# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28389807
_cell_length_b   13.12817196
_cell_length_c   46.96906052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5833.08842208
_cell_formula_units_Z   216
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  0.423806  0.133211  0.294231  1
  Fe  Fe2  1  0.923806  0.133211  0.294231  1
  Fe  Fe3  1  0.854824  0.495184  0.278960  1
  Fe  Fe4  1  0.991952  0.769443  0.309933  1
  Fe  Fe5  1  0.354824  0.495184  0.278960  1
  Fe  Fe6  1  0.491952  0.769443  0.309933  1
  Fe  Fe7  1  0.889655  0.314914  0.286292  1
  Fe  Fe8  1  0.389655  0.314914  0.286292  1
  Fe  Fe9  1  0.026690  0.588901  0.318916  1
  Fe  Fe10  1  0.457938  0.951458  0.302181  1
  Fe  Fe11  1  0.526690  0.588901  0.318916  1
  Fe  Fe12  1  0.957938  0.951458  0.302181  1
  Fe  Fe13  1  0.639655  0.314914  0.286292  1
  Fe  Fe14  1  0.139655  0.314914  0.286292  1
  Fe  Fe15  1  0.776690  0.588901  0.318916  1
  Fe  Fe16  1  0.207938  0.951458  0.302181  1
  Fe  Fe17  1  0.276690  0.588901  0.318916  1
  Fe  Fe18  1  0.707938  0.951458  0.302181  1
  Fe  Fe19  1  0.673806  0.133211  0.294231  1
  Fe  Fe20  1  0.173806  0.133211  0.294231  1
  Fe  Fe21  1  0.104824  0.495184  0.278960  1
  Fe  Fe22  1  0.241952  0.769443  0.309933  1
  Fe  Fe23  1  0.604824  0.495184  0.278960  1
  Fe  Fe24  1  0.741952  0.769443  0.309933  1
  Fe  Fe25  1  0.128073  0.041590  0.343559  1
  Fe  Fe26  1  0.628073  0.041590  0.343559  1
  Fe  Fe27  1  0.560082  0.405607  0.327649  1
  Fe  Fe28  1  0.696772  0.679019  0.360245  1
  Fe  Fe29  1  0.060082  0.405607  0.327649  1
  Fe  Fe30  1  0.196772  0.679019  0.360245  1
  Fe  Fe31  1  0.594046  0.223542  0.335562  1
  Fe  Fe32  1  0.094046  0.223542  0.335562  1
  Fe  Fe33  1  0.730855  0.497165  0.368861  1
  Fe  Fe34  1  0.162117  0.859664  0.351472  1
  Fe  Fe35  1  0.230855  0.497165  0.368861  1
  Fe  Fe36  1  0.662117  0.859664  0.351472  1
  Fe  Fe37  1  0.344046  0.223542  0.335562  1
  Fe  Fe38  1  0.844046  0.223542  0.335562  1
  Fe  Fe39  1  0.480855  0.497165  0.368861  1
  Fe  Fe40  1  0.912117  0.859664  0.351472  1
  Fe  Fe41  1  0.980855  0.497165  0.368861  1
  Fe  Fe42  1  0.412117  0.859664  0.351472  1
  Fe  Fe43  1  0.378073  0.041590  0.343559  1
  Fe  Fe44  1  0.878073  0.041590  0.343559  1
  Fe  Fe45  1  0.810082  0.405607  0.327649  1
  Fe  Fe46  1  0.946772  0.679019  0.360245  1
  Fe  Fe47  1  0.310082  0.405607  0.327649  1
  Fe  Fe48  1  0.446772  0.679019  0.360245  1
  Fe  Fe49  1  0.832359  0.950152  0.393463  1
  Fe  Fe50  1  0.332359  0.950152  0.393463  1
  Fe  Fe51  1  0.264525  0.314481  0.377339  1
