# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77919334
_cell_length_b   9.49892539
_cell_length_c   47.22894398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   65.20772989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe180
_cell_volume   4390.11043978
_cell_formula_units_Z   180
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  0.145814  0.038063  0.290915  1
  Fe  Fe2  1  0.527061  0.071369  0.281962  1
  Fe  Fe3  1  0.762638  0.019322  0.300977  1
  Fe  Fe4  1  0.145814  0.538063  0.290915  1
  Fe  Fe5  1  0.527061  0.571369  0.281962  1
  Fe  Fe6  1  0.762638  0.519322  0.300977  1
  Fe  Fe7  1  0.216582  0.262070  0.302574  1
  Fe  Fe8  1  0.592173  0.291149  0.292873  1
  Fe  Fe9  1  0.985276  0.316346  0.282674  1
  Fe  Fe10  1  0.216582  0.762070  0.302574  1
  Fe  Fe11  1  0.592173  0.791149  0.292873  1
  Fe  Fe12  1  0.985276  0.816346  0.282674  1
  Fe  Fe13  1  0.990692  0.982411  0.321941  1
  Fe  Fe14  1  0.374817  0.993733  0.312006  1
  Fe  Fe15  1  0.603299  0.961289  0.331667  1
  Fe  Fe16  1  0.990692  0.482411  0.321941  1
  Fe  Fe17  1  0.374817  0.493733  0.312006  1
  Fe  Fe18  1  0.603299  0.461289  0.331667  1
  Fe  Fe19  1  0.046491  0.209366  0.332742  1
  Fe  Fe20  1  0.432088  0.226048  0.324396  1
  Fe  Fe21  1  0.821954  0.246728  0.312093  1
  Fe  Fe22  1  0.046491  0.709366  0.332742  1
  Fe  Fe23  1  0.432088  0.726048  0.324396  1
  Fe  Fe24  1  0.821954  0.746728  0.312093  1
  Fe  Fe25  1  0.830458  0.920981  0.350731  1
  Fe  Fe26  1  0.214704  0.940444  0.341743  1
  Fe  Fe27  1  0.443706  0.901335  0.361243  1
  Fe  Fe28  1  0.830458  0.420981  0.350731  1
  Fe  Fe29  1  0.214704  0.440444  0.341743  1
  Fe  Fe30  1  0.443706  0.401335  0.361243  1
  Fe  Fe31  1  0.881184  0.149153  0.362199  1
  Fe  Fe32  1  0.268415  0.166360  0.352805  1
  Fe  Fe33  1  0.657248  0.187854  0.342503  1
  Fe  Fe34  1  0.881184  0.649153  0.362199  1
  Fe  Fe35  1  0.268415  0.666360  0.352805  1
  Fe  Fe36  1  0.657248  0.687854  0.342503  1
  Fe  Fe37  1  0.669506  0.861689  0.380454  1
  Fe  Fe38  1  0.055394  0.881628  0.370848  1
  Fe  Fe39  1  0.281572  0.841962  0.390319  1
  Fe  Fe40  1  0.669506  0.361689  0.380454  1
  Fe  Fe41  1  0.055394  0.381628  0.370848  1
  Fe  Fe42  1  0.281572  0.341962  0.390319  1
  Fe  Fe43  1  0.718260  0.089226  0.391647  1
  Fe  Fe44  1  0.104845  0.109105  0.382154  1
  Fe  Fe45  1  0.493352  0.128094  0.372655  1
  Fe  Fe46  1  0.718260  0.589226  0.391647  1
  Fe  Fe47  1  0.104845  0.609105  0.382154  1
  Fe  Fe48  1  0.493352  0.628094  0.372655  1
  Fe  Fe49  1  0.507180  0.802992  0.409959  1
  Fe  Fe50  1  0.893802  0.822976  0.400010  1
  Fe  Fe51  1  0.119106  0.783475  0.419647  1
  Fe  Fe52  1  0.507180  0.302992  0.409959  1
  Fe  Fe53  1  0.893802  0.322976  0.400010  1
  Fe  Fe54  1  0.119106  0.283475  0.419647  1
  Fe  Fe55  1  0.555409  0.029982  0.421254  1
  Fe  Fe56  1  0.942363  0.050193  0.411386  1
