# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36564571
_cell_length_b   12.32186380
_cell_length_c   48.64918452
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.16609285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe162
_cell_volume   3813.15097365
_cell_formula_units_Z   162
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  0.471334  0.381709  0.264436  1
  Fe  Fe2  1  0.538869  0.017771  0.299569  1
  Fe  Fe3  1  0.512618  0.705010  0.281357  1
  Fe  Fe4  1  0.804667  0.048375  0.264436  1
  Fe  Fe5  1  0.872202  0.684438  0.299569  1
  Fe  Fe6  1  0.138001  0.715042  0.264436  1
  Fe  Fe7  1  0.845951  0.371677  0.281357  1
  Fe  Fe8  1  0.205535  0.351104  0.299569  1
  Fe  Fe9  1  0.179285  0.038344  0.281357  1
  Fe  Fe10  1  0.579160  0.201433  0.279823  1
  Fe  Fe11  1  0.641348  0.841832  0.314557  1
  Fe  Fe12  1  0.614435  0.522823  0.296852  1
  Fe  Fe13  1  0.912493  0.868099  0.279823  1
  Fe  Fe14  1  0.974682  0.508499  0.314557  1
  Fe  Fe15  1  0.245827  0.534766  0.279823  1
  Fe  Fe16  1  0.947769  0.189490  0.296852  1
  Fe  Fe17  1  0.308015  0.175165  0.314557  1
  Fe  Fe18  1  0.281102  0.856157  0.296852  1
  Fe  Fe19  1  0.564098  0.341414  0.315792  1
  Fe  Fe20  1  0.611774  0.980463  0.349355  1
  Fe  Fe21  1  0.585839  0.659837  0.332464  1
  Fe  Fe22  1  0.897431  0.008081  0.315792  1
  Fe  Fe23  1  0.945107  0.647130  0.349355  1
  Fe  Fe24  1  0.230765  0.674748  0.315792  1
  Fe  Fe25  1  0.919172  0.326503  0.332464  1
  Fe  Fe26  1  0.278441  0.313797  0.349355  1
  Fe  Fe27  1  0.252506  0.993170  0.332464  1
  Fe  Fe28  1  0.668219  0.162271  0.330241  1
  Fe  Fe29  1  0.719574  0.801489  0.363790  1
  Fe  Fe30  1  0.692999  0.481738  0.347206  1
  Fe  Fe31  1  1.001552  0.828938  0.330241  1
  Fe  Fe32  1  0.052907  0.468155  0.363790  1
  Fe  Fe33  1  0.334885  0.495605  0.330241  1
  Fe  Fe34  1  0.026332  0.148405  0.347206  1
  Fe  Fe35  1  0.386241  0.134822  0.363790  1
  Fe  Fe36  1  0.359665  0.815072  0.347206  1
  Fe  Fe37  1  0.636643  0.299713  0.365865  1
  Fe  Fe38  1  0.686973  0.939370  0.399194  1
  Fe  Fe39  1  0.661614  0.619621  0.382540  1
  Fe  Fe40  1  0.969976  0.966379  0.365865  1
  Fe  Fe41  1  0.020306  0.606036  0.399194  1
  Fe  Fe42  1  0.303310  0.633046  0.365865  1
  Fe  Fe43  1  0.994947  0.286288  0.382540  1
  Fe  Fe44  1  0.353639  0.272703  0.399194  1
  Fe  Fe45  1  0.328280  0.952955  0.382540  1
  Fe  Fe46  1  0.744772  0.121445  0.380407  1
  Fe  Fe47  1  0.795517  0.760908  0.413683  1
  Fe  Fe48  1  0.770178  0.441110  0.397030  1
  Fe  Fe49  1  0.078105  0.788112  0.380407  1
  Fe  Fe50  1  0.128851  0.427575  0.413683  1