  Fe  Fe52  1  0.400809  0.587084  0.410524  1
  Fe  Fe53  1  0.764525  0.314481  0.377339  1
  Fe  Fe54  1  0.900809  0.587084  0.410524  1
  Fe  Fe55  1  0.298405  0.132241  0.385412  1
  Fe  Fe56  1  0.798405  0.132241  0.385412  1
  Fe  Fe57  1  0.434813  0.405080  0.418958  1
  Fe  Fe58  1  0.866654  0.768768  0.401985  1
  Fe  Fe59  1  0.934813  0.405080  0.418958  1
  Fe  Fe60  1  0.366654  0.768768  0.401985  1
  Fe  Fe61  1  0.048405  0.132241  0.385412  1
  Fe  Fe62  1  0.548405  0.132241  0.385412  1
  Fe  Fe63  1  0.184813  0.405080  0.418958  1
  Fe  Fe64  1  0.616654  0.768768  0.401985  1
  Fe  Fe65  1  0.684813  0.405080  0.418958  1
  Fe  Fe66  1  0.116654  0.768768  0.401985  1
  Fe  Fe67  1  0.082359  0.950152  0.393463  1
  Fe  Fe68  1  0.582359  0.950152  0.393463  1
  Fe  Fe69  1  0.514525  0.314481  0.377339  1
  Fe  Fe70  1  0.650809  0.587084  0.410524  1
  Fe  Fe71  1  0.014525  0.314481  0.377339  1
  Fe  Fe72  1  0.150809  0.587084  0.410524  1
  Fe  Fe73  1  0.536786  0.859036  0.443766  1
  Fe  Fe74  1  0.036786  0.859036  0.443766  1
  Fe  Fe75  1  0.968699  0.222843  0.427248  1
  Fe  Fe76  1  0.104953  0.495373  0.460677  1
  Fe  Fe77  1  0.468699  0.222843  0.427248  1
  Fe  Fe78  1  0.604953  0.495373  0.460677  1
  Fe  Fe79  1  1.002655  0.040758  0.435390  1
  Fe  Fe80  1  0.502655  0.040758  0.435390  1
  Fe  Fe81  1  0.138958  0.313380  0.469017  1
  Fe  Fe82  1  0.570897  0.677265  0.452235  1
  Fe  Fe83  1  0.638958  0.313380  0.469017  1
  Fe  Fe84  1  0.070897  0.677265  0.452235  1
  Fe  Fe85  1  0.752655  0.040758  0.435390  1
  Fe  Fe86  1  0.252655  0.040758  0.435390  1
  Fe  Fe87  1  0.888958  0.313380  0.469017  1
  Fe  Fe88  1  0.320897  0.677265  0.452235  1
  Fe  Fe89  1  0.388958  0.313380  0.469017  1
  Fe  Fe90  1  0.820897  0.677265  0.452235  1
  Fe  Fe91  1  0.786786  0.859036  0.443766  1
  Fe  Fe92  1  0.286786  0.859036  0.443766  1
  Fe  Fe93  1  0.218699  0.222843  0.427248  1
  Fe  Fe94  1  0.354953  0.495373  0.460677  1
  Fe  Fe95  1  0.718699  0.222843  0.427248  1
  Fe  Fe96  1  0.854953  0.495373  0.460677  1
  Fe  Fe97  1  0.241039  0.767555  0.493960  1
  Fe  Fe98  1  0.741039  0.767555  0.493960  1
  Fe  Fe99  1  0.672934  0.131334  0.477264  1
  Fe  Fe100  1  0.809166  0.403810  0.510809  1
  Fe  Fe101  1  0.172934  0.131334  0.477264  1
  Fe  Fe102  1  0.309166  0.403810  0.510809  1
  Fe  Fe103  1  0.706977  0.949427  0.485558  1
  Fe  Fe104  1  0.206977  0.949427  0.485558  1
  Fe  Fe105  1  0.843209  0.221904  0.519104  1
  Fe  Fe106  1  0.275103  0.585682  0.502407  1
