# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95733970
_cell_length_b   8.75236183
_cell_length_c   44.75573727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   84.26082953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe144
_cell_volume   3491.16698327
_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  0.891532  0.288902  0.349939  1
  Fe  Fe2  1  0.212708  0.922176  0.346835  1
  Fe  Fe3  1  0.331252  0.356615  0.317344  1
  Fe  Fe4  1  0.599518  0.630349  0.356252  1
  Fe  Fe5  1  0.640051  0.038079  0.313575  1
  Fe  Fe6  1  0.623694  0.311445  0.328269  1
  Fe  Fe7  1  0.994154  0.715223  0.308490  1
  Fe  Fe8  1  0.939735  1.001940  0.334817  1
  Fe  Fe9  1  0.264508  0.644611  0.332519  1
  Fe  Fe10  1  0.722958  0.102641  0.362166  1
  Fe  Fe11  1  0.033844  0.746380  0.359630  1
  Fe  Fe12  1  0.129614  0.183563  0.326213  1
  Fe  Fe13  1  0.510628  0.557114  0.308664  1
  Fe  Fe14  1  0.465419  0.825474  0.324521  1
  Fe  Fe15  1  0.402212  0.106632  0.339887  1
  Fe  Fe16  1  0.790007  0.533536  0.317609  1
  Fe  Fe17  1  0.769079  0.809995  0.343618  1
  Fe  Fe18  1  0.078377  0.467734  0.340827  1
  Fe  Fe19  1  0.836923  0.203525  0.405069  1
  Fe  Fe20  1  0.145881  0.849602  0.401730  1
  Fe  Fe21  1  0.236729  0.281577  0.371151  1
  Fe  Fe22  1  0.525506  0.561654  0.408071  1
  Fe  Fe23  1  0.550434  0.920189  0.370695  1
  Fe  Fe24  1  0.499521  0.208227  0.384769  1
  Fe  Fe25  1  0.858644  0.565408  0.368113  1
  Fe  Fe26  1  0.881294  0.920784  0.389628  1
  Fe  Fe27  1  0.193676  0.561390  0.386368  1
  Fe  Fe28  1  0.658052  0.024159  0.414083  1
  Fe  Fe29  1  0.969281  0.668039  0.411137  1
  Fe  Fe30  1  0.058156  0.101298  0.379496  1
  Fe  Fe31  1  0.419043  0.456845  0.362650  1
  Fe  Fe32  1  0.370463  0.742928  0.377640  1
  Fe  Fe33  1  0.321919  0.027537  0.392196  1
  Fe  Fe34  1  0.678477  0.387928  0.377569  1
  Fe  Fe35  1  0.706322  0.739674  0.399378  1
  Fe  Fe36  1  0.014103  0.382103  0.395559  1
  Fe  Fe37  1  0.768055  0.125745  0.458136  1
  Fe  Fe38  1  0.077125  0.769398  0.455169  1
  Fe  Fe39  1  0.170523  0.200577  0.424674  1
  Fe  Fe40  1  0.457945  0.483130  0.460754  1
  Fe  Fe41  1  0.478927  0.844915  0.422536  1
  Fe  Fe42  1  0.431903  0.128471  0.437344  1
  Fe  Fe43  1  0.790707  0.488037  0.420476  1
  Fe  Fe44  1  0.814915  0.841978  0.443223  1
  Fe  Fe45  1  0.123850  0.484823  0.440033  1
  Fe  Fe46  1  0.589302  0.946385  0.466899  1
  Fe  Fe47  1  0.899617  0.589411  0.464239  1
  Fe  Fe48  1  0.992600  0.021385  0.433950  1
  Fe  Fe49  1  0.348234  0.381292  0.416199  1
  Fe  Fe50  1  0.300539  0.665432  0.431090  1
  Fe  Fe51  1  0.254340  0.949260  0.446102  1
  Fe  Fe52  1  0.610821  0.308222  0.429119  1
  Fe  Fe53  1  0.636371  0.662689  0.452117  1
  Fe  Fe54  1  0.946676  0.304805  0.449106  1
  Fe  Fe55  1  0.699334  0.047876  0.511190  1
  Fe  Fe56  1  0.008595  0.691043  0.508398  1
  Fe  Fe57  1  0.102411  0.123146  0.478336  1
  Fe  Fe58  1  0.389974  0.404734  0.513857  1
  Fe  Fe59  1  0.410936  0.766807  0.475637  1
  Fe  Fe60  1  0.364285  0.050461  0.490593  1
  Fe  Fe61  1  0.721162  0.409726  0.473125  1
  Fe  Fe62  1  0.746308  0.764007  0.496257  1
  Fe  Fe63  1  0.055585  0.406968  0.493371  1
  Fe  Fe64  1  0.521288  0.868092  0.519999  1
  Fe  Fe65  1  0.830618  0.511400  0.517341  1
  Fe  Fe66  1  0.924410  0.943612  0.487346  1
  Fe  Fe67  1  0.280197  0.302919  0.469387  1
  Fe  Fe68  1  0.233172  0.586894  0.484457  1
  Fe  Fe69  1  0.186439  0.870754  0.499464  1
