# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21974185
_cell_length_b   12.52356621
_cell_length_c   41.50780220
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.23331549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3750.15674047
_cell_formula_units_Z   144
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  0.290091  0.355854  0.334509  1
  Fe  Fe2  1  0.350363  1.006852  0.370237  1
  Fe  Fe3  1  0.321339  0.681105  0.351917  1
  Fe  Fe4  1  0.623424  0.022521  0.334509  1
  Fe  Fe5  1  0.683696  0.673518  0.370237  1
  Fe  Fe6  1  0.956757  0.689187  0.334509  1
  Fe  Fe7  1  0.654673  0.347772  0.351917  1
  Fe  Fe8  1  0.017030  0.340185  0.370237  1
  Fe  Fe9  1  -0.011994  0.014439  0.351917  1
  Fe  Fe10  1  0.456757  0.189187  0.334509  1
  Fe  Fe11  1  0.517030  0.840185  0.370237  1
  Fe  Fe12  1  0.488006  0.514439  0.351917  1
  Fe  Fe13  1  0.790091  0.855854  0.334509  1
  Fe  Fe14  1  0.850363  0.506852  0.370237  1
  Fe  Fe15  1  0.123424  0.522521  0.334509  1
  Fe  Fe16  1  0.821339  0.181105  0.351917  1
  Fe  Fe17  1  0.183696  0.173518  0.370237  1
  Fe  Fe18  1  0.154673  0.847772  0.351917  1
  Fe  Fe19  1  0.391098  0.324160  0.389471  1
  Fe  Fe20  1  0.456475  0.967814  0.425833  1
  Fe  Fe21  1  0.422481  0.646437  0.407612  1
  Fe  Fe22  1  0.724431  0.990827  0.389471  1
  Fe  Fe23  1  0.789808  0.634481  0.425833  1
  Fe  Fe24  1  0.057764  0.657493  0.389471  1
  Fe  Fe25  1  0.755814  0.313104  0.407612  1
  Fe  Fe26  1  0.123142  0.301148  0.425833  1
  Fe  Fe27  1  0.089148  0.979771  0.407612  1
  Fe  Fe28  1  0.557764  0.157493  0.389471  1
  Fe  Fe29  1  0.623142  0.801148  0.425833  1
  Fe  Fe30  1  0.589148  0.479771  0.407612  1
  Fe  Fe31  1  0.891098  0.824160  0.389471  1
  Fe  Fe32  1  0.956475  0.467814  0.425833  1
  Fe  Fe33  1  0.224431  0.490827  0.389471  1
  Fe  Fe34  1  0.922481  0.146437  0.407612  1
  Fe  Fe35  1  0.289808  0.134481  0.425833  1
  Fe  Fe36  1  0.255814  0.813104  0.407612  1
  Fe  Fe37  1  0.491986  0.288138  0.444811  1
  Fe  Fe38  1  0.559805  0.930839  0.481529  1
  Fe  Fe39  1  0.525994  0.609659  0.463099  1
  Fe  Fe40  1  0.825319  0.954804  0.444811  1
  Fe  Fe41  1  0.893138  0.597506  0.481529  1
  Fe  Fe42  1  0.158652  0.621471  0.444811  1
  Fe  Fe43  1  0.859328  0.276325  0.463099  1
  Fe  Fe44  1  0.226472  0.264173  0.481529  1
  Fe  Fe45  1  0.192661  0.942992  0.463099  1
  Fe  Fe46  1  0.658652  0.121471  0.444811  1
  Fe  Fe47  1  0.726472  0.764173  0.481529  1
  Fe  Fe48  1  0.692661  0.442992  0.463099  1
  Fe  Fe49  1  -0.008014  0.788138  0.444811  1
  Fe  Fe50  1  0.059805  0.430839  0.481529  1
  Fe  Fe51  1  0.325319  0.454804  0.444811  1
  Fe  Fe52  1  0.025994  0.109659  0.463099  1
  Fe  Fe53  1  0.393138  0.097506  0.481529  1
  Fe  Fe54  1  0.359328  0.776325  0.463099  1
  Fe  Fe55  1  0.594889  0.251619  0.500218  1
  Fe  Fe56  1  0.663090  0.894050  0.537091  1
  Fe  Fe57  1  0.628931  0.572881  0.518642  1
  Fe  Fe58  1  0.928222  0.918286  0.500218  1
  Fe  Fe59  1  -0.003576  0.560716  0.537091  1
  Fe  Fe60  1  0.261555  0.584953  0.500218  1
  Fe  Fe61  1  0.962264  0.239548  0.518642  1
  Fe  Fe62  1  0.329757  0.227383  0.537091  1
  Fe  Fe63  1  0.295598  0.906214  0.518642  1
  Fe  Fe64  1  0.761555  0.084953  0.500218  1
  Fe  Fe65  1  0.829757  0.727383  0.537091  1
  Fe  Fe66  1  0.795598  0.406214  0.518642  1
  Fe  Fe67  1  0.094889  0.751619  0.500218  1
  Fe  Fe68  1  0.163090  0.394050  0.537091  1
  Fe  Fe69  1  0.428222  0.418286  0.500218  1
