# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80590099
_cell_length_b   12.71256335
_cell_length_c   50.35760581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   92.20082486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe162
_cell_volume   4353.74873382
_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  0.490629  0.365245  0.272786  1
  Fe  Fe2  1  0.535599  0.006087  0.304744  1
  Fe  Fe3  1  0.519639  0.688913  0.287285  1
  Fe  Fe4  1  0.823962  0.031912  0.272786  1
  Fe  Fe5  1  0.868932  0.672753  0.304744  1
  Fe  Fe6  1  0.157295  0.698578  0.272786  1
  Fe  Fe7  1  0.852972  0.355580  0.287285  1
  Fe  Fe8  1  0.202266  0.339420  0.304744  1
  Fe  Fe9  1  0.186306  0.022247  0.287285  1
  Fe  Fe10  1  0.618185  0.187976  0.285548  1
  Fe  Fe11  1  0.666623  0.828622  0.319168  1
  Fe  Fe12  1  0.648027  0.510065  0.301736  1
  Fe  Fe13  1  0.951518  0.854643  0.285548  1
  Fe  Fe14  1  0.999956  0.495289  0.319168  1
  Fe  Fe15  1  0.284852  0.521309  0.285548  1
  Fe  Fe16  1  0.981360  0.176732  0.301736  1
  Fe  Fe17  1  0.333290  0.161956  0.319168  1
  Fe  Fe18  1  0.314693  0.843398  0.301736  1
  Fe  Fe19  1  0.560582  0.326088  0.322282  1
  Fe  Fe20  1  0.606644  0.966195  0.355437  1
  Fe  Fe21  1  0.583296  0.646013  0.338753  1
  Fe  Fe22  1  0.893915  0.992755  0.322282  1
  Fe  Fe23  1  0.939977  0.632862  0.355437  1
  Fe  Fe24  1  0.227249  0.659421  0.322282  1
  Fe  Fe25  1  0.916629  0.312679  0.338753  1
  Fe  Fe26  1  0.273310  0.299528  0.355437  1
  Fe  Fe27  1  0.249962  0.979346  0.338753  1
  Fe  Fe28  1  0.690378  0.148453  0.336171  1
  Fe  Fe29  1  0.735170  0.788116  0.369343  1
  Fe  Fe30  1  0.712447  0.468232  0.352626  1
  Fe  Fe31  1  0.023712  0.815120  0.336171  1
  Fe  Fe32  1  0.068503  0.454782  0.369343  1
  Fe  Fe33  1  0.357045  0.481787  0.336171  1
  Fe  Fe34  1  0.045780  0.134899  0.352626  1
  Fe  Fe35  1  0.401836  0.121449  0.369343  1
  Fe  Fe36  1  0.379114  0.801566  0.352626  1
  Fe  Fe37  1  0.630182  0.286061  0.372067  1
  Fe  Fe38  1  0.676822  0.925795  0.405336  1
  Fe  Fe39  1  0.653623  0.605845  0.388686  1
  Fe  Fe40  1  0.963515  0.952728  0.372067  1
  Fe  Fe41  1  0.010155  0.592462  0.405336  1
  Fe  Fe42  1  0.296848  0.619395  0.372067  1
  Fe  Fe43  1  0.986956  0.272511  0.388686  1
  Fe  Fe44  1  0.343488  0.259129  0.405336  1
  Fe  Fe45  1  0.320289  0.939178  0.388686  1
  Fe  Fe46  1  0.758381  0.108089  0.386042  1
  Fe  Fe47  1  0.804698  0.747889  0.419304  1
  Fe  Fe48  1  0.781602  0.427972  0.402658  1
  Fe  Fe49  1  0.091714  0.774755  0.386042  1
  Fe  Fe50  1  0.138031  0.414556  0.419304  1
