960  0.550123  1
  Fe  Fe132  1  0.548640  0.170945  0.541359  1
  Fe  Fe133  1  0.700133  0.311148  0.576357  1
  Fe  Fe134  1  0.200133  0.311148  0.576357  1
  Fe  Fe135  1  0.120814  0.651061  0.567744  1
  Fe  Fe136  1  0.279915  0.971256  0.585119  1
  Fe  Fe137  1  0.620814  0.651061  0.567744  1
  Fe  Fe138  1  0.779915  0.971256  0.585119  1
  Fe  Fe139  1  0.949662  0.471207  0.585149  1
  Fe  Fe140  1  0.449662  0.471207  0.585149  1
  Fe  Fe141  1  0.369293  0.811107  0.576384  1
  Fe  Fe142  1  0.788542  0.151049  0.567765  1
  Fe  Fe143  1  0.869293  0.811107  0.576384  1
  Fe  Fe144  1  0.288542  0.151049  0.567765  1
  Fe  Fe145  1  0.439748  0.291165  0.602839  1
  Fe  Fe146  1  0.939748  0.291165  0.602839  1
  Fe  Fe147  1  0.860931  0.630954  0.594048  1
  Fe  Fe148  1  0.020056  0.951777  0.611303  1
  Fe  Fe149  1  0.360931  0.630954  0.594048  1
  Fe  Fe150  1  0.520056  0.951777  0.611303  1
  Fe  Fe151  1  0.690136  0.451748  0.611340  1
  Fe  Fe152  1  0.190136  0.451748  0.611340  1
  Fe  Fe153  1  0.109780  0.791129  0.602859  1
  Fe  Fe154  1  0.528384  0.130926  0.594065  1
  Fe  Fe155  1  0.609780  0.791129  0.602859  1
  Fe  Fe156  1  0.028384  0.130926  0.594065  1
  Fe  Fe157  1  0.178452  0.271155  0.628833  1
  Fe  Fe158  1  0.678452  0.271155  0.628833  1
  Fe  Fe159  1  0.600995  0.611448  0.620601  1
  Fe  Fe160  1  0.759099  0.931446  0.637706  1
  Fe  Fe161  1  0.100995  0.611448  0.620601  1
  Fe  Fe162  1  0.259099  0.931446  0.637706  1
  Fe  Fe163  1  0.430849  0.431399  0.637747  1
  Fe  Fe164  1  0.930849  0.431399  0.637747  1
  Fe  Fe165  1  0.851092  0.771094  0.628864  1
  Fe  Fe166  1  0.268879  0.111443  0.620624  1
  Fe  Fe167  1  0.351092  0.771094  0.628864  1
  Fe  Fe168  1  0.768879  0.111443  0.620624  1
  Fe  Fe169  1  0.916133  0.252309  0.655959  1
  Fe  Fe170  1  0.416133  0.252309  0.655959  1
  Fe  Fe171  1  0.340349  0.591261  0.647132  1
  Fe  Fe172  1  0.497351  0.911678  0.663596  1
  Fe  Fe173  1  0.840349  0.591261  0.647132  1
  Fe  Fe174  1  0.997351  0.911678  0.663596  1
  Fe  Fe175  1  0.172845  0.411603  0.663638  1
  Fe  Fe176  1  0.672845  0.411603  0.663638  1
  Fe  Fe177  1  0.594721  0.752275  0.655969  1
  Fe  Fe178  1  0.009393  0.091214  0.647136  1
  Fe  Fe179  1  0.094721  0.752275  0.655969  1
  Fe  Fe180  1  0.509393  0.091214  0.647136  1
  Fe  Fe181  1  0.653207  0.232609  0.681082  1
  Fe  Fe182  1  0.153207  0.232609  0.681082  1
  Fe  Fe183  1  0.076361  0.571163  0.673403  1
  Fe  Fe184  1  0.239877  0.895245  0.690720  1
  Fe  Fe185  1  0.576361  0.571163  0.673403  1
  Fe  Fe186  1  0.739877  0.895245  0.690720  1
  Fe  Fe187  1  0.914162  0.395279  0.690787  1
  Fe  Fe188  1  0.414162  0.395279  0.690787  1
  Fe  Fe189  1  0.338026  0.732552  0.681106  1
  Fe  Fe190  1  0.753272  0.071047  0.673430  1
  Fe  Fe191  1  0.838026  0.732552  0.681106  1
  Fe  Fe192  1  0.253272  0.071047  0.673430  1
  Fe  Fe193  1  0.389181  0.213461  0.708040  1
  Fe  Fe194  1  0.889181  0.213461  0.708040  1
  Fe  Fe195  1  0.813125  0.554992  0.700272  1
  Fe  Fe196  1  0.980479  0.869652  0.715506  1
  Fe  Fe197  1  0.313125  0.554992  0.700272  1
  Fe  Fe198  1  0.480479  0.869652  0.715506  1
  Fe  Fe199  1  0.647951  0.369460  0.715525  1
  Fe  Fe200  1  0.147951  0.369460  0.715525  1
  Fe  Fe201  1  0.082935  0.713420  0.708060  1
  Fe  Fe202  1  0.500339  0.054966  0.700284  1
  Fe  Fe203  1  0.582935  0.713420  0.708060  1
  Fe  Fe204  1  1.000339  0.054966  0.700284  1
