# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84211906
_cell_length_b   7.84389093
_cell_length_c   48.56588160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe128
_cell_volume   2927.06165612
_cell_formula_units_Z   128
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  0.983599  0.982857  0.271166  1
  Fe  Fe2  1  0.483599  0.482857  0.271166  1
  Fe  Fe3  1  0.393338  0.892809  0.301638  1
  Fe  Fe4  1  0.893338  0.392809  0.301638  1
  Fe  Fe5  1  0.643338  0.642809  0.301638  1
  Fe  Fe6  1  0.143338  0.142809  0.301638  1
  Fe  Fe7  1  0.233599  0.732857  0.271166  1
  Fe  Fe8  1  0.733599  0.232857  0.271166  1
  Fe  Fe9  1  0.937120  0.686496  0.286262  1
  Fe  Fe10  1  0.437120  0.186496  0.286262  1
  Fe  Fe11  1  0.350534  0.599950  0.316635  1
  Fe  Fe12  1  0.850534  0.099950  0.316635  1
  Fe  Fe13  1  0.687120  0.936496  0.286262  1
  Fe  Fe14  1  0.187120  0.436496  0.286262  1
  Fe  Fe15  1  0.100534  0.849950  0.316635  1
  Fe  Fe16  1  0.600534  0.349950  0.316635  1
  Fe  Fe17  1  0.809328  0.808771  0.331029  1
  Fe  Fe18  1  0.309328  0.308771  0.331029  1
  Fe  Fe19  1  0.226180  0.725657  0.360621  1
  Fe  Fe20  1  0.726180  0.225657  0.360621  1
  Fe  Fe21  1  0.476180  0.475657  0.360621  1
  Fe  Fe22  1  0.976180  0.975657  0.360621  1
  Fe  Fe23  1  0.059328  0.558771  0.331029  1
  Fe  Fe24  1  0.559328  0.058771  0.331029  1
  Fe  Fe25  1  0.767701  0.517180  0.345889  1
  Fe  Fe26  1  0.267701  0.017180  0.345889  1
  Fe  Fe27  1  0.184733  0.434228  0.375149  1
  Fe  Fe28  1  0.684733  0.934228  0.375149  1
  Fe  Fe29  1  0.517701  0.767180  0.345889  1
  Fe  Fe30  1  0.017701  0.267180  0.345889  1
  Fe  Fe31  1  0.934733  0.684228  0.375149  1
  Fe  Fe32  1  0.434733  0.184228  0.375149  1
  Fe  Fe33  1  0.643295  0.642809  0.389921  1
  Fe  Fe34  1  0.143295  0.142809  0.389921  1
  Fe  Fe35  1  0.060379  0.559921  0.419219  1
  Fe  Fe36  1  0.560379  0.059921  0.419219  1
  Fe  Fe37  1  0.310379  0.309921  0.419219  1
  Fe  Fe38  1  0.810379  0.809921  0.419219  1
  Fe  Fe39  1  0.893295  0.392809  0.389921  1
  Fe  Fe40  1  0.393295  0.892809  0.389921  1
  Fe  Fe41  1  0.601817  0.351342  0.404608  1
  Fe  Fe42  1  0.101817  0.851342  0.404608  1
  Fe  Fe43  1  0.018933  0.268491  0.433942  1
  Fe  Fe44  1  0.518933  0.768491  0.433942  1
  Fe  Fe45  1  0.351817  0.601342  0.404608  1
  Fe  Fe46  1  0.851817  0.101342  0.404608  1
  Fe  Fe47  1  0.768933  0.518491  0.433942  1
  Fe  Fe48  1  0.268933  0.018491  0.433942  1
  Fe  Fe49  1  0.477470  0.477041  0.448621  1
  Fe  Fe50  1  0.977470  0.977041  0.448621  1
  Fe  Fe51  1  0.894576  0.394178  0.477964  1
  Fe  Fe52  1  0.394576  0.894178  0.477964  1
  Fe  Fe53  1  0.144576  0.144178  0.477964  1
  Fe  Fe54  1  0.644576  0.644178  0.477964  1
  Fe  Fe55  1  0.727470  0.227041  0.448621  1
  Fe  Fe56  1  0.227470  0.727041  0.448621  1
  Fe  Fe57  1  0.436027  0.185615  0.463267  1
  Fe  Fe58  1  0.936027  0.685615  0.463267  1
  Fe  Fe59  1  0.853119  0.102736  0.492647  1
  Fe  Fe60  1  0.353119  0.602736  0.492647  1
  Fe  Fe61  1  0.186027  0.435615  0.463267  1