  Fe  Fe51  1  0.425048  0.441422  0.386042  1
  Fe  Fe52  1  0.114936  0.094638  0.402658  1
  Fe  Fe53  1  0.471365  0.081223  0.419304  1
  Fe  Fe54  1  0.448269  0.761305  0.402658  1
  Fe  Fe55  1  0.700009  0.245781  0.421972  1
  Fe  Fe56  1  0.746388  0.885619  0.455251  1
  Fe  Fe57  1  0.723197  0.565684  0.438609  1
  Fe  Fe58  1  0.033343  0.912447  0.421972  1
  Fe  Fe59  1  0.079722  0.552286  0.455251  1
  Fe  Fe60  1  0.366676  0.579114  0.421972  1
  Fe  Fe61  1  0.056530  0.232351  0.438609  1
  Fe  Fe62  1  0.413055  0.218953  0.455251  1
  Fe  Fe63  1  0.389863  0.899018  0.438609  1
  Fe  Fe64  1  0.827887  0.067839  0.435946  1
  Fe  Fe65  1  0.874253  0.707691  0.469227  1
  Fe  Fe66  1  0.851078  0.387763  0.452587  1
  Fe  Fe67  1  0.161220  0.734506  0.435946  1
  Fe  Fe68  1  0.207587  0.374358  0.469227  1
  Fe  Fe69  1  0.494554  0.401172  0.435946  1
  Fe  Fe70  1  0.184411  0.054430  0.452587  1
  Fe  Fe71  1  0.540920  0.041025  0.469227  1
  Fe  Fe72  1  0.517745  0.721097  0.452587  1
  Fe  Fe73  1  0.769567  0.205553  0.471891  1
  Fe  Fe74  1  0.815930  0.845413  0.505171  1
  Fe  Fe75  1  0.792747  0.525483  0.488531  1
  Fe  Fe76  1  0.102900  0.872220  0.471891  1
  Fe  Fe77  1  0.149264  0.512080  0.505171  1
  Fe  Fe78  1  0.436234  0.538887  0.471891  1
  Fe  Fe79  1  0.126080  0.192150  0.488531  1
  Fe  Fe80  1  0.482597  0.178746  0.505171  1
  Fe  Fe81  1  0.459413  0.858817  0.488531  1
  Fe  Fe82  1  0.897432  0.027626  0.485867  1
  Fe  Fe83  1  0.943796  0.667485  0.519148  1
  Fe  Fe84  1  0.920616  0.347555  0.502508  1
  Fe  Fe85  1  0.230766  0.694292  0.485867  1
  Fe  Fe86  1  0.277129  0.334152  0.519148  1
  Fe  Fe87  1  0.564099  0.360959  0.485867  1
  Fe  Fe88  1  0.253949  0.014222  0.502508  1
  Fe  Fe89  1  0.610462  1.000819  0.519148  1
  Fe  Fe90  1  0.587282  0.680889  0.502508  1
  Fe  Fe91  1  0.839109  0.165347  0.521812  1
  Fe  Fe92  1  0.885476  0.805200  0.555093  1
  Fe  Fe93  1  0.862285  0.485275  0.538451  1
  Fe  Fe94  1  0.172442  0.832014  0.521812  1
  Fe  Fe95  1  0.218809  0.471866  0.555093  1
  Fe  Fe96  1  0.505776  0.498681  0.521812  1
  Fe  Fe97  1  0.195618  0.151942  0.538451  1
  Fe  Fe98  1  0.552142  0.138533  0.555093  1
  Fe  Fe99  1  0.528951  0.818609  0.538451  1
  Fe  Fe100  1  0.966974  0.987419  0.535787  1
  Fe  Fe101  1  0.013353  0.627258  0.569067  1
  Fe  Fe102  1  0.990166  0.307354  0.552430  1
  Fe  Fe103  1  0.300308  0.654086  0.535787  1
  Fe  Fe104  1  0.346687  0.293925  0.569067  1
  Fe  Fe105  1  0.633641  0.320753  0.535787  1
  Fe  Fe106  1  0.323499  0.974021  0.552430  1
  Fe  Fe107  1  0.680020  0.960591  0.569067  1
