# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21114655
_cell_length_b   9.81048514
_cell_length_c   46.75312472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   64.59128620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe168
_cell_volume   4644.81868599
_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  0.392872  0.007961  0.312139  1
  Fe  Fe2  1  0.794621  0.017694  0.302589  1
  Fe  Fe3  1  1.007201  0.991312  0.321829  1
  Fe  Fe4  1  0.392872  0.507961  0.312139  1
  Fe  Fe5  1  0.794621  0.517694  0.302589  1
  Fe  Fe6  1  1.007201  0.491312  0.321829  1
  Fe  Fe7  1  0.407111  0.250100  0.312039  1
  Fe  Fe8  1  0.793236  0.268598  0.302876  1
  Fe  Fe9  1  0.187559  0.286955  0.294618  1
  Fe  Fe10  1  0.407111  0.750100  0.312039  1
  Fe  Fe11  1  0.793236  0.768598  0.302876  1
  Fe  Fe12  1  0.187559  0.786955  0.294618  1
  Fe  Fe13  1  0.222852  0.949846  0.340308  1
  Fe  Fe14  1  0.613158  0.972040  0.331169  1
  Fe  Fe15  1  0.828438  0.926970  0.351711  1
  Fe  Fe16  1  0.222852  0.449846  0.340308  1
  Fe  Fe17  1  0.613158  0.472040  0.331169  1
  Fe  Fe18  1  0.828438  0.426970  0.351711  1
  Fe  Fe19  1  0.221688  0.200863  0.343350  1
  Fe  Fe20  1  0.616221  0.221779  0.331452  1
  Fe  Fe21  1  0.010270  0.239282  0.321228  1
  Fe  Fe22  1  0.221688  0.700863  0.343350  1
  Fe  Fe23  1  0.616221  0.721779  0.331452  1
  Fe  Fe24  1  0.010270  0.739282  0.321228  1
  Fe  Fe25  1  0.040670  0.890589  0.371414  1
  Fe  Fe26  1  0.435025  0.908858  0.361573  1
  Fe  Fe27  1  0.648288  0.870117  0.381071  1
  Fe  Fe28  1  0.040670  0.390589  0.371414  1
  Fe  Fe29  1  0.435025  0.408858  0.361573  1
  Fe  Fe30  1  0.648288  0.370117  0.381071  1
  Fe  Fe31  1  0.042477  0.139204  0.371142  1
  Fe  Fe32  1  0.435560  0.158835  0.361596  1
  Fe  Fe33  1  0.828581  0.177551  0.352017  1
  Fe  Fe34  1  0.042477  0.639204  0.371142  1
  Fe  Fe35  1  0.435560  0.658835  0.361596  1
  Fe  Fe36  1  0.828581  0.677551  0.352017  1
  Fe  Fe37  1  0.861969  0.828977  0.401166  1
  Fe  Fe38  1  0.254880  0.850152  0.390866  1
  Fe  Fe39  1  0.468493  0.809380  0.411038  1
  Fe  Fe40  1  0.861969  0.328977  0.401166  1
  Fe  Fe41  1  0.254880  0.350152  0.390866  1
  Fe  Fe42  1  0.468493  0.309380  0.411038  1
  Fe  Fe43  1  0.861517  0.079323  0.401309  1
  Fe  Fe44  1  0.255210  0.098782  0.391589  1
  Fe  Fe45  1  0.648597  0.119742  0.381066  1
  Fe  Fe46  1  0.861517  0.579323  0.401309  1
  Fe  Fe47  1  0.255210  0.598782  0.391589  1
  Fe  Fe48  1  0.648597  0.619742  0.381066  1
  Fe  Fe49  1  0.681663  0.770071  0.430780  1
  Fe  Fe50  1  0.075032  0.789853  0.420949  1
  Fe  Fe51  1  0.288479  0.749915  0.440650  1
  Fe  Fe52  1  0.681663  0.270071  0.430780  1