  Fe  Fe62  1  0.686027  0.935615  0.463267  1
  Fe  Fe63  1  0.603119  0.352736  0.492647  1
  Fe  Fe64  1  0.103119  0.852736  0.492647  1
  Fe  Fe65  1  0.311675  0.311308  0.507303  1
  Fe  Fe66  1  0.811675  0.811308  0.507303  1
  Fe  Fe67  1  0.728767  0.228429  0.536683  1
  Fe  Fe68  1  0.228767  0.728429  0.536683  1
  Fe  Fe69  1  0.978767  0.978429  0.536683  1
  Fe  Fe70  1  0.478767  0.478429  0.536683  1
  Fe  Fe71  1  0.561675  0.061308  0.507303  1
  Fe  Fe72  1  0.061675  0.561308  0.507303  1
  Fe  Fe73  1  0.270219  0.019866  0.521986  1
  Fe  Fe74  1  0.770219  0.519866  0.521986  1
  Fe  Fe75  1  0.687325  0.937003  0.551329  1
  Fe  Fe76  1  0.187325  0.437003  0.551329  1
  Fe  Fe77  1  0.020219  0.269866  0.521986  1
  Fe  Fe78  1  0.520219  0.769866  0.521986  1
  Fe  Fe79  1  0.437325  0.187003  0.551329  1
  Fe  Fe80  1  0.937325  0.687003  0.551329  1
  Fe  Fe81  1  0.145861  0.145554  0.566008  1
  Fe  Fe82  1  0.645861  0.645554  0.566008  1
  Fe  Fe83  1  0.562978  0.062702  0.595342  1
  Fe  Fe84  1  0.062978  0.562702  0.595342  1
  Fe  Fe85  1  0.812978  0.812702  0.595342  1
  Fe  Fe86  1  0.312978  0.312702  0.595342  1
  Fe  Fe87  1  0.395861  0.895554  0.566008  1
  Fe  Fe88  1  0.895861  0.395554  0.566008  1
  Fe  Fe89  1  0.104415  0.854123  0.580731  1
  Fe  Fe90  1  0.604415  0.354123  0.580731  1
  Fe  Fe91  1  0.521500  0.771235  0.610029  1
  Fe  Fe92  1  0.021500  0.271235  0.610029  1
  Fe  Fe93  1  0.854415  0.104123  0.580731  1
  Fe  Fe94  1  0.354415  0.604123  0.580731  1
  Fe  Fe95  1  0.271500  0.021235  0.610029  1
  Fe  Fe96  1  0.771500  0.521235  0.610029  1
  Fe  Fe97  1  0.980062  0.979817  0.624801  1
  Fe  Fe98  1  0.480062  0.479817  0.624801  1
  Fe  Fe99  1  0.397093  0.896865  0.654061  1
  Fe  Fe100  1  0.897093  0.396865  0.654061  1
  Fe  Fe101  1  0.647093  0.646865  0.654061  1
  Fe  Fe102  1  0.147093  0.146865  0.654061  1
  Fe  Fe103  1  0.230062  0.729817  0.624801  1
  Fe  Fe104  1  0.730062  0.229817  0.624801  1
  Fe  Fe105  1  0.938615  0.688387  0.639329  1
  Fe  Fe106  1  0.438615  0.188387  0.639329  1
  Fe  Fe107  1  0.355466  0.605273  0.668921  1
  Fe  Fe108  1  0.855466  0.105273  0.668921  1
  Fe  Fe109  1  0.688615  0.938387  0.639329  1
  Fe  Fe110  1  0.188615  0.438387  0.639329  1
  Fe  Fe111  1  0.105466  0.855273  0.668921  1
  Fe  Fe112  1  0.605466  0.355273  0.668921  1
  Fe  Fe113  1  0.814260  0.814094  0.683315  1
  Fe  Fe114  1  0.314260  0.314094  0.683315  1
  Fe  Fe115  1  0.227674  0.727548  0.713688  1
  Fe  Fe116  1  0.727674  0.227548  0.713688  1
  Fe  Fe117  1  0.477674  0.477548  0.713688  1
  Fe  Fe118  1  0.977674  0.977548  0.713688  1
  Fe  Fe119  1  0.064260  0.564094  0.683315  1
  Fe  Fe120  1  0.564260  0.064094  0.683315  1
  Fe  Fe121  1  0.771456  0.521235  0.698312  1
  Fe  Fe122  1  0.271456  0.021235  0.698312  1
  Fe  Fe123  1  0.181196  0.431188  0.728784  1
  Fe  Fe124  1  0.681196  0.931188  0.728784  1
  Fe  Fe125  1  0.521456  0.771235  0.698312  1
  Fe  Fe126  1  0.021456  0.271235  0.698312  1
  Fe  Fe127  1  0.931196  0.681188  0.728784  1
  Fe  Fe128  1  0.431196  0.181188  0.728784  1