  Fe  Fe70  1  0.542419  0.230114  0.481842  1
  Fe  Fe71  1  0.568173  0.584396  0.505084  1
  Fe  Fe72  1  0.877551  0.227478  0.502334  1
  Fe  Fe73  1  0.631479  0.969411  0.564356  1
  Fe  Fe74  1  0.939931  0.613553  0.561681  1
  Fe  Fe75  1  0.033884  0.045290  0.531549  1
  Fe  Fe76  1  0.321522  0.326747  0.566933  1
  Fe  Fe77  1  0.343165  0.688391  0.528810  1
  Fe  Fe78  1  0.296333  0.972156  0.543734  1
  Fe  Fe79  1  0.652433  0.331741  0.526200  1
  Fe  Fe80  1  0.678258  0.685886  0.549447  1
  Fe  Fe81  1  0.986676  0.329469  0.546617  1
  Fe  Fe82  1  0.453555  0.789638  0.573140  1
  Fe  Fe83  1  0.762097  0.433650  0.570664  1
  Fe  Fe84  1  0.855985  0.865537  0.540475  1
  Fe  Fe85  1  0.211864  0.225048  0.522681  1
  Fe  Fe86  1  0.164774  0.508939  0.537670  1
  Fe  Fe87  1  0.118176  0.792719  0.552605  1
  Fe  Fe88  1  0.474323  0.151937  0.534965  1
  Fe  Fe89  1  0.500205  0.506303  0.558259  1
  Fe  Fe90  1  0.809038  0.149488  0.555496  1
  Fe  Fe91  1  0.563537  0.890738  0.617721  1
  Fe  Fe92  1  0.871059  0.537234  0.615350  1
  Fe  Fe93  1  0.965282  0.966779  0.584645  1
  Fe  Fe94  1  0.252889  0.248417  0.619418  1
  Fe  Fe95  1  0.274326  0.610505  0.581858  1
  Fe  Fe96  1  0.228308  0.893974  0.596755  1
  Fe  Fe97  1  0.584411  0.253246  0.579349  1
  Fe  Fe98  1  0.611153  0.608061  0.602924  1
  Fe  Fe99  1  0.918091  0.251341  0.599789  1
  Fe  Fe100  1  0.385346  0.710531  0.625776  1
  Fe  Fe101  1  0.694399  0.355223  0.623959  1
  Fe  Fe102  1  0.787807  0.787632  0.593940  1
  Fe  Fe103  1  0.143134  0.146786  0.575671  1
  Fe  Fe104  1  0.095285  0.431579  0.590792  1
  Fe  Fe105  1  0.049808  0.716015  0.606034  1
  Fe  Fe106  1  0.406455  0.073237  0.587955  1
  Fe  Fe107  1  0.432420  0.428396  0.611140  1
  Fe  Fe108  1  0.741403  0.070546  0.608818  1
  Fe  Fe109  1  0.486854  0.814355  0.671065  1
  Fe  Fe110  1  0.806279  0.456184  0.669173  1
  Fe  Fe111  1  0.896157  0.887602  0.638338  1
  Fe  Fe112  1  0.184087  0.170762  0.670714  1
  Fe  Fe113  1  0.204831  0.532885  0.634553  1
  Fe  Fe114  1  0.161959  0.817578  0.650579  1
  Fe  Fe115  1  0.516722  0.174807  0.632136  1
  Fe  Fe116  1  0.544267  0.529023  0.656030  1
  Fe  Fe117  1  0.850421  0.173103  0.653172  1
  Fe  Fe118  1  0.316341  0.630563  0.677641  1
  Fe  Fe119  1  0.628241  0.277674  0.677026  1
  Fe  Fe120  1  0.718469  0.711068  0.648437  1
  Fe  Fe121  1  0.073883  0.067118  0.628388  1
  Fe  Fe122  1  0.026731  0.354332  0.643729  1
  Fe  Fe123  1  0.983089  0.638029  0.660144  1
  Fe  Fe124  1  0.337948  0.995283  0.640786  1
  Fe  Fe125  1  0.364704  0.350559  0.663059  1
  Fe  Fe126  1  0.670456  0.992178  0.662563  1
  Fe  Fe127  1  0.390387  0.713906  0.725189  1
  Fe  Fe128  1  0.735709  0.367028  0.722803  1
  Fe  Fe129  1  0.829634  0.815035  0.693442  1
  Fe  Fe130  1  0.036504  0.048169  0.732049  1
  Fe  Fe131  1  0.145438  0.449230  0.687454  1
  Fe  Fe132  1  0.103746  0.738811  0.704820  1
  Fe  Fe133  1  0.443801  0.108195  0.683852  1
  Fe  Fe134  1  0.461363  0.443388  0.708677  1
  Fe  Fe135  1  0.777914  0.091948  0.707178  1
  Fe  Fe136  1  0.224217  0.500084  0.736415  1
  Fe  Fe137  1  0.529051  0.192390  0.731007  1
  Fe  Fe138  1  0.644757  0.631461  0.701533  1
  Fe  Fe139  1  0.007866  0.991002  0.680766  1
  Fe  Fe140  1  0.970537  0.269247  0.698227  1
  Fe  Fe141  1  0.920638  0.553937  0.713832  1
  Fe  Fe142  1  0.264371  0.943206  0.698639  1
  Fe  Fe143  1  0.251719  0.217595  0.721170  1
  Fe  Fe144  1  0.577273  0.917543  0.716315  1
