# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99490557
_cell_length_b   6.53150998
_cell_length_c   81.11150845
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   72.07978686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe117
_cell_volume   3021.90482729
_cell_formula_units_Z   117
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  1.008284  1.007958  0.070552  1
  Fe  Fe2  1  0.341618  0.674624  0.070552  1
  Fe  Fe3  1  0.333308  0.932464  0.094436  1
  Fe  Fe4  1  0.635811  0.910918  0.071843  1
  Fe  Fe5  1  0.969145  0.577585  0.071843  1
  Fe  Fe6  1  0.302478  0.244252  0.071843  1
  Fe  Fe7  1  0.674951  0.341291  0.070552  1
  Fe  Fe8  1  0.666641  0.599131  0.094436  1
  Fe  Fe9  1  0.999974  0.265798  0.094436  1
  Fe  Fe10  1  0.978294  0.814121  0.096319  1
  Fe  Fe11  1  0.311627  0.480788  0.096319  1
  Fe  Fe12  1  0.309822  0.731659  0.119863  1
  Fe  Fe13  1  0.664260  0.849483  0.118148  1
  Fe  Fe14  1  0.997594  0.516150  0.118148  1
  Fe  Fe15  1  0.330927  0.182817  0.118148  1
  Fe  Fe16  1  0.644960  0.147455  0.096319  1
  Fe  Fe17  1  0.643156  0.398326  0.119863  1
  Fe  Fe18  1  0.976489  1.064993  0.119863  1
  Fe  Fe19  1  0.996339  0.766077  0.141852  1
  Fe  Fe20  1  0.329672  0.432744  0.141852  1
  Fe  Fe21  1  0.328119  0.682522  0.165525  1
  Fe  Fe22  1  0.641449  0.648229  0.143534  1
  Fe  Fe23  1  0.974783  0.314895  0.143534  1
  Fe  Fe24  1  0.308116  0.981562  0.143534  1
  Fe  Fe25  1  0.663005  1.099410  0.141852  1
  Fe  Fe26  1  0.661452  0.349189  0.165525  1
  Fe  Fe27  1  0.994785  1.015855  0.165525  1
  Fe  Fe28  1  0.973281  0.564919  0.167229  1
  Fe  Fe29  1  0.306615  0.231586  0.167229  1
  Fe  Fe30  1  0.304889  0.482054  0.190956  1
  Fe  Fe31  1  0.659823  0.598808  0.189150  1
  Fe  Fe32  1  0.993157  0.265474  0.189150  1
  Fe  Fe33  1  0.326490  0.932141  0.189150  1
  Fe  Fe34  1  0.639948  0.898253  0.167229  1
  Fe  Fe35  1  0.638223  0.148720  0.190956  1
  Fe  Fe36  1  0.971556  0.815387  0.190956  1
  Fe  Fe37  1  0.991162  0.513006  0.212769  1
  Fe  Fe38  1  0.324496  0.179672  0.212769  1
  Fe  Fe39  1  0.317930  0.433831  0.235555  1
  Fe  Fe40  1  0.637159  0.401244  0.214715  1
  Fe  Fe41  1  0.970493  1.067910  0.214715  1
  Fe  Fe42  1  0.303826  0.734577  0.214715  1
  Fe  Fe43  1  0.657829  0.846339  0.212769  1
  Fe  Fe44  1  0.651264  1.100498  0.235555  1
  Fe  Fe45  1  0.984597  0.767165  0.235555  1
  Fe  Fe46  1  0.968812  0.321065  0.238945  1
  Fe  Fe47  1  0.302145  0.987731  0.238945  1
  Fe  Fe48  1  0.297124  0.254254  0.262024  1
  Fe  Fe49  1  0.637880  0.351022  0.258035  1
  Fe  Fe50  1  0.971213  1.017689  0.258035  1
  Fe  Fe51  1  0.304547  0.684355  0.258035  1
  Fe  Fe52  1  0.635478  0.654398  0.238945  1
  Fe  Fe53  1  0.630458  0.920920  0.262024  1
  Fe  Fe54  1  0.963791  0.587587  0.262024  1
  Fe  Fe55  1  0.964367  0.273348  0.278216  1
