# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21755465
_cell_length_b   12.60252150
_cell_length_c   46.35879517
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.16627114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe162
_cell_volume   4213.75407202
_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  0.306673  0.359917  0.318186  1
  Fe  Fe2  1  0.360322  0.013158  0.349168  1
  Fe  Fe3  1  0.329374  0.685631  0.333440  1
  Fe  Fe4  1  0.640006  0.026583  0.318186  1
  Fe  Fe5  1  0.693655  0.679825  0.349168  1
  Fe  Fe6  1  -0.026660  0.693250  0.318186  1
  Fe  Fe7  1  0.662707  0.352298  0.333440  1
  Fe  Fe8  1  0.026988  0.346491  0.349168  1
  Fe  Fe9  1  -0.003960  0.018964  0.333440  1
  Fe  Fe10  1  0.473340  0.193250  0.318186  1
  Fe  Fe11  1  0.526988  0.846491  0.349168  1
  Fe  Fe12  1  0.496040  0.518964  0.333440  1
  Fe  Fe13  1  0.806673  0.859917  0.318186  1
  Fe  Fe14  1  0.860322  0.513158  0.349168  1
  Fe  Fe15  1  0.140006  0.526583  0.318186  1
  Fe  Fe16  1  0.829374  0.185631  0.333440  1
  Fe  Fe17  1  0.193655  0.179825  0.349168  1
  Fe  Fe18  1  0.162707  0.852298  0.333440  1
  Fe  Fe19  1  0.401145  0.328294  0.366983  1
  Fe  Fe20  1  0.465710  0.972587  0.399427  1
  Fe  Fe21  1  0.433478  0.650906  0.383017  1
  Fe  Fe22  1  0.734478  0.994961  0.366983  1
  Fe  Fe23  1  0.799043  0.639254  0.399427  1
  Fe  Fe24  1  0.067812  0.661627  0.366983  1
  Fe  Fe25  1  0.766812  0.317573  0.383017  1
  Fe  Fe26  1  0.132376  0.305921  0.399427  1
  Fe  Fe27  1  0.100145  0.984240  0.383017  1
  Fe  Fe28  1  0.567812  0.161627  0.366983  1
  Fe  Fe29  1  0.632376  0.805921  0.399427  1
  Fe  Fe30  1  0.600145  0.484240  0.383017  1
  Fe  Fe31  1  0.901145  0.828294  0.366983  1
  Fe  Fe32  1  0.965710  0.472587  0.399427  1
  Fe  Fe33  1  0.234478  0.494961  0.366983  1
  Fe  Fe34  1  0.933478  0.150906  0.383017  1
  Fe  Fe35  1  0.299043  0.139254  0.399427  1
  Fe  Fe36  1  0.266812  0.817573  0.383017  1
  Fe  Fe37  1  0.502477  0.292215  0.416591  1
  Fe  Fe38  1  0.569342  0.934867  0.449531  1
  Fe  Fe39  1  0.535698  0.613778  0.432989  1
  Fe  Fe40  1  0.835810  0.958881  0.416591  1
  Fe  Fe41  1  0.902676  0.601534  0.449531  1
  Fe  Fe42  1  0.169144  0.625548  0.416591  1
  Fe  Fe43  1  0.869031  0.280445  0.432989  1
  Fe  Fe44  1  0.236009  0.268200  0.449531  1
  Fe  Fe45  1  0.202365  0.947111  0.432989  1
  Fe  Fe46  1  0.669144  0.125548  0.416591  1
  Fe  Fe47  1  0.736009  0.768200  0.449531  1
  Fe  Fe48  1  0.702365  0.447111  0.432989  1
  Fe  Fe49  1  0.002477  0.792215  0.416591  1
  Fe  Fe50  1  0.069342  0.434867  0.449531  1
