# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18545727
_cell_length_b   9.77296844
_cell_length_c   45.89244675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.20608055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4554.30539844
_cell_formula_units_Z   168
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  0.356080  0.074397  0.308790  1
  Fe  Fe2  1  0.758827  0.080206  0.299207  1
  Fe  Fe3  1  0.971574  0.054774  0.317860  1
  Fe  Fe4  1  0.356080  0.574397  0.308790  1
  Fe  Fe5  1  0.758827  0.580206  0.299207  1
  Fe  Fe6  1  0.971574  0.554774  0.317860  1
  Fe  Fe7  1  0.370112  0.315542  0.308716  1
  Fe  Fe8  1  0.761090  0.329382  0.299520  1
  Fe  Fe9  1  0.155253  0.349549  0.292221  1
  Fe  Fe10  1  0.370112  0.815542  0.308716  1
  Fe  Fe11  1  0.761090  0.829382  0.299520  1
  Fe  Fe12  1  0.155253  0.849549  0.292221  1
  Fe  Fe13  1  0.186778  0.012793  0.337010  1
  Fe  Fe14  1  0.577998  0.037315  0.327279  1
  Fe  Fe15  1  0.793493  0.987634  0.348685  1
  Fe  Fe16  1  0.186778  0.512793  0.337010  1
  Fe  Fe17  1  0.577998  0.537315  0.327279  1
  Fe  Fe18  1  0.793493  0.487634  0.348685  1
  Fe  Fe19  1  0.187258  0.263357  0.340701  1
  Fe  Fe20  1  0.581557  0.286707  0.327966  1
  Fe  Fe21  1  0.976001  0.303862  0.317704  1
  Fe  Fe22  1  0.187258  0.763357  0.340701  1
  Fe  Fe23  1  0.581557  0.786707  0.327966  1
  Fe  Fe24  1  0.976001  0.803862  0.317704  1
  Fe  Fe25  1  0.006083  0.952812  0.368895  1
  Fe  Fe26  1  0.399982  0.971149  0.358573  1
  Fe  Fe27  1  0.614503  0.931572  0.378573  1
  Fe  Fe28  1  0.006083  0.452812  0.368895  1
  Fe  Fe29  1  0.399982  0.471149  0.358573  1
  Fe  Fe30  1  0.614503  0.431572  0.378573  1
  Fe  Fe31  1  0.008957  0.200904  0.368649  1
  Fe  Fe32  1  0.402648  0.219999  0.358929  1
  Fe  Fe33  1  0.794971  0.237439  0.349084  1
  Fe  Fe34  1  0.008957  0.700904  0.368649  1
  Fe  Fe35  1  0.402648  0.719999  0.358929  1
  Fe  Fe36  1  0.794971  0.737439  0.349084  1
  Fe  Fe37  1  0.828635  0.889016  0.399378  1
  Fe  Fe38  1  0.221419  0.910208  0.388872  1
  Fe  Fe39  1  0.435512  0.869500  0.409381  1
  Fe  Fe40  1  0.828635  0.389016  0.399378  1
  Fe  Fe41  1  0.221419  0.410208  0.388872  1
  Fe  Fe42  1  0.435512  0.369500  0.409381  1
  Fe  Fe43  1  0.828585  0.139203  0.399623  1
  Fe  Fe44  1  0.222148  0.158765  0.389828  1
  Fe  Fe45  1  0.615551  0.181043  0.378777  1
  Fe  Fe46  1  0.828585  0.639203  0.399623  1
  Fe  Fe47  1  0.222148  0.658765  0.389828  1
  Fe  Fe48  1  0.615551  0.681043  0.378777  1
  Fe  Fe49  1  0.649273  0.829671  0.429627  1
  Fe  Fe50  1  0.042330  0.849549  0.419624  1
  Fe  Fe51  1  0.256465  0.808425  0.439859  1
  Fe  Fe52  1  0.649273  0.329671  0.429627  1