  Fe  Fe57  1  0.329848  0.069320  0.401812  1
  Fe  Fe58  1  0.555409  0.529982  0.421254  1
  Fe  Fe59  1  0.942363  0.550193  0.411386  1
  Fe  Fe60  1  0.329848  0.569320  0.401812  1
  Fe  Fe61  1  0.344567  0.744000  0.439176  1
  Fe  Fe62  1  0.731942  0.763612  0.429396  1
  Fe  Fe63  1  0.956834  0.724471  0.448906  1
  Fe  Fe64  1  0.344567  0.244000  0.439176  1
  Fe  Fe65  1  0.731942  0.263612  0.429396  1
  Fe  Fe66  1  0.956834  0.224471  0.448906  1
  Fe  Fe67  1  0.392550  0.971116  0.450601  1
  Fe  Fe68  1  0.780002  0.990965  0.440701  1
  Fe  Fe69  1  0.167395  0.010371  0.431024  1
  Fe  Fe70  1  0.392550  0.471116  0.450601  1
  Fe  Fe71  1  0.780002  0.490965  0.440701  1
  Fe  Fe72  1  0.167395  0.510371  0.431024  1
  Fe  Fe73  1  0.181980  0.685070  0.468460  1
  Fe  Fe74  1  0.569553  0.704652  0.458773  1
  Fe  Fe75  1  0.794493  0.665381  0.478255  1
  Fe  Fe76  1  0.181980  0.185070  0.468460  1
  Fe  Fe77  1  0.569553  0.204652  0.458773  1
  Fe  Fe78  1  0.794493  0.165381  0.478255  1
  Fe  Fe79  1  0.229996  0.912105  0.479872  1
  Fe  Fe80  1  0.617551  0.931801  0.470091  1
  Fe  Fe81  1  0.004874  0.951587  0.460296  1
  Fe  Fe82  1  0.229996  0.412105  0.479872  1
  Fe  Fe83  1  0.617551  0.431801  0.470091  1
  Fe  Fe84  1  0.004874  0.451587  0.460296  1
  Fe  Fe85  1  0.019488  0.626089  0.497756  1
  Fe  Fe86  1  0.407040  0.645717  0.488047  1
  Fe  Fe87  1  0.632072  0.606319  0.507606  1
  Fe  Fe88  1  0.019488  0.126089  0.497756  1
  Fe  Fe89  1  0.407040  0.145717  0.488047  1
  Fe  Fe90  1  0.632072  0.106319  0.507606  1
  Fe  Fe91  1  0.067478  0.853165  0.509146  1
  Fe  Fe92  1  0.455030  0.872793  0.499437  1
  Fe  Fe93  1  0.842446  0.892562  0.489587  1
  Fe  Fe94  1  0.067478  0.353165  0.509146  1
  Fe  Fe95  1  0.455030  0.372793  0.499437  1
  Fe  Fe96  1  0.842446  0.392562  0.489587  1
  Fe  Fe97  1  0.856967  0.567080  0.527102  1
  Fe  Fe98  1  0.244522  0.586777  0.517321  1
  Fe  Fe99  1  0.469644  0.547295  0.536897  1
  Fe  Fe100  1  0.856967  0.067080  0.527102  1
  Fe  Fe101  1  0.244522  0.086777  0.517321  1
  Fe  Fe102  1  0.469644  0.047295  0.536897  1
  Fe  Fe103  1  0.904965  0.794229  0.538420  1
  Fe  Fe104  1  0.292538  0.813812  0.528733  1
  Fe  Fe105  1  0.680025  0.833501  0.518938  1
  Fe  Fe106  1  0.904965  0.294229  0.538420  1
  Fe  Fe107  1  0.292538  0.313812  0.528733  1
  Fe  Fe108  1  0.680025  0.333501  0.518938  1
  Fe  Fe109  1  0.694516  0.507917  0.556492  1
  Fe  Fe110  1  0.081968  0.527765  0.546592  1
  Fe  Fe111  1  0.307123  0.488511  0.566169  1
  Fe  Fe112  1  0.694516  0.007917  0.556492  1
  Fe  Fe113  1  0.081968  0.027765  0.546592  1
  Fe  Fe114  1  0.307123  0.988511  0.566169  1
  Fe  Fe115  1  0.742575  0.735270  0.567797  1
  Fe  Fe116  1  0.129951  0.754882  0.558017  1
  Fe  Fe117  1  0.517684  0.774410  0.548287  1
  Fe  Fe118  1  0.742575  0.235270  0.567797  1