  Fe  Fe53  1  0.075032  0.289853  0.420949  1
  Fe  Fe54  1  0.288479  0.249915  0.440650  1
  Fe  Fe55  1  0.681867  0.019906  0.430762  1
  Fe  Fe56  1  0.075201  0.039715  0.420867  1
  Fe  Fe57  1  0.468644  0.059465  0.411042  1
  Fe  Fe58  1  0.681867  0.519906  0.430762  1
  Fe  Fe59  1  0.075201  0.539715  0.420867  1
  Fe  Fe60  1  0.468644  0.559465  0.411042  1
  Fe  Fe61  1  0.501869  0.709901  0.460569  1
  Fe  Fe62  1  0.895189  0.729762  0.450681  1
  Fe  Fe63  1  0.108510  0.690012  0.470503  1
  Fe  Fe64  1  0.501869  0.209901  0.460569  1
  Fe  Fe65  1  0.895189  0.229762  0.450681  1
  Fe  Fe66  1  0.108510  0.190012  0.470503  1
  Fe  Fe67  1  0.501895  0.959921  0.460585  1
  Fe  Fe68  1  0.895139  0.979782  0.450732  1
  Fe  Fe69  1  0.288538  0.999597  0.440869  1
  Fe  Fe70  1  0.501895  0.459921  0.460585  1
  Fe  Fe71  1  0.895139  0.479782  0.450732  1
  Fe  Fe72  1  0.288538  0.499597  0.440869  1
  Fe  Fe73  1  0.321887  0.650172  0.490280  1
  Fe  Fe74  1  0.715165  0.670198  0.480383  1
  Fe  Fe75  1  0.928608  0.630201  0.500202  1
  Fe  Fe76  1  0.321887  0.150172  0.490280  1
  Fe  Fe77  1  0.715165  0.170198  0.480383  1
  Fe  Fe78  1  0.928608  0.130201  0.500202  1
  Fe  Fe79  1  0.321922  0.900081  0.490341  1
  Fe  Fe80  1  0.715221  0.920162  0.480367  1
  Fe  Fe81  1  0.108606  0.939954  0.470470  1
  Fe  Fe82  1  0.321922  0.400081  0.490341  1
  Fe  Fe83  1  0.715221  0.420162  0.480367  1
  Fe  Fe84  1  0.108606  0.439954  0.470470  1
  Fe  Fe85  1  0.141950  0.590262  0.520071  1
  Fe  Fe86  1  0.535249  0.610342  0.510097  1
  Fe  Fe87  1  0.748565  0.570469  0.529968  1
  Fe  Fe88  1  0.141950  0.090262  0.520071  1
  Fe  Fe89  1  0.535249  0.110342  0.510097  1
  Fe  Fe90  1  0.748565  0.070469  0.529968  1
  Fe  Fe91  1  0.142007  0.840225  0.520055  1
  Fe  Fe92  1  0.535285  0.860251  0.510158  1
  Fe  Fe93  1  0.928563  0.880222  0.500236  1
  Fe  Fe94  1  0.142007  0.340225  0.520055  1
  Fe  Fe95  1  0.535285  0.360251  0.510158  1
  Fe  Fe96  1  0.928563  0.380222  0.500236  1
  Fe  Fe97  1  0.962032  0.530642  0.549706  1
  Fe  Fe98  1  0.355276  0.550502  0.539853  1
  Fe  Fe99  1  0.568633  0.510827  0.559569  1
  Fe  Fe100  1  0.962032  0.030642  0.549706  1
  Fe  Fe101  1  0.355276  0.050502  0.539853  1
  Fe  Fe102  1  0.568633  0.010827  0.559569  1
  Fe  Fe103  1  0.961982  0.780662  0.549757  1
  Fe  Fe104  1  0.355302  0.800522  0.539869  1
  Fe  Fe105  1  0.748661  0.820411  0.529935  1
  Fe  Fe106  1  0.961982  0.280662  0.549757  1
  Fe  Fe107  1  0.355302  0.300522  0.539869  1
  Fe  Fe108  1  0.748661  0.320411  0.529935  1
  Fe  Fe109  1  0.781970  0.470709  0.579571  1
  Fe  Fe110  1  0.175304  0.490518  0.569676  1
  Fe  Fe111  1  0.388528  0.450958  0.589396  1
