# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22427791
_cell_length_b   9.80903848
_cell_length_c   46.65696639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.80811385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4648.31829929
_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  0.380760  0.028084  0.310853  1
  Fe  Fe2  1  0.782364  0.037637  0.301261  1
  Fe  Fe3  1  0.994743  0.011006  0.320600  1
  Fe  Fe4  1  0.380760  0.528084  0.310853  1
  Fe  Fe5  1  0.782364  0.537637  0.301261  1
  Fe  Fe6  1  0.994743  0.511006  0.320600  1
  Fe  Fe7  1  0.394718  0.270300  0.310739  1
  Fe  Fe8  1  0.781318  0.288368  0.301530  1
  Fe  Fe9  1  0.175395  0.307878  0.293168  1
  Fe  Fe10  1  0.394718  0.770300  0.310739  1
  Fe  Fe11  1  0.781318  0.788368  0.301530  1
  Fe  Fe12  1  0.175395  0.807878  0.293168  1
  Fe  Fe13  1  0.210627  0.969782  0.338991  1
  Fe  Fe14  1  0.601169  0.992003  0.329849  1
  Fe  Fe15  1  0.816177  0.946998  0.350439  1
  Fe  Fe16  1  0.210627  0.469782  0.338991  1
  Fe  Fe17  1  0.601169  0.492003  0.329849  1
  Fe  Fe18  1  0.816177  0.446998  0.350439  1
  Fe  Fe19  1  0.209237  0.220905  0.342037  1
  Fe  Fe20  1  0.604008  0.241819  0.330154  1
  Fe  Fe21  1  0.997971  0.259151  0.319946  1
  Fe  Fe22  1  0.209237  0.720905  0.342037  1
  Fe  Fe23  1  0.604008  0.741819  0.330154  1
  Fe  Fe24  1  0.997971  0.759151  0.319946  1
  Fe  Fe25  1  0.028651  0.910479  0.370166  1
  Fe  Fe26  1  0.422878  0.928930  0.360282  1
  Fe  Fe27  1  0.636400  0.890195  0.379783  1
  Fe  Fe28  1  0.028651  0.410479  0.370166  1
  Fe  Fe29  1  0.422878  0.428930  0.360282  1
  Fe  Fe30  1  0.636400  0.390195  0.379783  1
  Fe  Fe31  1  0.030458  0.159173  0.369870  1
  Fe  Fe32  1  0.423503  0.178834  0.360282  1
  Fe  Fe33  1  0.816382  0.197530  0.350733  1
  Fe  Fe34  1  0.030458  0.659173  0.369870  1
  Fe  Fe35  1  0.423503  0.678834  0.360282  1
  Fe  Fe36  1  0.816382  0.697530  0.350733  1
  Fe  Fe37  1  0.850131  0.849108  0.399919  1
  Fe  Fe38  1  0.243083  0.870080  0.389580  1
  Fe  Fe39  1  0.456734  0.829549  0.409786  1
  Fe  Fe40  1  0.850131  0.349108  0.399919  1
  Fe  Fe41  1  0.243083  0.370080  0.389580  1
  Fe  Fe42  1  0.456734  0.329549  0.409786  1
  Fe  Fe43  1  0.849685  0.099438  0.400063  1
  Fe  Fe44  1  0.243241  0.118860  0.390338  1
  Fe  Fe45  1  0.636679  0.139872  0.379782  1
  Fe  Fe46  1  0.849685  0.599438  0.400063  1
  Fe  Fe47  1  0.243241  0.618860  0.390338  1
  Fe  Fe48  1  0.636679  0.639872  0.379782  1
  Fe  Fe49  1  0.670084  0.790318  0.429537  1
  Fe  Fe50  1  0.063361  0.809991  0.419722  1
  Fe  Fe51  1  0.276992  0.770126  0.439417  1
  Fe  Fe52  1  0.670084  0.290318  0.429537  1
  Fe  Fe53  1  0.063361  0.309991  0.419722  1