  Fe  Fe107  1  0.343209  0.221904  0.519104  1
  Fe  Fe108  1  0.775103  0.585682  0.502407  1
  Fe  Fe109  1  0.456977  0.949427  0.485558  1
  Fe  Fe110  1  0.956977  0.949427  0.485558  1
  Fe  Fe111  1  0.593209  0.221904  0.519104  1
  Fe  Fe112  1  0.025103  0.585682  0.502407  1
  Fe  Fe113  1  0.093209  0.221904  0.519104  1
  Fe  Fe114  1  0.525103  0.585682  0.502407  1
  Fe  Fe115  1  0.491039  0.767555  0.493960  1
  Fe  Fe116  1  0.991039  0.767555  0.493960  1
  Fe  Fe117  1  0.922934  0.131334  0.477264  1
  Fe  Fe118  1  0.059166  0.403810  0.510809  1
  Fe  Fe119  1  0.422934  0.131334  0.477264  1
  Fe  Fe120  1  0.559166  0.403810  0.510809  1
  Fe  Fe121  1  0.945245  0.675973  0.544132  1
  Fe  Fe122  1  0.445245  0.675973  0.544132  1
  Fe  Fe123  1  0.377185  0.039857  0.527350  1
  Fe  Fe124  1  0.513488  0.312479  0.560978  1
  Fe  Fe125  1  0.877185  0.039857  0.527350  1
  Fe  Fe126  1  0.013488  0.312479  0.560978  1
  Fe  Fe127  1  0.411190  0.857865  0.535690  1
  Fe  Fe128  1  0.911190  0.857865  0.535690  1
  Fe  Fe129  1  0.547444  0.130394  0.569120  1
  Fe  Fe130  1  0.979356  0.494201  0.552602  1
  Fe  Fe131  1  0.047444  0.130394  0.569120  1
  Fe  Fe132  1  0.479356  0.494201  0.552602  1
  Fe  Fe133  1  0.161190  0.857865  0.535690  1
  Fe  Fe134  1  0.661190  0.857865  0.535690  1
  Fe  Fe135  1  0.297444  0.130394  0.569120  1
  Fe  Fe136  1  0.729356  0.494201  0.552602  1
  Fe  Fe137  1  0.797444  0.130394  0.569120  1
  Fe  Fe138  1  0.229356  0.494201  0.552602  1
  Fe  Fe139  1  0.195245  0.675973  0.544132  1
  Fe  Fe140  1  0.695245  0.675973  0.544132  1
  Fe  Fe141  1  0.627185  0.039857  0.527350  1
  Fe  Fe142  1  0.763488  0.312479  0.560978  1
  Fe  Fe143  1  0.127185  0.039857  0.527350  1
  Fe  Fe144  1  0.263488  0.312479  0.560978  1
  Fe  Fe145  1  0.649489  0.584469  0.594383  1
  Fe  Fe146  1  0.149489  0.584469  0.594383  1
  Fe  Fe147  1  0.081329  0.948157  0.577410  1
  Fe  Fe148  1  0.217737  0.220996  0.610956  1
  Fe  Fe149  1  0.581329  0.948157  0.577410  1
  Fe  Fe150  1  0.717737  0.220996  0.610956  1
  Fe  Fe151  1  0.115333  0.766153  0.585844  1
  Fe  Fe152  1  0.615333  0.766153  0.585844  1
  Fe  Fe153  1  0.251618  0.038756  0.619029  1
  Fe  Fe154  1  0.683783  0.403086  0.602904  1
  Fe  Fe155  1  0.751618  0.038756  0.619029  1
  Fe  Fe156  1  0.183783  0.403086  0.602904  1
  Fe  Fe157  1  0.865333  0.766153  0.585844  1
  Fe  Fe158  1  0.365333  0.766153  0.585844  1
  Fe  Fe159  1  1.001618  0.038756  0.619029  1
  Fe  Fe160  1  0.433783  0.403086  0.602904  1
  Fe  Fe161  1  0.501618  0.038756  0.619029  1