  Fe  Fe53  1  0.042330  0.349549  0.419624  1
  Fe  Fe54  1  0.256465  0.308425  0.439859  1
  Fe  Fe55  1  0.649739  0.079382  0.429685  1
  Fe  Fe56  1  0.042771  0.099293  0.419608  1
  Fe  Fe57  1  0.436251  0.119149  0.409518  1
  Fe  Fe58  1  0.649739  0.579382  0.429685  1
  Fe  Fe59  1  0.042771  0.599293  0.419608  1
  Fe  Fe60  1  0.436251  0.619149  0.409518  1
  Fe  Fe61  1  0.470313  0.768271  0.460173  1
  Fe  Fe62  1  0.863315  0.788262  0.450101  1
  Fe  Fe63  1  0.077200  0.747800  0.470404  1
  Fe  Fe64  1  0.470313  0.268271  0.460173  1
  Fe  Fe65  1  0.863315  0.288262  0.450101  1
  Fe  Fe66  1  0.077200  0.247800  0.470404  1
  Fe  Fe67  1  0.470507  0.018155  0.460246  1
  Fe  Fe68  1  0.863462  0.038170  0.450191  1
  Fe  Fe69  1  0.256619  0.058052  0.440152  1
  Fe  Fe70  1  0.470507  0.518155  0.460246  1
  Fe  Fe71  1  0.863462  0.538170  0.450191  1
  Fe  Fe72  1  0.256619  0.558052  0.440152  1
  Fe  Fe73  1  0.291117  0.707182  0.490680  1
  Fe  Fe74  1  0.684136  0.727932  0.480475  1
  Fe  Fe75  1  0.898097  0.687064  0.500814  1
  Fe  Fe76  1  0.291117  0.207182  0.490680  1
  Fe  Fe77  1  0.684136  0.227932  0.480475  1
  Fe  Fe78  1  0.898097  0.187064  0.500814  1
  Fe  Fe79  1  0.291265  0.957020  0.490780  1
  Fe  Fe80  1  0.684290  0.977838  0.480501  1
  Fe  Fe81  1  0.077442  0.997655  0.470411  1
  Fe  Fe82  1  0.291265  0.457020  0.490780  1
  Fe  Fe83  1  0.684290  0.477838  0.480501  1
  Fe  Fe84  1  0.077442  0.497655  0.470411  1
  Fe  Fe85  1  0.111955  0.646252  0.521186  1
  Fe  Fe86  1  0.504980  0.667071  0.510907  1
  Fe  Fe87  1  0.718803  0.626435  0.531276  1
  Fe  Fe88  1  0.111955  0.146252  0.521186  1
  Fe  Fe89  1  0.504980  0.167071  0.510907  1
  Fe  Fe90  1  0.718803  0.126435  0.531276  1
  Fe  Fe91  1  0.112109  0.896159  0.521212  1
  Fe  Fe92  1  0.505128  0.916909  0.511006  1
  Fe  Fe93  1  0.898148  0.937026  0.500873  1
  Fe  Fe94  1  0.112109  0.396159  0.521212  1
  Fe  Fe95  1  0.505128  0.416909  0.511006  1
  Fe  Fe96  1  0.898148  0.437026  0.500873  1
  Fe  Fe97  1  0.932783  0.585921  0.551496  1
  Fe  Fe98  1  0.325738  0.605936  0.541441  1
  Fe  Fe99  1  0.539626  0.566038  0.561534  1
  Fe  Fe100  1  0.932783  0.085921  0.551496  1
  Fe  Fe101  1  0.325738  0.105936  0.541441  1
  Fe  Fe102  1  0.539626  0.066038  0.561534  1
  Fe  Fe103  1  0.932930  0.835828  0.551585  1
  Fe  Fe104  1  0.325932  0.855819  0.541514  1
  Fe  Fe105  1  0.719045  0.876290  0.531283  1
  Fe  Fe106  1  0.932930  0.335828  0.551585  1
  Fe  Fe107  1  0.325932  0.355819  0.541514  1
  Fe  Fe108  1  0.719045  0.376290  0.531283  1
  Fe  Fe109  1  0.753474  0.524797  0.582078  1
  Fe  Fe110  1  0.146506  0.544709  0.572002  1
  Fe  Fe111  1  0.359994  0.504941  0.592169  1