  Fe  Fe51  1  0.411439  0.454778  0.380407  1
  Fe  Fe52  1  0.103511  0.107777  0.397030  1
  Fe  Fe53  1  0.462184  0.094241  0.413683  1
  Fe  Fe54  1  0.436844  0.774444  0.397030  1
  Fe  Fe55  1  0.712161  0.259161  0.415833  1
  Fe  Fe56  1  0.762698  0.898693  0.449112  1
  Fe  Fe57  1  0.737432  0.578906  0.432467  1
  Fe  Fe58  1  0.045495  0.925828  0.415833  1
  Fe  Fe59  1  0.096032  0.565360  0.449112  1
  Fe  Fe60  1  0.378828  0.592495  0.415833  1
  Fe  Fe61  1  0.070766  0.245573  0.432467  1
  Fe  Fe62  1  0.429365  0.232027  0.449112  1
  Fe  Fe63  1  0.404099  0.912240  0.432467  1
  Fe  Fe64  1  0.820849  0.080696  0.430310  1
  Fe  Fe65  1  0.871432  0.720235  0.463588  1
  Fe  Fe66  1  0.846133  0.400464  0.446950  1
  Fe  Fe67  1  0.154182  0.747362  0.430310  1
  Fe  Fe68  1  0.204765  0.386901  0.463588  1
  Fe  Fe69  1  0.487515  0.414029  0.430310  1
  Fe  Fe70  1  0.179467  0.067131  0.446950  1
  Fe  Fe71  1  0.538098  0.053568  0.463588  1
  Fe  Fe72  1  0.512800  0.733797  0.446950  1
  Fe  Fe73  1  0.787981  0.218463  0.465749  1
  Fe  Fe74  1  0.838542  0.858008  0.499026  1
  Fe  Fe75  1  0.813255  0.538237  0.482388  1
  Fe  Fe76  1  0.121315  0.885130  0.465749  1
  Fe  Fe77  1  0.171875  0.524675  0.499026  1
  Fe  Fe78  1  0.454648  0.551797  0.465749  1
  Fe  Fe79  1  0.146588  0.204903  0.482388  1
  Fe  Fe80  1  0.505209  0.191342  0.499026  1
  Fe  Fe81  1  0.479921  0.871570  0.482388  1
  Fe  Fe82  1  0.896715  0.040013  0.480226  1
  Fe  Fe83  1  0.947276  0.679558  0.513504  1
  Fe  Fe84  1  0.922002  0.359785  0.496864  1
  Fe  Fe85  1  0.230048  0.706680  0.480226  1
  Fe  Fe86  1  0.280609  0.346225  0.513504  1
  Fe  Fe87  1  0.563382  0.373347  0.480226  1
  Fe  Fe88  1  0.255336  0.026452  0.496864  1
  Fe  Fe89  1  0.613942  0.012892  0.513504  1
  Fe  Fe90  1  0.588669  0.693118  0.496864  1
  Fe  Fe91  1  0.863825  0.177787  0.515665  1
  Fe  Fe92  1  0.914408  0.817326  0.548943  1
  Fe  Fe93  1  0.889124  0.497558  0.532302  1
  Fe  Fe94  1  0.197159  0.844453  0.515665  1
  Fe  Fe95  1  0.247742  0.483993  0.548943  1
  Fe  Fe96  1  0.530492  0.511120  0.515665  1
  Fe  Fe97  1  0.222457  0.164224  0.532302  1
  Fe  Fe98  1  0.581075  0.150659  0.548943  1
  Fe  Fe99  1  0.555790  0.830891  0.532302  1
  Fe  Fe100  1  0.972559  0.999328  0.530140  1
  Fe  Fe101  1  0.023096  0.638860  0.563420  1
  Fe  Fe102  1  0.997825  0.319115  0.546785  1
  Fe  Fe103  1  0.305892  0.665995  0.530140  1
  Fe  Fe104  1  0.356429  0.305527  0.563420  1
  Fe  Fe105  1  0.639225  0.332661  0.530140  1
  Fe  Fe106  1  0.331158  0.985782  0.546785  1
