# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.43634245
_cell_length_b   11.40122453
_cell_length_c   46.10141020
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.57764604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   5671.38821111
_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  0.994440  0.869974  0.310153  1
  Fe  Fe2  1  0.661106  0.869974  0.310153  1
  Fe  Fe3  1  0.586379  0.388908  0.299207  1
  Fe  Fe4  1  0.327773  0.869974  0.310153  1
  Fe  Fe5  1  0.253045  0.388908  0.299207  1
  Fe  Fe6  1  0.919712  0.388908  0.299207  1
  Fe  Fe7  1  0.371456  0.114350  0.316022  1
  Fe  Fe8  1  0.038123  0.114350  0.316022  1
  Fe  Fe9  1  0.956039  0.629248  0.304199  1
  Fe  Fe10  1  0.704790  0.114350  0.316022  1
  Fe  Fe11  1  0.622706  0.629248  0.304199  1
  Fe  Fe12  1  0.289373  0.629248  0.304199  1
  Fe  Fe13  1  0.810801  0.825162  0.333472  1
  Fe  Fe14  1  0.477468  0.825162  0.333472  1
  Fe  Fe15  1  0.402138  0.349809  0.321939  1
  Fe  Fe16  1  0.144135  0.825162  0.333472  1
  Fe  Fe17  1  0.068805  0.349809  0.321939  1
  Fe  Fe18  1  0.735472  0.349809  0.321939  1
  Fe  Fe19  1  0.182266  0.061397  0.339415  1
  Fe  Fe20  1  0.848933  0.061397  0.339415  1
  Fe  Fe21  1  0.773233  0.587868  0.327814  1
  Fe  Fe22  1  0.515599  0.061397  0.339415  1
  Fe  Fe23  1  0.439899  0.587868  0.327814  1
  Fe  Fe24  1  0.106566  0.587868  0.327814  1
  Fe  Fe25  1  0.625142  0.764436  0.358435  1
  Fe  Fe26  1  0.291808  0.764436  0.358435  1
  Fe  Fe27  1  0.218192  0.294585  0.347947  1
  Fe  Fe28  1  0.958475  0.764436  0.358435  1
  Fe  Fe29  1  0.884859  0.294585  0.347947  1
  Fe  Fe30  1  0.551525  0.294585  0.347947  1
  Fe  Fe31  1  0.995693  1.000691  0.364367  1
  Fe  Fe32  1  0.662360  1.000691  0.364367  1
  Fe  Fe33  1  0.587594  0.528294  0.352605  1
  Fe  Fe34  1  0.329026  1.000691  0.364367  1
  Fe  Fe35  1  0.254261  0.528294  0.352605  1
  Fe  Fe36  1  0.920927  0.528294  0.352605  1
  Fe  Fe37  1  0.439974  0.709761  0.382255  1
  Fe  Fe38  1  0.106641  0.709761  0.382255  1
  Fe  Fe39  1  0.031785  0.236762  0.370566  1
  Fe  Fe40  1  0.773308  0.709761  0.382255  1
  Fe  Fe41  1  0.698452  0.236762  0.370566  1
  Fe  Fe42  1  0.365118  0.236762  0.370566  1
  Fe  Fe43  1  0.810276  0.945368  0.388254  1
  Fe  Fe44  1  0.476942  0.945368  0.388254  1
  Fe  Fe45  1  0.403691  0.474236  0.376646  1
  Fe  Fe46  1  0.143609  0.945368  0.388254  1
  Fe  Fe47  1  0.070358  0.474236  0.376646  1
  Fe  Fe48  1  0.737024  0.474236  0.376646  1
  Fe  Fe49  1  0.254777  0.652536  0.406921  1
  Fe  Fe50  1  0.921444  0.652536  0.406921  1
  Fe  Fe51  1  0.846716  0.179637  0.395168  1
  Fe  Fe52  1  0.588111  0.652536  0.406921  1
  Fe  Fe53  1  0.513382  0.179637  0.395168  1
  Fe  Fe54  1  0.180049  0.179637  0.395168  1
  Fe  Fe55  1  0.624661  0.888019  0.412864  1
  Fe  Fe56  1  0.291328  0.888019  0.412864  1
  Fe  Fe57  1  0.217338  0.416292  0.401040  1
  Fe  Fe58  1  0.957995  0.888019  0.412864  1
  Fe  Fe59  1  0.884005  0.416292  0.401040  1
  Fe  Fe60  1  0.550671  0.416292  0.401040  1
  Fe  Fe61  1  0.069188  0.596235  0.430998  1
  Fe  Fe62  1  0.735855  0.596235  0.430998  1
  Fe  Fe63  1  0.661236  0.123725  0.418998  1
  Fe  Fe64  1  0.402522  0.596235  0.430998  1
  Fe  Fe65  1  0.327903  0.123725  0.418998  1