  Fe  Fe56  1  0.297701  0.940014  0.278216  1
  Fe  Fe57  1  0.251304  0.198295  0.299017  1
  Fe  Fe58  1  0.615892  0.201875  0.286188  1
  Fe  Fe59  1  0.949226  0.868542  0.286188  1
  Fe  Fe60  1  0.282559  0.535209  0.286188  1
  Fe  Fe61  1  0.631034  0.606681  0.278216  1
  Fe  Fe62  1  0.584638  0.864961  0.299017  1
  Fe  Fe63  1  0.917971  0.531628  0.299017  1
  Fe  Fe64  1  0.886714  0.194711  0.311845  1
  Fe  Fe65  1  0.220047  0.861378  0.311845  1
  Fe  Fe66  1  0.205481  0.142333  0.336009  1
  Fe  Fe67  1  0.538239  0.123240  0.319817  1
  Fe  Fe68  1  0.871573  0.789907  0.319817  1
  Fe  Fe69  1  0.204906  0.456573  0.319817  1
  Fe  Fe70  1  0.553380  0.528045  0.311845  1
  Fe  Fe71  1  0.538814  0.809000  0.336009  1
  Fe  Fe72  1  0.872148  0.475666  0.336009  1
  Fe  Fe73  1  0.864727  1.045568  0.339998  1
  Fe  Fe74  1  0.198060  0.712234  0.339998  1
  Fe  Fe75  1  0.184675  0.962758  0.362478  1
  Fe  Fe76  1  0.533792  1.075523  0.359088  1
  Fe  Fe77  1  0.867125  0.742190  0.359088  1
  Fe  Fe78  1  0.200459  0.408856  0.359088  1
  Fe  Fe79  1  0.531393  0.378901  0.339998  1
  Fe  Fe80  1  0.518008  0.629425  0.362478  1
  Fe  Fe81  1  0.851341  0.296091  0.362478  1
  Fe  Fe82  1  0.865443  0.995338  0.383317  1
  Fe  Fe83  1  0.198776  0.662005  0.383317  1
  Fe  Fe84  1  0.197709  0.914536  0.407074  1
  Fe  Fe85  1  0.511443  0.883590  0.385264  1
  Fe  Fe86  1  0.844776  0.550257  0.385264  1
  Fe  Fe87  1  0.178110  0.216924  0.385264  1
  Fe  Fe88  1  0.532109  0.328672  0.383317  1
  Fe  Fe89  1  0.531042  0.581203  0.407074  1
  Fe  Fe90  1  0.864376  0.247869  0.407074  1
  Fe  Fe91  1  0.842772  0.797791  0.408884  1
  Fe  Fe92  1  0.176105  0.464457  0.408884  1
  Fe  Fe93  1  0.174461  0.714163  0.432507  1
  Fe  Fe94  1  0.529342  0.831551  0.430804  1
  Fe  Fe95  1  0.862675  0.498217  0.430804  1
  Fe  Fe96  1  0.196008  0.164884  0.430804  1
  Fe  Fe97  1  0.509438  0.131124  0.408884  1
  Fe  Fe98  1  0.507795  0.380830  0.432507  1
  Fe  Fe99  1  0.841128  1.047497  0.432507  1
  Fe  Fe100  1  0.860989  0.748282  0.454483  1
  Fe  Fe101  1  0.194322  0.414949  0.454483  1
  Fe  Fe102  1  0.192504  0.665860  0.478030  1
  Fe  Fe103  1  0.506540  0.630570  0.456206  1
  Fe  Fe104  1  0.839873  0.297237  0.456206  1
  Fe  Fe105  1  0.173206  0.963904  0.456206  1
  Fe  Fe106  1  0.527655  1.081615  0.454483  1
  Fe  Fe107  1  0.525838  0.332526  0.478030  1
  Fe  Fe108  1  0.859171  0.999193  0.478030  1
  Fe  Fe109  1  0.837490  0.547554  0.479915  1
  Fe  Fe110  1  0.170824  0.214221  0.479915  1
  Fe  Fe111  1  0.162514  0.472048  0.503799  1
  Fe  Fe112  1  0.534987  0.569076  0.502506  1
  Fe  Fe113  1  0.868320  0.235743  0.502506  1
  Fe  Fe114  1  0.201653  0.902409  0.502506  1
  Fe  Fe115  1  0.504157  0.880888  0.479915  1
  Fe  Fe116  1  0.495847  0.138714  0.503799  1
  Fe  Fe117  1  0.829181  0.805381  0.503799  1