  Fe  Fe162  1  0.933783  0.403086  0.602904  1
  Fe  Fe163  1  0.899489  0.584469  0.594383  1
  Fe  Fe164  1  0.399489  0.584469  0.594383  1
  Fe  Fe165  1  0.331329  0.948157  0.577410  1
  Fe  Fe166  1  0.467737  0.220996  0.610956  1
  Fe  Fe167  1  0.831329  0.948157  0.577410  1
  Fe  Fe168  1  0.967737  0.220996  0.610956  1
  Fe  Fe169  1  0.354026  0.493573  0.644896  1
  Fe  Fe170  1  0.854026  0.493573  0.644896  1
  Fe  Fe171  1  0.785288  0.856072  0.627507  1
  Fe  Fe172  1  0.922097  0.129695  0.660806  1
  Fe  Fe173  1  0.285288  0.856072  0.627507  1
  Fe  Fe174  1  0.422097  0.129695  0.660806  1
  Fe  Fe175  1  0.819371  0.674218  0.636123  1
  Fe  Fe176  1  0.319371  0.674218  0.636123  1
  Fe  Fe177  1  0.956061  0.947631  0.668719  1
  Fe  Fe178  1  0.388070  0.311647  0.652809  1
  Fe  Fe179  1  0.456061  0.947631  0.668719  1
  Fe  Fe180  1  0.888070  0.311647  0.652809  1
  Fe  Fe181  1  0.569371  0.674218  0.636123  1
  Fe  Fe182  1  0.069371  0.674218  0.636123  1
  Fe  Fe183  1  0.706061  0.947631  0.668719  1
  Fe  Fe184  1  0.138070  0.311647  0.652809  1
  Fe  Fe185  1  0.206061  0.947631  0.668719  1
  Fe  Fe186  1  0.638070  0.311647  0.652809  1
  Fe  Fe187  1  0.604026  0.493573  0.644896  1
  Fe  Fe188  1  0.104026  0.493573  0.644896  1
  Fe  Fe189  1  0.035288  0.856072  0.627507  1
  Fe  Fe190  1  0.172097  0.129695  0.660806  1
  Fe  Fe191  1  0.535288  0.856072  0.627507  1
  Fe  Fe192  1  0.672097  0.129695  0.660806  1
  Fe  Fe193  1  0.058205  0.401779  0.694186  1
  Fe  Fe194  1  0.558205  0.401779  0.694186  1
  Fe  Fe195  1  0.489453  0.764336  0.677452  1
  Fe  Fe196  1  0.626488  0.038323  0.710076  1
  Fe  Fe197  1  0.989453  0.764336  0.677452  1
  Fe  Fe198  1  0.126488  0.038323  0.710076  1
  Fe  Fe199  1  0.524191  0.583794  0.686435  1
  Fe  Fe200  1  0.024191  0.583794  0.686435  1
  Fe  Fe201  1  0.661319  0.858053  0.717408  1
  Fe  Fe202  1  0.092337  0.220026  0.702136  1
  Fe  Fe203  1  0.161319  0.858053  0.717408  1
  Fe  Fe204  1  0.592337  0.220026  0.702136  1
  Fe  Fe205  1  0.274191  0.583794  0.686435  1
  Fe  Fe206  1  0.774191  0.583794  0.686435  1
  Fe  Fe207  1  0.411319  0.858053  0.717408  1
  Fe  Fe208  1  0.842337  0.220026  0.702136  1
  Fe  Fe209  1  0.911319  0.858053  0.717408  1
  Fe  Fe210  1  0.342337  0.220026  0.702136  1
  Fe  Fe211  1  0.308205  0.401779  0.694186  1
  Fe  Fe212  1  0.808205  0.401779  0.694186  1
  Fe  Fe213  1  0.739453  0.764336  0.677452  1
  Fe  Fe214  1  0.876488  0.038323  0.710076  1
  Fe  Fe215  1  0.239453  0.764336  0.677452  1
  Fe  Fe216  1  0.376488  0.038323  0.710076  1