  Fe  Fe54  1  0.276992  0.270126  0.439417  1
  Fe  Fe55  1  0.670275  0.040168  0.429516  1
  Fe  Fe56  1  0.063574  0.059840  0.419623  1
  Fe  Fe57  1  0.456894  0.079624  0.409773  1
  Fe  Fe58  1  0.670275  0.540168  0.429516  1
  Fe  Fe59  1  0.063574  0.559840  0.419623  1
  Fe  Fe60  1  0.456894  0.579624  0.409773  1
  Fe  Fe61  1  0.490491  0.730235  0.459352  1
  Fe  Fe62  1  0.883738  0.750040  0.449461  1
  Fe  Fe63  1  0.097200  0.710345  0.469304  1
  Fe  Fe64  1  0.490491  0.230235  0.459352  1
  Fe  Fe65  1  0.883738  0.250040  0.449461  1
  Fe  Fe66  1  0.097200  0.210345  0.469304  1
  Fe  Fe67  1  0.490513  0.980258  0.459361  1
  Fe  Fe68  1  0.883671  1.000072  0.449516  1
  Fe  Fe69  1  0.276989  0.019842  0.439647  1
  Fe  Fe70  1  0.490513  0.480258  0.459361  1
  Fe  Fe71  1  0.883671  0.500072  0.449516  1
  Fe  Fe72  1  0.276989  0.519842  0.439647  1
  Fe  Fe73  1  0.310736  0.670584  0.489086  1
  Fe  Fe74  1  0.703930  0.690618  0.479177  1
  Fe  Fe75  1  0.917524  0.650665  0.499012  1
  Fe  Fe76  1  0.310736  0.170584  0.489086  1
  Fe  Fe77  1  0.703930  0.190618  0.479177  1
  Fe  Fe78  1  0.917524  0.150665  0.499012  1
  Fe  Fe79  1  0.310753  0.920506  0.489150  1
  Fe  Fe80  1  0.703991  0.940581  0.479158  1
  Fe  Fe81  1  0.097310  0.960285  0.469262  1
  Fe  Fe82  1  0.310753  0.420506  0.489150  1
  Fe  Fe83  1  0.703991  0.440581  0.479158  1
  Fe  Fe84  1  0.097310  0.460285  0.469262  1
  Fe  Fe85  1  0.130999  0.610777  0.518904  1
  Fe  Fe86  1  0.524238  0.630852  0.508912  1
  Fe  Fe87  1  0.737681  0.591073  0.528799  1
  Fe  Fe88  1  0.130999  0.110777  0.518904  1
  Fe  Fe89  1  0.524238  0.130852  0.508912  1
  Fe  Fe90  1  0.737681  0.091073  0.528799  1
  Fe  Fe91  1  0.131061  0.860739  0.518884  1
  Fe  Fe92  1  0.524255  0.880774  0.508975  1
  Fe  Fe93  1  0.917466  0.900692  0.499049  1
  Fe  Fe94  1  0.131061  0.360739  0.518884  1
  Fe  Fe95  1  0.524255  0.380774  0.508975  1
  Fe  Fe96  1  0.917466  0.400692  0.499049  1
  Fe  Fe97  1  0.951320  0.551285  0.548546  1
  Fe  Fe98  1  0.344478  0.571100  0.538700  1
  Fe  Fe99  1  0.558002  0.531516  0.558414  1
  Fe  Fe100  1  0.951320  0.051285  0.548546  1
  Fe  Fe101  1  0.344478  0.071100  0.538700  1
  Fe  Fe102  1  0.558002  0.031516  0.558414  1
  Fe  Fe103  1  0.951253  0.801317  0.548601  1
  Fe  Fe104  1  0.344500  0.821123  0.538710  1
  Fe  Fe105  1  0.737791  0.841013  0.528758  1
  Fe  Fe106  1  0.951253  0.301317  0.548601  1
  Fe  Fe107  1  0.344500  0.321123  0.538710  1
  Fe  Fe108  1  0.737791  0.341013  0.528758  1
  Fe  Fe109  1  0.771417  0.491518  0.578438  1
  Fe  Fe110  1  0.164716  0.511190  0.568545  1
  Fe  Fe111  1  0.378097  0.471733  0.588289  1