  Fe  Fe66  1  0.994570  0.123725  0.418998  1
  Fe  Fe67  1  0.439423  0.831940  0.437013  1
  Fe  Fe68  1  0.106089  0.831940  0.437013  1
  Fe  Fe69  1  0.031987  0.360041  0.425118  1
  Fe  Fe70  1  0.772756  0.831940  0.437013  1
  Fe  Fe71  1  0.698654  0.360041  0.425118  1
  Fe  Fe72  1  0.365320  0.360041  0.425118  1
  Fe  Fe73  1  0.883627  0.539222  0.455360  1
  Fe  Fe74  1  0.550294  0.539222  0.455360  1
  Fe  Fe75  1  0.475979  0.067030  0.443353  1
  Fe  Fe76  1  0.216961  0.539222  0.455360  1
  Fe  Fe77  1  0.142646  0.067030  0.443353  1
  Fe  Fe78  1  0.809313  0.067030  0.443353  1
  Fe  Fe79  1  0.253871  0.775040  0.461378  1
  Fe  Fe80  1  0.920538  0.775040  0.461378  1
  Fe  Fe81  1  0.846337  0.303047  0.449372  1
  Fe  Fe82  1  0.587204  0.775040  0.461378  1
  Fe  Fe83  1  0.513004  0.303047  0.449372  1
  Fe  Fe84  1  0.179670  0.303047  0.449372  1
  Fe  Fe85  1  0.698090  0.482676  0.479536  1
  Fe  Fe86  1  0.364757  0.482676  0.479536  1
  Fe  Fe87  1  0.290579  0.010683  0.467492  1
  Fe  Fe88  1  0.031423  0.482676  0.479536  1
  Fe  Fe89  1  0.957246  0.010683  0.467492  1
  Fe  Fe90  1  0.623913  0.010683  0.467492  1
  Fe  Fe91  1  0.068435  0.718539  0.485589  1
  Fe  Fe92  1  0.735101  0.718539  0.485589  1
  Fe  Fe93  1  0.660970  0.246613  0.473571  1
  Fe  Fe94  1  0.401768  0.718539  0.485589  1
  Fe  Fe95  1  0.327636  0.246613  0.473571  1
  Fe  Fe96  1  0.994303  0.246613  0.473571  1
  Fe  Fe97  1  0.512645  0.426007  0.503800  1
  Fe  Fe98  1  0.179312  0.426007  0.503800  1
  Fe  Fe99  1  0.105198  0.954096  0.491757  1
  Fe  Fe100  1  0.845979  0.426007  0.503800  1
  Fe  Fe101  1  0.771864  0.954096  0.491757  1
  Fe  Fe102  1  0.438531  0.954096  0.491757  1
  Fe  Fe103  1  0.882927  0.661872  0.509837  1
  Fe  Fe104  1  0.549594  0.661872  0.509837  1
  Fe  Fe105  1  0.475479  0.189961  0.497794  1
  Fe  Fe106  1  0.216261  0.661872  0.509837  1
  Fe  Fe107  1  0.142146  0.189961  0.497794  1
  Fe  Fe108  1  0.808813  0.189961  0.497794  1
  Fe  Fe109  1  0.327155  0.369354  0.528023  1
  Fe  Fe110  1  0.993822  0.369354  0.528023  1
  Fe  Fe111  1  0.919690  0.897428  0.516005  1
  Fe  Fe112  1  0.660488  0.369354  0.528023  1
  Fe  Fe113  1  0.586357  0.897428  0.516005  1
  Fe  Fe114  1  0.253023  0.897428  0.516005  1
  Fe  Fe115  1  0.697545  0.605285  0.534102  1
  Fe  Fe116  1  0.364212  0.605285  0.534102  1
  Fe  Fe117  1  0.290035  0.133291  0.522058  1
  Fe  Fe118  1  0.030879  0.605285  0.534102  1
  Fe  Fe119  1  0.956701  0.133291  0.522058  1
  Fe  Fe120  1  0.623368  0.133291  0.522058  1
  Fe  Fe121  1  0.141788  0.312920  0.552222  1
  Fe  Fe122  1  0.808454  0.312920  0.552222  1
  Fe  Fe123  1  0.734254  0.840927  0.540216  1
  Fe  Fe124  1  0.475121  0.312920  0.552222  1
  Fe  Fe125  1  0.400920  0.840927  0.540216  1
  Fe  Fe126  1  0.067587  0.840927  0.540216  1
  Fe  Fe127  1  0.512145  0.548938  0.558241  1
  Fe  Fe128  1  0.178812  0.548938  0.558241  1
  Fe  Fe129  1  0.104497  0.076745  0.546234  1
  Fe  Fe130  1  0.845479  0.548938  0.558241  1
  Fe  Fe131  1  0.771164  0.076745  0.546234  1
  Fe  Fe132  1  0.437831  0.076745  0.546234  1
  Fe  Fe133  1  0.956138  0.255926  0.576476  1
  Fe  Fe134  1  0.622804  0.255926  0.576476  1
  Fe  Fe135  1  0.548702  0.784027  0.564581  1