  Fe  Fe112  1  0.781970  0.970709  0.579571  1
  Fe  Fe113  1  0.175304  0.990518  0.569676  1
  Fe  Fe114  1  0.388528  0.950958  0.589396  1
  Fe  Fe115  1  0.782139  0.720571  0.579489  1
  Fe  Fe116  1  0.175508  0.740353  0.569658  1
  Fe  Fe117  1  0.568693  0.760509  0.559788  1
  Fe  Fe118  1  0.782139  0.220571  0.579489  1
  Fe  Fe119  1  0.175508  0.240353  0.569658  1
  Fe  Fe120  1  0.568693  0.260509  0.559788  1
  Fe  Fe121  1  0.601961  0.411641  0.608849  1
  Fe  Fe122  1  0.995655  0.431100  0.599129  1
  Fe  Fe123  1  0.208575  0.390682  0.619372  1
  Fe  Fe124  1  0.601961  0.911641  0.608849  1
  Fe  Fe125  1  0.995655  0.931100  0.599129  1
  Fe  Fe126  1  0.208575  0.890682  0.619372  1
  Fe  Fe127  1  0.602291  0.660271  0.609572  1
  Fe  Fe128  1  0.995202  0.681447  0.599272  1
  Fe  Fe129  1  0.388678  0.701044  0.589400  1
  Fe  Fe130  1  0.602291  0.160271  0.609572  1
  Fe  Fe131  1  0.995202  0.181447  0.599272  1
  Fe  Fe132  1  0.388678  0.201044  0.589400  1
  Fe  Fe133  1  0.421611  0.351589  0.638842  1
  Fe  Fe134  1  0.814694  0.371219  0.629296  1
  Fe  Fe135  1  0.028590  0.332873  0.648421  1
  Fe  Fe136  1  0.421611  0.851589  0.638842  1
  Fe  Fe137  1  0.814694  0.871219  0.629296  1
  Fe  Fe138  1  0.028590  0.832873  0.648421  1
  Fe  Fe139  1  0.422146  0.601566  0.638865  1
  Fe  Fe140  1  0.816501  0.619834  0.629024  1
  Fe  Fe141  1  0.208883  0.640307  0.619367  1
  Fe  Fe142  1  0.422146  0.101566  0.638865  1
  Fe  Fe143  1  0.816501  0.119834  0.629024  1
  Fe  Fe144  1  0.208883  0.140307  0.619367  1
  Fe  Fe145  1  0.240950  0.288645  0.668986  1
  Fe  Fe146  1  0.635483  0.309561  0.657088  1
  Fe  Fe147  1  0.846901  0.271142  0.679210  1
  Fe  Fe148  1  0.240950  0.788645  0.668986  1
  Fe  Fe149  1  0.635483  0.809561  0.657088  1
  Fe  Fe150  1  0.846901  0.771142  0.679210  1
  Fe  Fe151  1  0.244013  0.538384  0.669269  1
  Fe  Fe152  1  0.634319  0.560577  0.660130  1
  Fe  Fe153  1  0.028734  0.583454  0.648727  1
  Fe  Fe154  1  0.244013  0.038384  0.669269  1
  Fe  Fe155  1  0.634319  0.060577  0.660130  1
  Fe  Fe156  1  0.028734  0.083454  0.648727  1
  Fe  Fe157  1  0.063936  0.241826  0.697562  1
  Fe  Fe158  1  0.450060  0.260323  0.688399  1
  Fe  Fe159  1  0.669612  0.223469  0.705820  1
  Fe  Fe160  1  0.063936  0.741826  0.697562  1
  Fe  Fe161  1  0.450060  0.760323  0.688399  1
  Fe  Fe162  1  0.669612  0.723469  0.705820  1
  Fe  Fe163  1  0.062550  0.492730  0.697849  1
  Fe  Fe164  1  0.464300  0.502463  0.688299  1
  Fe  Fe165  1  0.849970  0.519111  0.678609  1
  Fe  Fe166  1  0.062550  0.992730  0.697849  1
  Fe  Fe167  1  0.464300  0.002463  0.688299  1
  Fe  Fe168  1  0.849970  0.019111  0.678609  1