  Fe  Fe112  1  0.753474  0.024797  0.582078  1
  Fe  Fe113  1  0.146506  0.044709  0.572002  1
  Fe  Fe114  1  0.359994  0.004941  0.592169  1
  Fe  Fe115  1  0.753915  0.774542  0.582063  1
  Fe  Fe116  1  0.146972  0.794420  0.572059  1
  Fe  Fe117  1  0.539780  0.815666  0.561828  1
  Fe  Fe118  1  0.753915  0.274542  0.582063  1
  Fe  Fe119  1  0.146972  0.294420  0.572059  1
  Fe  Fe120  1  0.539780  0.315666  0.561828  1
  Fe  Fe121  1  0.574097  0.465326  0.611859  1
  Fe  Fe122  1  0.967660  0.484888  0.602064  1
  Fe  Fe123  1  0.180694  0.443047  0.622910  1
  Fe  Fe124  1  0.574097  0.965326  0.611859  1
  Fe  Fe125  1  0.967660  0.984888  0.602064  1
  Fe  Fe126  1  0.180694  0.943047  0.622910  1
  Fe  Fe127  1  0.574826  0.713882  0.612814  1
  Fe  Fe128  1  0.967610  0.735074  0.602309  1
  Fe  Fe129  1  0.360733  0.754590  0.592306  1
  Fe  Fe130  1  0.574826  0.213882  0.612814  1
  Fe  Fe131  1  0.967610  0.235074  0.602309  1
  Fe  Fe132  1  0.360733  0.254590  0.592306  1
  Fe  Fe133  1  0.393597  0.404091  0.642757  1
  Fe  Fe134  1  0.787288  0.423187  0.633038  1
  Fe  Fe135  1  0.001274  0.386652  0.652603  1
  Fe  Fe136  1  0.393597  0.904091  0.642757  1
  Fe  Fe137  1  0.787288  0.923187  0.633038  1
  Fe  Fe138  1  0.001274  0.886652  0.652603  1
  Fe  Fe139  1  0.396263  0.652941  0.643113  1
  Fe  Fe140  1  0.790162  0.671279  0.632792  1
  Fe  Fe141  1  0.181742  0.692519  0.623114  1
  Fe  Fe142  1  0.396263  0.152941  0.643113  1
  Fe  Fe143  1  0.790162  0.171279  0.632792  1
  Fe  Fe144  1  0.181742  0.192519  0.623114  1
  Fe  Fe145  1  0.214688  0.337384  0.673721  1
  Fe  Fe146  1  0.608987  0.360733  0.660986  1
  Fe  Fe147  1  0.820244  0.320228  0.683983  1
  Fe  Fe148  1  0.214688  0.837384  0.673721  1
  Fe  Fe149  1  0.608987  0.860733  0.660986  1
  Fe  Fe150  1  0.820244  0.820228  0.683983  1
  Fe  Fe151  1  0.218247  0.586775  0.674407  1
  Fe  Fe152  1  0.609467  0.611297  0.664677  1
  Fe  Fe153  1  0.002752  0.636456  0.653001  1
  Fe  Fe154  1  0.218247  0.086775  0.674407  1
  Fe  Fe155  1  0.609467  0.111297  0.664677  1
  Fe  Fe156  1  0.002752  0.136456  0.653001  1
  Fe  Fe157  1  0.035155  0.294708  0.702167  1
  Fe  Fe158  1  0.426133  0.308548  0.692971  1
  Fe  Fe159  1  0.640992  0.274542  0.709466  1
  Fe  Fe160  1  0.035155  0.794708  0.702167  1
  Fe  Fe161  1  0.426133  0.808548  0.692971  1
  Fe  Fe162  1  0.640992  0.774542  0.709466  1
  Fe  Fe163  1  0.037418  0.543885  0.702480  1
  Fe  Fe164  1  0.440165  0.549694  0.692896  1
  Fe  Fe165  1  0.824671  0.569317  0.683827  1
  Fe  Fe166  1  0.037418  0.043885  0.702480  1
  Fe  Fe167  1  0.440165  0.049694  0.692896  1
  Fe  Fe168  1  0.824671  0.069317  0.683827  1
