# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.42323032
_cell_length_b   11.39216257
_cell_length_c   45.90289216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   126.32741881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe204
_cell_volume   5655.18632649
_cell_formula_units_Z   204
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  1.004423  0.890941  0.309736  1
  Fe  Fe2  1  0.671089  0.890941  0.309736  1
  Fe  Fe3  1  0.596589  0.410116  0.298660  1
  Fe  Fe4  1  0.337756  0.890941  0.309736  1
  Fe  Fe5  1  0.263256  0.410116  0.298660  1
  Fe  Fe6  1  0.929922  0.410116  0.298660  1
  Fe  Fe7  1  0.381568  0.135360  0.315679  1
  Fe  Fe8  1  0.048234  0.135360  0.315679  1
  Fe  Fe9  1  0.966070  0.650332  0.303728  1
  Fe  Fe10  1  0.714901  0.135360  0.315679  1
  Fe  Fe11  1  0.632737  0.650332  0.303728  1
  Fe  Fe12  1  0.299404  0.650332  0.303728  1
  Fe  Fe13  1  0.820844  0.846061  0.333192  1
  Fe  Fe14  1  0.487510  0.846061  0.333192  1
  Fe  Fe15  1  0.412552  0.370923  0.321652  1
  Fe  Fe16  1  0.154177  0.846061  0.333192  1
  Fe  Fe17  1  0.079219  0.370923  0.321652  1
  Fe  Fe18  1  0.745886  0.370923  0.321652  1
  Fe  Fe19  1  0.192318  0.082361  0.339156  1
  Fe  Fe20  1  0.858985  0.082361  0.339156  1
  Fe  Fe21  1  0.783312  0.608713  0.327513  1
  Fe  Fe22  1  0.525651  0.082361  0.339156  1
  Fe  Fe23  1  0.449978  0.608713  0.327513  1
  Fe  Fe24  1  0.116645  0.608713  0.327513  1
  Fe  Fe25  1  0.635102  0.785597  0.358201  1
  Fe  Fe26  1  0.301769  0.785597  0.358201  1
  Fe  Fe27  1  0.228408  0.315754  0.347644  1
  Fe  Fe28  1  0.968436  0.785597  0.358201  1
  Fe  Fe29  1  0.895075  0.315754  0.347644  1
  Fe  Fe30  1  0.561741  0.315754  0.347644  1
  Fe  Fe31  1  0.005614  0.021855  0.364158  1
  Fe  Fe32  1  0.672281  0.021855  0.364158  1
  Fe  Fe33  1  0.597715  0.549553  0.352353  1
  Fe  Fe34  1  0.338948  0.021855  0.364158  1
  Fe  Fe35  1  0.264381  0.549553  0.352353  1
  Fe  Fe36  1  0.931048  0.549553  0.352353  1
  Fe  Fe37  1  0.449658  0.730942  0.382118  1
  Fe  Fe38  1  0.116325  0.730942  0.382118  1
  Fe  Fe39  1  0.041628  0.257909  0.370384  1
  Fe  Fe40  1  0.782992  0.730942  0.382118  1
  Fe  Fe41  1  0.708295  0.257909  0.370384  1
  Fe  Fe42  1  0.374962  0.257909  0.370384  1
  Fe  Fe43  1  0.819870  0.966583  0.388136  1
  Fe  Fe44  1  0.486537  0.966583  0.388136  1
  Fe  Fe45  1  0.413428  0.495348  0.376490  1
  Fe  Fe46  1  0.153204  0.966583  0.388136  1
  Fe  Fe47  1  0.080094  0.495348  0.376490  1
  Fe  Fe48  1  0.746761  0.495348  0.376490  1
  Fe  Fe49  1  0.264259  0.673938  0.406862  1
  Fe  Fe50  1  0.930925  0.673938  0.406862  1
  Fe  Fe51  1  0.856395  0.201045  0.395069  1
  Fe  Fe52  1  0.597592  0.673938  0.406862  1
  Fe  Fe53  1  0.523062  0.201045  0.395069  1
  Fe  Fe54  1  0.189728  0.201045  0.395069  1
  Fe  Fe55  1  0.634090  0.909476  0.412830  1
  Fe  Fe56  1  0.300757  0.909476  0.412830  1
  Fe  Fe57  1  0.226942  0.437698  0.400951  1
  Fe  Fe58  1  0.967424  0.909476  0.412830  1
  Fe  Fe59  1  0.893609  0.437698  0.400951  1
  Fe  Fe60  1  0.560275  0.437698  0.400951  1
  Fe  Fe61  1  0.078426  0.617775  0.431029  1
  Fe  Fe62  1  0.745093  0.617775  0.431029  1
  Fe  Fe63  1  0.670625  0.145230  0.418978  1
  Fe  Fe64  1  0.411760  0.617775  0.431029  1