  Fe  Fe112  1  0.771417  0.991518  0.578438  1
  Fe  Fe113  1  0.164716  0.011190  0.568545  1
  Fe  Fe114  1  0.378097  0.971733  0.588289  1
  Fe  Fe115  1  0.771630  0.741367  0.578339  1
  Fe  Fe116  1  0.164907  0.761040  0.568525  1
  Fe  Fe117  1  0.557999  0.781231  0.558645  1
  Fe  Fe118  1  0.771630  0.241367  0.578339  1
  Fe  Fe119  1  0.164907  0.261040  0.568525  1
  Fe  Fe120  1  0.557999  0.281231  0.558645  1
  Fe  Fe121  1  0.591750  0.432497  0.607723  1
  Fe  Fe122  1  0.985306  0.451920  0.597998  1
  Fe  Fe123  1  0.198312  0.411486  0.618279  1
  Fe  Fe124  1  0.591750  0.932497  0.607723  1
  Fe  Fe125  1  0.985306  0.951920  0.597998  1
  Fe  Fe126  1  0.198312  0.911486  0.618279  1
  Fe  Fe127  1  0.591907  0.681278  0.608481  1
  Fe  Fe128  1  0.984859  0.702250  0.598142  1
  Fe  Fe129  1  0.378257  0.721808  0.588275  1
  Fe  Fe130  1  0.591907  0.181278  0.608481  1
  Fe  Fe131  1  0.984859  0.202250  0.598142  1
  Fe  Fe132  1  0.378257  0.221808  0.588275  1
  Fe  Fe133  1  0.411488  0.372524  0.637780  1
  Fe  Fe134  1  0.804533  0.392185  0.628192  1
  Fe  Fe135  1  0.018609  0.353828  0.647328  1
  Fe  Fe136  1  0.411488  0.872524  0.637780  1
  Fe  Fe137  1  0.804533  0.892185  0.628192  1
  Fe  Fe138  1  0.018609  0.853828  0.647328  1
  Fe  Fe139  1  0.412113  0.622427  0.637779  1
  Fe  Fe140  1  0.806340  0.640879  0.627896  1
  Fe  Fe141  1  0.198591  0.661163  0.618278  1
  Fe  Fe142  1  0.412113  0.122427  0.637779  1
  Fe  Fe143  1  0.806340  0.140879  0.627896  1
  Fe  Fe144  1  0.198591  0.161163  0.618278  1
  Fe  Fe145  1  0.230982  0.309539  0.667908  1
  Fe  Fe146  1  0.625754  0.330453  0.656024  1
  Fe  Fe147  1  0.837020  0.292206  0.678115  1
  Fe  Fe148  1  0.230982  0.809539  0.667908  1
  Fe  Fe149  1  0.625754  0.830453  0.656024  1
  Fe  Fe150  1  0.837020  0.792206  0.678115  1
  Fe  Fe151  1  0.233822  0.559355  0.668212  1
  Fe  Fe152  1  0.624364  0.581575  0.659071  1
  Fe  Fe153  1  0.018814  0.604360  0.647622  1
  Fe  Fe154  1  0.233822  0.059355  0.668212  1
  Fe  Fe155  1  0.624364  0.081575  0.659071  1
  Fe  Fe156  1  0.018814  0.104360  0.647622  1
  Fe  Fe157  1  0.053672  0.262990  0.696531  1
  Fe  Fe158  1  0.440273  0.281057  0.687323  1
  Fe  Fe159  1  0.659595  0.243480  0.704894  1
  Fe  Fe160  1  0.053672  0.762990  0.696531  1
  Fe  Fe161  1  0.440273  0.781057  0.687323  1
  Fe  Fe162  1  0.659595  0.743480  0.704894  1
  Fe  Fe163  1  0.052627  0.513720  0.696800  1
  Fe  Fe164  1  0.454230  0.523273  0.687209  1
  Fe  Fe165  1  0.840248  0.540351  0.677462  1
  Fe  Fe166  1  0.052627  0.013720  0.696800  1
  Fe  Fe167  1  0.454230  0.023273  0.687209  1
  Fe  Fe168  1  0.840248  0.040351  0.677462  1