  Fe  Fe107  1  0.689762  0.972194  0.563420  1
  Fe  Fe108  1  0.664491  0.652448  0.546785  1
  Fe  Fe109  1  0.939740  0.137113  0.565570  1
  Fe  Fe110  1  0.990485  0.776577  0.598845  1
  Fe  Fe111  1  0.965079  0.456911  0.582222  1
  Fe  Fe112  1  0.273073  0.803780  0.565570  1
  Fe  Fe113  1  0.323818  0.443243  0.598845  1
  Fe  Fe114  1  0.606406  0.470447  0.565570  1
  Fe  Fe115  1  0.298413  0.123578  0.582222  1
  Fe  Fe116  1  0.657152  0.109910  0.598845  1
  Fe  Fe117  1  0.631746  0.790245  0.582222  1
  Fe  Fe118  1  0.048284  0.958652  0.580058  1
  Fe  Fe119  1  0.098614  0.598309  0.613387  1
  Fe  Fe120  1  0.073643  0.278400  0.596712  1
  Fe  Fe121  1  0.381618  0.625319  0.580058  1
  Fe  Fe122  1  0.431947  0.264976  0.613387  1
  Fe  Fe123  1  0.714951  0.291985  0.580058  1
  Fe  Fe124  1  0.406977  0.945067  0.596712  1
  Fe  Fe125  1  0.765281  0.931642  0.613387  1
  Fe  Fe126  1  0.740310  0.611734  0.596712  1
  Fe  Fe127  1  0.015683  0.096533  0.615463  1
  Fe  Fe128  1  0.067038  0.735750  0.649011  1
  Fe  Fe129  1  0.042258  0.416283  0.632046  1
  Fe  Fe130  1  0.349016  0.763200  0.615463  1
  Fe  Fe131  1  0.400372  0.402417  0.649011  1
  Fe  Fe132  1  0.682350  0.429866  0.615463  1
  Fe  Fe133  1  0.375592  0.082950  0.632046  1
  Fe  Fe134  1  0.733705  0.069083  0.649011  1
  Fe  Fe135  1  0.708925  0.749617  0.632046  1
  Fe  Fe136  1  0.123483  0.917558  0.629897  1
  Fe  Fe137  1  0.171159  0.556607  0.663460  1
  Fe  Fe138  1  0.149418  0.238185  0.646789  1
  Fe  Fe139  1  0.456816  0.584225  0.629897  1
  Fe  Fe140  1  0.504492  0.223274  0.663460  1
  Fe  Fe141  1  0.790150  0.250892  0.629897  1
  Fe  Fe142  1  0.482751  0.904851  0.646789  1
  Fe  Fe143  1  0.837826  0.889941  0.663460  1
  Fe  Fe144  1  0.816085  0.571518  0.646789  1
  Fe  Fe145  1  0.093909  0.056190  0.664695  1
  Fe  Fe146  1  0.156097  0.696589  0.699429  1
  Fe  Fe147  1  0.120822  0.375198  0.682401  1
  Fe  Fe148  1  0.427242  0.722856  0.664695  1
  Fe  Fe149  1  0.489430  0.363256  0.699429  1
  Fe  Fe150  1  0.760576  0.389523  0.664695  1
  Fe  Fe151  1  0.454155  0.041865  0.682401  1
  Fe  Fe152  1  0.822764  0.029922  0.699429  1
  Fe  Fe153  1  0.787488  0.708531  0.682401  1
  Fe  Fe154  1  0.196388  0.880251  0.679684  1
  Fe  Fe155  1  0.263923  0.516313  0.714817  1
  Fe  Fe156  1  0.222639  0.193011  0.697895  1
  Fe  Fe157  1  0.529722  0.546917  0.679684  1
  Fe  Fe158  1  0.597256  0.182980  0.714817  1
  Fe  Fe159  1  0.863055  0.213584  0.679684  1
  Fe  Fe160  1  0.555973  0.859678  0.697895  1
  Fe  Fe161  1  0.930590  0.849646  0.714817  1
  Fe  Fe162  1  0.889306  0.526345  0.697895  1