  Fe  Fe65  1  0.337292  0.145230  0.418978  1
  Fe  Fe66  1  1.003958  0.145230  0.418978  1
  Fe  Fe67  1  0.448577  0.853515  0.437062  1
  Fe  Fe68  1  0.115244  0.853515  0.437062  1
  Fe  Fe69  1  0.041325  0.381572  0.425127  1
  Fe  Fe70  1  0.781911  0.853515  0.437062  1
  Fe  Fe71  1  0.707992  0.381572  0.425127  1
  Fe  Fe72  1  0.374659  0.381572  0.425127  1
  Fe  Fe73  1  0.892654  0.560961  0.455472  1
  Fe  Fe74  1  0.559321  0.560961  0.455472  1
  Fe  Fe75  1  0.485148  0.088718  0.443420  1
  Fe  Fe76  1  0.225987  0.560961  0.455472  1
  Fe  Fe77  1  0.151815  0.088718  0.443420  1
  Fe  Fe78  1  0.818482  0.088718  0.443420  1
  Fe  Fe79  1  0.262823  0.796813  0.461512  1
  Fe  Fe80  1  0.929490  0.796813  0.461512  1
  Fe  Fe81  1  0.855448  0.324776  0.449460  1
  Fe  Fe82  1  0.596157  0.796813  0.461512  1
  Fe  Fe83  1  0.522115  0.324776  0.449460  1
  Fe  Fe84  1  0.188782  0.324776  0.449460  1
  Fe  Fe85  1  0.706875  0.504577  0.479734  1
  Fe  Fe86  1  0.373542  0.504577  0.479734  1
  Fe  Fe87  1  0.299487  0.032514  0.467639  1
  Fe  Fe88  1  0.040209  0.504577  0.479734  1
  Fe  Fe89  1  0.966153  0.032514  0.467639  1
  Fe  Fe90  1  0.632820  0.032514  0.467639  1
  Fe  Fe91  1  0.077149  0.740475  0.485808  1
  Fe  Fe92  1  0.743816  0.740475  0.485808  1
  Fe  Fe93  1  0.669829  0.268488  0.473744  1
  Fe  Fe94  1  0.410483  0.740475  0.485808  1
  Fe  Fe95  1  0.336495  0.268488  0.473744  1
  Fe  Fe96  1  1.003162  0.268488  0.473744  1
  Fe  Fe97  1  0.521194  0.448078  0.504080  1
  Fe  Fe98  1  0.187860  0.448078  0.504080  1
  Fe  Fe99  1  0.113874  0.976098  0.491990  1
  Fe  Fe100  1  0.854527  0.448078  0.504080  1
  Fe  Fe101  1  0.780540  0.976098  0.491990  1
  Fe  Fe102  1  0.447207  0.976098  0.491990  1
  Fe  Fe103  1  0.891414  0.683982  0.510139  1
  Fe  Fe104  1  0.558081  0.683982  0.510139  1
  Fe  Fe105  1  0.484094  0.212002  0.498049  1
  Fe  Fe106  1  0.224747  0.683982  0.510139  1
  Fe  Fe107  1  0.150761  0.212002  0.498049  1
  Fe  Fe108  1  0.817428  0.212002  0.498049  1
  Fe  Fe109  1  0.335459  0.391592  0.528386  1
  Fe  Fe110  1  1.002126  0.391592  0.528386  1
  Fe  Fe111  1  0.928138  0.919605  0.516322  1
  Fe  Fe112  1  0.668792  0.391592  0.528386  1
  Fe  Fe113  1  0.594805  0.919605  0.516322  1
  Fe  Fe114  1  0.261472  0.919605  0.516322  1
  Fe  Fe115  1  0.705801  0.627566  0.534491  1
  Fe  Fe116  1  0.372468  0.627566  0.534491  1
  Fe  Fe117  1  0.298413  0.155503  0.522395  1
  Fe  Fe118  1  0.039134  0.627566  0.534491  1
  Fe  Fe119  1  0.965079  0.155503  0.522395  1
  Fe  Fe120  1  0.631746  0.155503  0.522395  1
  Fe  Fe121  1  0.149839  0.335304  0.552670  1
  Fe  Fe122  1  0.816506  0.335304  0.552670  1
  Fe  Fe123  1  0.742465  0.863267  0.540618  1
  Fe  Fe124  1  0.483173  0.335304  0.552670  1
  Fe  Fe125  1  0.409131  0.863267  0.540618  1
  Fe  Fe126  1  0.075798  0.863267  0.540618  1
  Fe  Fe127  1  0.520139  0.571361  0.558709  1
  Fe  Fe128  1  0.186806  0.571361  0.558709  1
  Fe  Fe129  1  0.112634  0.099119  0.546657  1
  Fe  Fe130  1  0.853473  0.571361  0.558709  1
  Fe  Fe131  1  0.779300  0.099119  0.546657  1
  Fe  Fe132  1  0.445967  0.099119  0.546657  1
  Fe  Fe133  1  0.963962  0.278508  0.577002  1
  Fe  Fe134  1  0.630629  0.278508  0.577002  1