  Fe  Fe136  1  0.289471  0.255926  0.576476  1
  Fe  Fe137  1  0.215369  0.784027  0.564581  1
  Fe  Fe138  1  0.882035  0.784027  0.564581  1
  Fe  Fe139  1  0.326888  0.492243  0.582596  1
  Fe  Fe140  1  0.993555  0.492243  0.582596  1
  Fe  Fe141  1  0.918936  0.019732  0.570596  1
  Fe  Fe142  1  0.660222  0.492243  0.582596  1
  Fe  Fe143  1  0.585603  0.019732  0.570596  1
  Fe  Fe144  1  0.252270  0.019732  0.570596  1
  Fe  Fe145  1  0.770787  0.199675  0.600554  1
  Fe  Fe146  1  0.437453  0.199675  0.600554  1
  Fe  Fe147  1  0.363463  0.727949  0.588730  1
  Fe  Fe148  1  0.104120  0.199675  0.600554  1
  Fe  Fe149  1  0.030130  0.727949  0.588730  1
  Fe  Fe150  1  0.696797  0.727949  0.588730  1
  Fe  Fe151  1  0.141409  0.436330  0.606426  1
  Fe  Fe152  1  0.808076  0.436330  0.606426  1
  Fe  Fe153  1  0.733347  0.963431  0.594673  1
  Fe  Fe154  1  0.474742  0.436330  0.606426  1
  Fe  Fe155  1  0.400014  0.963431  0.594673  1
  Fe  Fe156  1  0.066681  0.963431  0.594673  1
  Fe  Fe157  1  0.584434  0.141732  0.624948  1
  Fe  Fe158  1  0.251100  0.141732  0.624948  1
  Fe  Fe159  1  0.177849  0.670599  0.613340  1
  Fe  Fe160  1  0.917767  0.141732  0.624948  1
  Fe  Fe161  1  0.844516  0.670599  0.613340  1
  Fe  Fe162  1  0.511182  0.670599  0.613340  1
  Fe  Fe163  1  0.956340  0.379205  0.631028  1
  Fe  Fe164  1  0.623006  0.379205  0.631028  1
  Fe  Fe165  1  0.548150  0.906206  0.619339  1
  Fe  Fe166  1  0.289673  0.379205  0.631028  1
  Fe  Fe167  1  0.214817  0.906206  0.619339  1
  Fe  Fe168  1  0.881484  0.906206  0.619339  1
  Fe  Fe169  1  0.400531  0.087673  0.648988  1
  Fe  Fe170  1  0.067197  0.087673  0.648988  1
  Fe  Fe171  1  0.992432  0.615276  0.637227  1
  Fe  Fe172  1  0.733864  0.087673  0.648988  1
  Fe  Fe173  1  0.659098  0.615276  0.637227  1
  Fe  Fe174  1  0.325765  0.615276  0.637227  1
  Fe  Fe175  1  0.769933  0.321382  0.653647  1
  Fe  Fe176  1  0.436599  0.321382  0.653647  1
  Fe  Fe177  1  0.362983  0.851532  0.643159  1
  Fe  Fe178  1  0.103266  0.321382  0.653647  1
  Fe  Fe179  1  0.029650  0.851532  0.643159  1
  Fe  Fe180  1  0.696316  0.851532  0.643159  1
  Fe  Fe181  1  0.214892  0.028099  0.673779  1
  Fe  Fe182  1  0.881559  0.028099  0.673779  1
  Fe  Fe183  1  0.805859  0.554570  0.662179  1
  Fe  Fe184  1  0.548225  0.028099  0.673779  1
  Fe  Fe185  1  0.472525  0.554570  0.662179  1
  Fe  Fe186  1  0.139192  0.554570  0.662179  1
  Fe  Fe187  1  0.585986  0.266158  0.679655  1
  Fe  Fe188  1  0.252653  0.266158  0.679655  1
  Fe  Fe189  1  0.177323  0.790805  0.668122  1
  Fe  Fe190  1  0.919320  0.266158  0.679655  1
  Fe  Fe191  1  0.843990  0.790805  0.668122  1
  Fe  Fe192  1  0.510657  0.790805  0.668122  1
  Fe  Fe193  1  0.032085  0.986720  0.697395  1
  Fe  Fe194  1  0.698752  0.986720  0.697395  1
  Fe  Fe195  1  0.616668  0.501618  0.685572  1
  Fe  Fe196  1  0.365419  0.986720  0.697395  1
  Fe  Fe197  1  0.283335  0.501618  0.685572  1
  Fe  Fe198  1  0.950002  0.501618  0.685572  1
  Fe  Fe199  1  0.401746  0.227059  0.702386  1
  Fe  Fe200  1  0.068413  0.227059  0.702386  1
  Fe  Fe201  1  0.993685  0.745994  0.691441  1
  Fe  Fe202  1  0.735079  0.227059  0.702386  1
  Fe  Fe203  1  0.660352  0.745994  0.691441  1
  Fe  Fe204  1  0.327018  0.745994  0.691441  1