  Fe  Fe70  1  0.128931  0.072881  0.518642  1
  Fe  Fe71  1  0.496424  0.060716  0.537091  1
  Fe  Fe72  1  0.462264  0.739548  0.518642  1
  Fe  Fe73  1  0.697855  0.214940  0.555726  1
  Fe  Fe74  1  0.766057  0.857371  0.592599  1
  Fe  Fe75  1  0.732015  0.536109  0.574174  1
  Fe  Fe76  1  0.031188  0.881607  0.555726  1
  Fe  Fe77  1  0.099390  0.524037  0.592599  1
  Fe  Fe78  1  0.364522  0.548274  0.555726  1
  Fe  Fe79  1  0.065348  0.202776  0.574174  1
  Fe  Fe80  1  0.432724  0.190704  0.592599  1
  Fe  Fe81  1  0.398681  0.869442  0.574174  1
  Fe  Fe82  1  0.864522  0.048274  0.555726  1
  Fe  Fe83  1  0.932724  0.690704  0.592599  1
  Fe  Fe84  1  0.898681  0.369442  0.574174  1
  Fe  Fe85  1  0.197855  0.714940  0.555726  1
  Fe  Fe86  1  0.266057  0.357371  0.592599  1
  Fe  Fe87  1  0.531188  0.381607  0.555726  1
  Fe  Fe88  1  0.232015  0.036109  0.574174  1
  Fe  Fe89  1  0.599390  0.024037  0.592599  1
  Fe  Fe90  1  0.565348  0.702776  0.574174  1
  Fe  Fe91  1  0.801140  0.178151  0.611288  1
  Fe  Fe92  1  0.868960  0.820852  0.648006  1
  Fe  Fe93  1  0.834951  0.499331  0.629718  1
  Fe  Fe94  1  0.134474  0.844817  0.611288  1
  Fe  Fe95  1  0.202293  0.487519  0.648006  1
  Fe  Fe96  1  0.467807  0.511484  0.611288  1
  Fe  Fe97  1  0.168284  0.165998  0.629718  1
  Fe  Fe98  1  0.535627  0.154185  0.648006  1
  Fe  Fe99  1  0.501618  0.832665  0.629718  1
  Fe  Fe100  1  0.967807  0.011484  0.611288  1
  Fe  Fe101  1  0.035627  0.654185  0.648006  1
  Fe  Fe102  1  0.001618  0.332665  0.629718  1
  Fe  Fe103  1  0.301140  0.678151  0.611288  1
  Fe  Fe104  1  0.368960  0.320852  0.648006  1
  Fe  Fe105  1  0.634474  0.344817  0.611288  1
  Fe  Fe106  1  0.334951  0.999331  0.629718  1
  Fe  Fe107  1  0.702293  0.987519  0.648006  1
  Fe  Fe108  1  0.668284  0.665998  0.629718  1
  Fe  Fe109  1  0.904471  0.141175  0.666984  1
  Fe  Fe110  1  0.969848  0.784830  0.703346  1
  Fe  Fe111  1  0.938464  0.462553  0.685204  1
  Fe  Fe112  1  0.237804  0.807842  0.666984  1
  Fe  Fe113  1  0.303181  0.451496  0.703346  1
  Fe  Fe114  1  0.571137  0.474509  0.666984  1
  Fe  Fe115  1  0.271798  0.129219  0.685204  1
  Fe  Fe116  1  0.636515  0.118163  0.703346  1
  Fe  Fe117  1  0.605131  0.795886  0.685204  1
  Fe  Fe118  1  0.071137  0.974509  0.666984  1
  Fe  Fe119  1  0.136515  0.618163  0.703346  1
  Fe  Fe120  1  0.105131  0.295886  0.685204  1
  Fe  Fe121  1  0.404471  0.641175  0.666984  1
  Fe  Fe122  1  0.469848  0.284830  0.703346  1
  Fe  Fe123  1  0.737804  0.307842  0.666984  1
  Fe  Fe124  1  0.438464  0.962553  0.685204  1
  Fe  Fe125  1  0.803181  0.951496  0.703346  1
  Fe  Fe126  1  0.771798  0.629219  0.685204  1
  Fe  Fe127  1  0.010583  0.102138  0.722580  1
  Fe  Fe128  1  0.070855  0.753136  0.758308  1
  Fe  Fe129  1  0.039606  0.427885  0.740899  1
  Fe  Fe130  1  0.343916  0.768805  0.722580  1
  Fe  Fe131  1  0.404188  0.419803  0.758308  1
  Fe  Fe132  1  0.677249  0.435471  0.722580  1
  Fe  Fe133  1  0.372939  0.094551  0.740899  1
  Fe  Fe134  1  0.737522  0.086469  0.758308  1
  Fe  Fe135  1  0.706273  0.761218  0.740899  1
  Fe  Fe136  1  0.177249  0.935471  0.722580  1
  Fe  Fe137  1  0.237522  0.586469  0.758308  1
  Fe  Fe138  1  0.206273  0.261218  0.740899  1
  Fe  Fe139  1  0.510583  0.602138  0.722580  1
  Fe  Fe140  1  0.570855  0.253136  0.758308  1
  Fe  Fe141  1  0.843916  0.268805  0.722580  1
  Fe  Fe142  1  0.539606  0.927885  0.740899  1
  Fe  Fe143  1  0.904188  0.919803  0.758308  1
  Fe  Fe144  1  0.872939  0.594551  0.740899  1