  Fe  Fe135  1  0.556711  0.806565  0.565067  1
  Fe  Fe136  1  0.297296  0.278508  0.577002  1
  Fe  Fe137  1  0.223377  0.806565  0.565067  1
  Fe  Fe138  1  0.890044  0.806565  0.565067  1
  Fe  Fe139  1  0.334663  0.514850  0.583151  1
  Fe  Fe140  1  1.001330  0.514850  0.583151  1
  Fe  Fe141  1  0.926861  0.042305  0.571100  1
  Fe  Fe142  1  0.667996  0.514850  0.583151  1
  Fe  Fe143  1  0.593528  0.042305  0.571100  1
  Fe  Fe144  1  0.260195  0.042305  0.571100  1
  Fe  Fe145  1  0.778346  0.222382  0.601178  1
  Fe  Fe146  1  0.445012  0.222382  0.601178  1
  Fe  Fe147  1  0.371197  0.750604  0.589300  1
  Fe  Fe148  1  0.111679  0.222382  0.601178  1
  Fe  Fe149  1  0.037864  0.750604  0.589300  1
  Fe  Fe150  1  0.704531  0.750604  0.589300  1
  Fe  Fe151  1  0.148893  0.459034  0.607060  1
  Fe  Fe152  1  0.815559  0.459034  0.607060  1
  Fe  Fe153  1  0.741029  0.986142  0.595267  1
  Fe  Fe154  1  0.482226  0.459034  0.607060  1
  Fe  Fe155  1  0.407696  0.986142  0.595267  1
  Fe  Fe156  1  0.074362  0.986142  0.595267  1
  Fe  Fe157  1  0.591860  0.164732  0.625640  1
  Fe  Fe158  1  0.258527  0.164732  0.625640  1
  Fe  Fe159  1  0.185417  0.693497  0.613994  1
  Fe  Fe160  1  0.925193  0.164732  0.625640  1
  Fe  Fe161  1  0.852084  0.693497  0.613994  1
  Fe  Fe162  1  0.518751  0.693497  0.613994  1
  Fe  Fe163  1  0.963659  0.402171  0.631745  1
  Fe  Fe164  1  0.630326  0.402171  0.631745  1
  Fe  Fe165  1  0.555630  0.929138  0.620011  1
  Fe  Fe166  1  0.296993  0.402171  0.631745  1
  Fe  Fe167  1  0.222296  0.929138  0.620011  1
  Fe  Fe168  1  0.888963  0.929138  0.620011  1
  Fe  Fe169  1  0.407573  0.110527  0.649777  1
  Fe  Fe170  1  0.074240  0.110527  0.649777  1
  Fe  Fe171  1  0.999673  0.638224  0.637971  1
  Fe  Fe172  1  0.740906  0.110527  0.649777  1
  Fe  Fe173  1  0.666340  0.638224  0.637971  1
  Fe  Fe174  1  0.333007  0.638224  0.637971  1
  Fe  Fe175  1  0.776880  0.344326  0.654485  1
  Fe  Fe176  1  0.443547  0.344326  0.654485  1
  Fe  Fe177  1  0.370185  0.874483  0.643929  1
  Fe  Fe178  1  0.110213  0.344326  0.654485  1
  Fe  Fe179  1  0.036852  0.874483  0.643929  1
  Fe  Fe180  1  0.703519  0.874483  0.643929  1
  Fe  Fe181  1  0.221976  0.051367  0.674616  1
  Fe  Fe182  1  0.888643  0.051367  0.674616  1
  Fe  Fe183  1  0.812970  0.577719  0.662973  1
  Fe  Fe184  1  0.555309  0.051367  0.674616  1
  Fe  Fe185  1  0.479636  0.577719  0.662973  1
  Fe  Fe186  1  0.146303  0.577719  0.662973  1
  Fe  Fe187  1  0.592735  0.289156  0.680477  1
  Fe  Fe188  1  0.259402  0.289156  0.680477  1
  Fe  Fe189  1  0.184444  0.814018  0.668938  1
  Fe  Fe190  1  0.926069  0.289156  0.680477  1
  Fe  Fe191  1  0.851111  0.814018  0.668938  1
  Fe  Fe192  1  0.517778  0.814018  0.668938  1
  Fe  Fe193  1  0.039218  0.009748  0.698401  1
  Fe  Fe194  1  0.705884  0.009748  0.698401  1
  Fe  Fe195  1  0.623720  0.524720  0.686451  1
  Fe  Fe196  1  0.372551  0.009748  0.698401  1
  Fe  Fe197  1  0.290387  0.524720  0.686451  1
  Fe  Fe198  1  0.957053  0.524720  0.686451  1
  Fe  Fe199  1  0.408699  0.249964  0.703470  1
  Fe  Fe200  1  0.075365  0.249964  0.703470  1
  Fe  Fe201  1  1.000865  0.769138  0.692394  1
  Fe  Fe202  1  0.742032  0.249964  0.703470  1
  Fe  Fe203  1  0.667532  0.769138  0.692394  1
  Fe  Fe204  1  0.334199  0.769138  0.692394  1