  Fe  Fe119  1  0.129951  0.254882  0.558017  1
  Fe  Fe120  1  0.517684  0.274410  0.548287  1
  Fe  Fe121  1  0.532155  0.448689  0.585807  1
  Fe  Fe122  1  0.919109  0.468899  0.575939  1
  Fe  Fe123  1  0.144670  0.429562  0.595381  1
  Fe  Fe124  1  0.532155  0.948689  0.585807  1
  Fe  Fe125  1  0.919109  0.968899  0.575939  1
  Fe  Fe126  1  0.144670  0.929562  0.595381  1
  Fe  Fe127  1  0.580716  0.675906  0.597183  1
  Fe  Fe128  1  0.967338  0.695890  0.587234  1
  Fe  Fe129  1  0.355412  0.715406  0.577546  1
  Fe  Fe130  1  0.580716  0.175906  0.597183  1
  Fe  Fe131  1  0.967338  0.195890  0.587234  1
  Fe  Fe132  1  0.355412  0.215406  0.577546  1
  Fe  Fe133  1  0.369673  0.389777  0.615039  1
  Fe  Fe134  1  0.756258  0.409655  0.605546  1
  Fe  Fe135  1  0.981166  0.370788  0.624538  1
  Fe  Fe136  1  0.369673  0.889777  0.615039  1
  Fe  Fe137  1  0.756258  0.909655  0.605546  1
  Fe  Fe138  1  0.981166  0.870788  0.624538  1
  Fe  Fe139  1  0.419124  0.617253  0.626345  1
  Fe  Fe140  1  0.805012  0.637193  0.616739  1
  Fe  Fe141  1  0.192946  0.656920  0.606874  1
  Fe  Fe142  1  0.419124  0.117253  0.626345  1
  Fe  Fe143  1  0.805012  0.137193  0.616739  1
  Fe  Fe144  1  0.192946  0.156920  0.606874  1
  Fe  Fe145  1  0.206103  0.332521  0.644388  1
  Fe  Fe146  1  0.593334  0.349729  0.634994  1
  Fe  Fe147  1  0.817270  0.311027  0.654690  1
  Fe  Fe148  1  0.206103  0.832521  0.644388  1
  Fe  Fe149  1  0.593334  0.849729  0.634994  1
  Fe  Fe150  1  0.817270  0.811027  0.654690  1
  Fe  Fe151  1  0.259814  0.558437  0.655450  1
  Fe  Fe152  1  0.644060  0.577900  0.646462  1
  Fe  Fe153  1  0.030812  0.597546  0.635950  1
  Fe  Fe154  1  0.259814  0.058437  0.655450  1
  Fe  Fe155  1  0.644060  0.077900  0.646462  1
  Fe  Fe156  1  0.030812  0.097546  0.635950  1
  Fe  Fe157  1  0.042430  0.272833  0.672797  1
  Fe  Fe158  1  0.428027  0.289516  0.664451  1
  Fe  Fe159  1  0.652564  0.252153  0.685100  1
  Fe  Fe160  1  0.042430  0.772833  0.672797  1
  Fe  Fe161  1  0.428027  0.789516  0.664451  1
  Fe  Fe162  1  0.652564  0.752153  0.685100  1
  Fe  Fe163  1  0.099700  0.505149  0.685187  1
  Fe  Fe164  1  0.483826  0.516470  0.675252  1
  Fe  Fe165  1  0.871219  0.537593  0.665526  1
  Fe  Fe166  1  0.099700  0.005149  0.685187  1
  Fe  Fe167  1  0.483826  0.016470  0.675252  1
  Fe  Fe168  1  0.871219  0.037593  0.665526  1
  Fe  Fe169  1  0.882345  0.207733  0.704320  1
  Fe  Fe170  1  0.257935  0.236812  0.694619  1
  Fe  Fe171  1  0.489241  0.182536  0.714519  1
  Fe  Fe172  1  0.882345  0.707733  0.704320  1
  Fe  Fe173  1  0.257935  0.736812  0.694619  1
  Fe  Fe174  1  0.489241  0.682536  0.714519  1
  Fe  Fe175  1  0.947457  0.427513  0.715231  1
  Fe  Fe176  1  0.328703  0.460819  0.706278  1
  Fe  Fe177  1  0.711880  0.479559  0.696216  1
  Fe  Fe178  1  0.947457  0.927513  0.715231  1
  Fe  Fe179  1  0.328703  0.960819  0.706278  1
  Fe  Fe180  1  0.711880  0.979559  0.696216  1
