# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18457104
_cell_length_b   11.63403128
_cell_length_c   45.54396421
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe96
_cell_volume   2677.53828131
_cell_formula_units_Z   96
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  0.447436  0.892223  0.288481  1
  Fe  Fe2  1  0.606660  0.210807  0.306231  1
  Fe  Fe3  1  0.764514  0.526298  0.324092  1
  Fe  Fe4  1  0.606660  0.710807  0.306231  1
  Fe  Fe5  1  0.764514  0.026298  0.324092  1
  Fe  Fe6  1  0.447436  0.392223  0.288481  1
  Fe  Fe7  1  0.106660  0.710807  0.306231  1
  Fe  Fe8  1  0.264514  0.026298  0.324092  1
  Fe  Fe9  1  0.947436  0.392223  0.288481  1
  Fe  Fe10  1  0.947436  0.892223  0.288481  1
  Fe  Fe11  1  0.106660  0.210807  0.306231  1
  Fe  Fe12  1  0.264514  0.526298  0.324092  1
  Fe  Fe13  1  0.922513  0.842186  0.342925  1
  Fe  Fe14  1  0.080283  0.157577  0.361293  1
  Fe  Fe15  1  0.238432  0.473779  0.379889  1
  Fe  Fe16  1  0.080283  0.657577  0.361293  1
  Fe  Fe17  1  0.238432  0.973779  0.379889  1
  Fe  Fe18  1  0.922513  0.342186  0.342925  1
  Fe  Fe19  1  0.580283  0.657577  0.361293  1
  Fe  Fe20  1  0.738432  0.973779  0.379889  1
  Fe  Fe21  1  0.422513  0.342186  0.342925  1
  Fe  Fe22  1  0.422513  0.842186  0.342925  1
  Fe  Fe23  1  0.580283  0.157577  0.361293  1
  Fe  Fe24  1  0.738432  0.473779  0.379889  1
  Fe  Fe25  1  0.396302  0.789393  0.398457  1
  Fe  Fe26  1  0.554298  0.105282  0.417009  1
  Fe  Fe27  1  0.712258  0.421087  0.435556  1
  Fe  Fe28  1  0.554298  0.605282  0.417009  1
  Fe  Fe29  1  0.712258  0.921087  0.435556  1
  Fe  Fe30  1  0.396302  0.289393  0.398457  1
  Fe  Fe31  1  0.054298  0.605282  0.417009  1
  Fe  Fe32  1  0.212258  0.921087  0.435556  1
  Fe  Fe33  1  0.896302  0.289393  0.398457  1
  Fe  Fe34  1  0.896302  0.789393  0.398457  1
  Fe  Fe35  1  0.054298  0.105282  0.417009  1
  Fe  Fe36  1  0.212258  0.421087  0.435556  1
  Fe  Fe37  1  0.870226  0.736913  0.454121  1
  Fe  Fe38  1  0.028187  0.052723  0.472672  1
  Fe  Fe39  1  0.186158  0.368552  0.491228  1
  Fe  Fe40  1  0.028187  0.552723  0.472672  1
  Fe  Fe41  1  0.186158  0.868552  0.491228  1
  Fe  Fe42  1  0.870226  0.236913  0.454121  1
  Fe  Fe43  1  0.528187  0.552723  0.472672  1
  Fe  Fe44  1  0.686158  0.868552  0.491228  1
  Fe  Fe45  1  0.370226  0.236913  0.454121  1
  Fe  Fe46  1  0.370226  0.736913  0.454121  1
  Fe  Fe47  1  0.528187  0.052723  0.472672  1
  Fe  Fe48  1  0.686158  0.368552  0.491228  1
  Fe  Fe49  1  0.344119  0.684362  0.509784  1
  Fe  Fe50  1  0.502089  0.000192  0.528340  1
  Fe  Fe51  1  0.660050  0.316001  0.546891  1
  Fe  Fe52  1  0.502089  0.500192  0.528340  1
  Fe  Fe53  1  0.660050  0.816001  0.546891  1
  Fe  Fe54  1  0.344119  0.184362  0.509784  1
  Fe  Fe55  1  0.002089  0.500192  0.528340  1
  Fe  Fe56  1  0.160050  0.816001  0.546891  1
  Fe  Fe57  1  0.844119  0.184362  0.509784  1
  Fe  Fe58  1  0.844119  0.684362  0.509784  1
  Fe  Fe59  1  0.002089  0.000192  0.528340  1
  Fe  Fe60  1  0.160050  0.316001  0.546891  1
  Fe  Fe61  1  0.818018  0.631827  0.565456  1
  Fe  Fe62  1  0.975978  0.947633  0.584003  1
  Fe  Fe63  1  0.133975  0.263521  0.602555  1
  Fe  Fe64  1  0.975978  0.447633  0.584003  1
  Fe  Fe65  1  0.133975  0.763521  0.602555  1
  Fe  Fe66  1  0.818018  0.131827  0.565456  1
  Fe  Fe67  1  0.475978  0.447633  0.584003  1
  Fe  Fe68  1  0.633975  0.763521  0.602555  1
  Fe  Fe69  1  0.318018  0.131827  0.565456  1
  Fe  Fe70  1  0.318018  0.631827  0.565456  1
  Fe  Fe71  1  0.475978  0.947633  0.584003  1
  Fe  Fe72  1  0.633975  0.263521  0.602555  1
  Fe  Fe73  1  0.291844  0.579135  0.621123  1
  Fe  Fe74  1  0.449993  0.895338  0.639719  1
  Fe  Fe75  1  0.607763  0.210728  0.658087  1
  Fe  Fe76  1  0.449993  0.395338  0.639719  1
  Fe  Fe77  1  0.607763  0.710728  0.658087  1
  Fe  Fe78  1  0.291844  0.079135  0.621123  1
  Fe  Fe79  1  0.949993  0.395338  0.639719  1
  Fe  Fe80  1  0.107763  0.710728  0.658087  1
  Fe  Fe81  1  0.791844  0.079135  0.621123  1
  Fe  Fe82  1  0.791844  0.579135  0.621123  1
  Fe  Fe83  1  0.949993  0.895338  0.639719  1
  Fe  Fe84  1  0.107763  0.210728  0.658087  1
  Fe  Fe85  1  0.765763  0.526616  0.676920  1
  Fe  Fe86  1  0.923617  0.842107  0.694781  1
  Fe  Fe87  1  0.082840  0.160691  0.712531  1
  Fe  Fe88  1  0.923617  0.342107  0.694781  1
  Fe  Fe89  1  0.082840  0.660691  0.712531  1
  Fe  Fe90  1  0.765763  0.026616  0.676920  1
  Fe  Fe91  1  0.423617  0.342107  0.694781  1
  Fe  Fe92  1  0.582840  0.660691  0.712531  1
  Fe  Fe93  1  0.265763  0.026616  0.676920  1
  Fe  Fe94  1  0.265763  0.526616  0.676920  1
  Fe  Fe95  1  0.423617  0.842107  0.694781  1
  Fe  Fe96  1  0.582840  0.160691  0.712531  1