  Fe  Fe51  1  0.335810  0.458881  0.416591  1
  Fe  Fe52  1  0.035698  0.113778  0.432989  1
  Fe  Fe53  1  0.402676  0.101534  0.449531  1
  Fe  Fe54  1  0.369031  0.780445  0.432989  1
  Fe  Fe55  1  0.604462  0.255336  0.466395  1
  Fe  Fe56  1  0.672216  0.897526  0.499528  1
  Fe  Fe57  1  0.638293  0.576516  0.482932  1
  Fe  Fe58  1  0.937796  0.922002  0.466395  1
  Fe  Fe59  1  0.005549  0.564192  0.499528  1
  Fe  Fe60  1  0.271129  0.588669  0.466395  1
  Fe  Fe61  1  -0.028374  0.243182  0.482932  1
  Fe  Fe62  1  0.338883  0.230859  0.499528  1
  Fe  Fe63  1  0.304960  0.909849  0.482932  1
  Fe  Fe64  1  0.771129  0.088669  0.466395  1
  Fe  Fe65  1  0.838883  0.730859  0.499528  1
  Fe  Fe66  1  0.804960  0.409849  0.482932  1
  Fe  Fe67  1  0.104462  0.755336  0.466395  1
  Fe  Fe68  1  0.172216  0.397526  0.499528  1
  Fe  Fe69  1  0.437796  0.422002  0.466395  1
  Fe  Fe70  1  0.138293  0.076516  0.482932  1
  Fe  Fe71  1  0.505549  0.064192  0.499528  1
  Fe  Fe72  1  0.471626  0.743182  0.482932  1
  Fe  Fe73  1  0.706898  0.218225  0.516283  1
  Fe  Fe74  1  0.774851  0.860306  0.549467  1
  Fe  Fe75  1  0.740875  0.539266  0.532875  1
  Fe  Fe76  1  0.040231  0.884892  0.516283  1
  Fe  Fe77  1  0.108185  0.526973  0.549467  1
  Fe  Fe78  1  0.373565  0.551559  0.516283  1
  Fe  Fe79  1  0.074208  0.205932  0.532875  1
  Fe  Fe80  1  0.441518  0.193640  0.549467  1
  Fe  Fe81  1  0.407541  0.872599  0.532875  1
  Fe  Fe82  1  0.873565  0.051559  0.516283  1
  Fe  Fe83  1  0.941518  0.693640  0.549467  1
  Fe  Fe84  1  0.907541  0.372599  0.532875  1
  Fe  Fe85  1  0.206898  0.718225  0.516283  1
  Fe  Fe86  1  0.274851  0.360306  0.549467  1
  Fe  Fe87  1  0.540231  0.384892  0.516283  1
  Fe  Fe88  1  0.240875  0.039266  0.532875  1
  Fe  Fe89  1  0.608185  0.026973  0.549467  1
  Fe  Fe90  1  0.574208  0.705932  0.532875  1
  Fe  Fe91  1  0.809533  0.181006  0.566223  1
  Fe  Fe92  1  0.877287  0.823196  0.599356  1
  Fe  Fe93  1  0.843456  0.502016  0.582818  1
  Fe  Fe94  1  0.142867  0.847673  0.566223  1
  Fe  Fe95  1  0.210620  0.489863  0.599356  1
  Fe  Fe96  1  0.476200  0.514339  0.566223  1
  Fe  Fe97  1  0.176790  0.168683  0.582818  1
  Fe  Fe98  1  0.543954  0.156529  0.599356  1
  Fe  Fe99  1  0.510123  0.835349  0.582818  1
  Fe  Fe100  1  -0.023800  0.014339  0.566223  1
  Fe  Fe101  1  0.043954  0.656529  0.599356  1
  Fe  Fe102  1  0.010123  0.335349  0.582818  1
  Fe  Fe103  1  0.309533  0.681006  0.566223  1
  Fe  Fe104  1  0.377287  0.323196  0.599356  1
  Fe  Fe105  1  0.642867  0.347673  0.566223  1
  Fe  Fe106  1  0.343456  1.002016  0.582818  1
  Fe  Fe107  1  0.710620  0.989863  0.599356  1