  Fe  Fe108  1  0.656833  0.640688  0.552430  1
  Fe  Fe109  1  0.908664  0.125149  0.571735  1
  Fe  Fe110  1  0.954981  0.764950  0.604997  1
  Fe  Fe111  1  0.931760  0.445067  0.588381  1
  Fe  Fe112  1  0.241998  0.791816  0.571735  1
  Fe  Fe113  1  0.288315  0.431617  0.604997  1
  Fe  Fe114  1  0.575331  0.458483  0.571735  1
  Fe  Fe115  1  0.265093  0.111734  0.588381  1
  Fe  Fe116  1  0.621648  0.098283  0.604997  1
  Fe  Fe117  1  0.598427  0.778400  0.588381  1
  Fe  Fe118  1  0.036541  0.947243  0.585703  1
  Fe  Fe119  1  0.083181  0.586977  0.618971  1
  Fe  Fe120  1  0.059740  0.267194  0.602353  1
  Fe  Fe121  1  0.369874  0.613910  0.585703  1
  Fe  Fe122  1  0.416514  0.253644  0.618971  1
  Fe  Fe123  1  0.703208  0.280577  0.585703  1
  Fe  Fe124  1  0.393073  0.933861  0.602353  1
  Fe  Fe125  1  0.749848  0.920311  0.618971  1
  Fe  Fe126  1  0.726406  0.600527  0.602353  1
  Fe  Fe127  1  0.978193  0.084923  0.621696  1
  Fe  Fe128  1  0.022984  0.724585  0.654867  1
  Fe  Fe129  1  1.000915  0.404806  0.638413  1
  Fe  Fe130  1  0.311526  0.751590  0.621696  1
  Fe  Fe131  1  0.356318  0.391252  0.654867  1
  Fe  Fe132  1  0.644860  0.418256  0.621696  1
  Fe  Fe133  1  0.334249  0.071473  0.638413  1
  Fe  Fe134  1  0.689651  0.057918  0.654867  1
  Fe  Fe135  1  0.667582  0.738140  0.638413  1
  Fe  Fe136  1  0.106719  0.906844  0.635602  1
  Fe  Fe137  1  0.152780  0.546951  0.668757  1
  Fe  Fe138  1  0.130067  0.227026  0.652286  1
  Fe  Fe139  1  0.440052  0.573510  0.635602  1
  Fe  Fe140  1  0.486114  0.213617  0.668757  1
  Fe  Fe141  1  0.773385  0.240177  0.635602  1
  Fe  Fe142  1  0.463400  0.893693  0.652286  1
  Fe  Fe143  1  0.819447  0.880284  0.668757  1
  Fe  Fe144  1  0.796733  0.560359  0.652286  1
  Fe  Fe145  1  0.046740  0.044416  0.671871  1
  Fe  Fe146  1  0.095177  0.685063  0.705491  1
  Fe  Fe147  1  0.065336  0.362973  0.689302  1
  Fe  Fe148  1  0.380073  0.711083  0.671871  1
  Fe  Fe149  1  0.428511  0.351729  0.705491  1
  Fe  Fe150  1  0.713406  0.377750  0.671871  1
  Fe  Fe151  1  0.398669  0.029640  0.689302  1
  Fe  Fe152  1  0.761844  0.018396  0.705491  1
  Fe  Fe153  1  0.732003  0.696307  0.689302  1
  Fe  Fe154  1  0.177764  0.866952  0.686295  1
  Fe  Fe155  1  0.222734  0.507794  0.718253  1
  Fe  Fe156  1  0.193723  0.184125  0.703754  1
  Fe  Fe157  1  0.511097  0.533619  0.686295  1
  Fe  Fe158  1  0.556067  0.174460  0.718253  1
  Fe  Fe159  1  0.844430  0.200285  0.686295  1
  Fe  Fe160  1  0.527057  0.850792  0.703754  1
  Fe  Fe161  1  0.889400  0.841127  0.718253  1
  Fe  Fe162  1  0.860390  0.517459  0.703754  1