  Fe  Fe108  1  0.676790  0.668683  0.582818  1
  Fe  Fe109  1  0.912407  0.143664  0.616220  1
  Fe  Fe110  1  -0.020728  0.786317  0.649160  1
  Fe  Fe111  1  0.946051  0.464754  0.632762  1
  Fe  Fe112  1  0.245740  0.810331  0.616220  1
  Fe  Fe113  1  0.312606  0.452984  0.649160  1
  Fe  Fe114  1  0.579074  0.476998  0.616220  1
  Fe  Fe115  1  0.279385  0.131420  0.632762  1
  Fe  Fe116  1  0.645939  0.119650  0.649160  1
  Fe  Fe117  1  0.612718  0.798087  0.632762  1
  Fe  Fe118  1  0.079074  0.976998  0.616220  1
  Fe  Fe119  1  0.145939  0.619650  0.649160  1
  Fe  Fe120  1  0.112718  0.298087  0.632762  1
  Fe  Fe121  1  0.412407  0.643664  0.616220  1
  Fe  Fe122  1  0.479272  0.286317  0.649160  1
  Fe  Fe123  1  0.745740  0.310331  0.616220  1
  Fe  Fe124  1  0.446051  0.964754  0.632762  1
  Fe  Fe125  1  0.812606  0.952984  0.649160  1
  Fe  Fe126  1  0.779385  0.631420  0.632762  1
  Fe  Fe127  1  0.016040  0.105944  0.666323  1
  Fe  Fe128  1  0.080604  0.750238  0.698768  1
  Fe  Fe129  1  0.048271  0.427625  0.682734  1
  Fe  Fe130  1  0.349373  0.772611  0.666323  1
  Fe  Fe131  1  0.413938  0.416904  0.698768  1
  Fe  Fe132  1  0.682706  0.439278  0.666323  1
  Fe  Fe133  1  0.381604  0.094292  0.682734  1
  Fe  Fe134  1  0.747271  0.083571  0.698768  1
  Fe  Fe135  1  0.714938  0.760959  0.682734  1
  Fe  Fe136  1  0.182706  0.939278  0.666323  1
  Fe  Fe137  1  0.247271  0.583571  0.698768  1
  Fe  Fe138  1  0.214938  0.260959  0.682734  1
  Fe  Fe139  1  0.516040  0.605944  0.666323  1
  Fe  Fe140  1  0.580604  0.250238  0.698768  1
  Fe  Fe141  1  0.849373  0.272611  0.666323  1
  Fe  Fe142  1  0.548271  0.927625  0.682734  1
  Fe  Fe143  1  0.913938  0.916904  0.698768  1
  Fe  Fe144  1  0.881604  0.594292  0.682734  1
  Fe  Fe145  1  0.121428  0.065374  0.716583  1
  Fe  Fe146  1  0.175076  0.718615  0.747564  1
  Fe  Fe147  1  0.152376  0.392901  0.732311  1
  Fe  Fe148  1  0.454761  0.732040  0.716583  1
  Fe  Fe149  1  0.508409  0.385282  0.747564  1
  Fe  Fe150  1  0.788094  0.398707  0.716583  1
  Fe  Fe151  1  0.485709  0.059567  0.732311  1
  Fe  Fe152  1  0.841743  0.051948  0.747564  1
  Fe  Fe153  1  0.819042  0.726234  0.732311  1
  Fe  Fe154  1  0.288094  0.898707  0.716583  1
  Fe  Fe155  1  0.341743  0.551948  0.747564  1
  Fe  Fe156  1  0.319042  0.226234  0.732311  1
  Fe  Fe157  1  0.621428  0.565374  0.716583  1
  Fe  Fe158  1  0.675076  0.218615  0.747564  1
  Fe  Fe159  1  0.954761  0.232040  0.716583  1
  Fe  Fe160  1  0.652376  0.892901  0.732311  1
  Fe  Fe161  1  0.008409  0.885282  0.747564  1
  Fe  Fe162  1  -0.014291  0.559567  0.732311  1
