# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37932450
_cell_length_b   6.37402498
_cell_length_c   46.63689554
_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   Fe72
_cell_volume   1858.03420469
_cell_formula_units_Z   72
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  0.801203  0.802513  0.287892  1
  Fe  Fe2  1  0.301203  0.302513  0.287892  1
  Fe  Fe3  1  0.205976  0.707180  0.311865  1
  Fe  Fe4  1  0.705976  0.207180  0.311865  1
  Fe  Fe5  1  0.551203  0.552513  0.287892  1
  Fe  Fe6  1  0.051203  0.052513  0.287892  1
  Fe  Fe7  1  0.955976  0.457180  0.311865  1
  Fe  Fe8  1  0.455976  0.957180  0.311865  1
  Fe  Fe9  1  0.626974  0.628109  0.337590  1
  Fe  Fe10  1  0.126974  0.128109  0.337590  1
  Fe  Fe11  1  0.041692  0.542734  0.362091  1
  Fe  Fe12  1  0.541692  0.042734  0.362091  1
  Fe  Fe13  1  0.376974  0.378109  0.337590  1
  Fe  Fe14  1  0.876974  0.878109  0.337590  1
  Fe  Fe15  1  0.791692  0.292734  0.362091  1
  Fe  Fe16  1  0.291692  0.792734  0.362091  1
  Fe  Fe17  1  0.459306  0.460269  0.387417  1
  Fe  Fe18  1  0.959306  0.960269  0.387417  1
  Fe  Fe19  1  0.875299  0.376175  0.412259  1
  Fe  Fe20  1  0.375299  0.876175  0.412259  1
  Fe  Fe21  1  0.209306  0.210269  0.387417  1
  Fe  Fe22  1  0.709306  0.710269  0.387417  1
  Fe  Fe23  1  0.625299  0.126175  0.412259  1
  Fe  Fe24  1  0.125299  0.626175  0.412259  1
  Fe  Fe25  1  0.292243  0.293037  0.437385  1
  Fe  Fe26  1  0.792243  0.793037  0.437385  1
  Fe  Fe27  1  0.708613  0.209321  0.462338  1
  Fe  Fe28  1  0.208613  0.709321  0.462338  1
  Fe  Fe29  1  0.042243  0.043037  0.437385  1
  Fe  Fe30  1  0.542243  0.543037  0.437385  1
  Fe  Fe31  1  0.458613  0.959321  0.462338  1
  Fe  Fe32  1  0.958613  0.459321  0.462338  1
  Fe  Fe33  1  0.125358  0.125983  0.487405  1
  Fe  Fe34  1  0.625358  0.625983  0.487405  1
  Fe  Fe35  1  0.541814  0.042354  0.512384  1
  Fe  Fe36  1  0.041814  0.542354  0.512384  1
  Fe  Fe37  1  0.875358  0.875983  0.487405  1
  Fe  Fe38  1  0.375358  0.375983  0.487405  1
  Fe  Fe39  1  0.291814  0.792354  0.512384  1
  Fe  Fe40  1  0.791814  0.292354  0.512384  1
  Fe  Fe41  1  0.958559  0.959016  0.537451  1
  Fe  Fe42  1  0.458559  0.459016  0.537451  1
  Fe  Fe43  1  0.374928  0.875300  0.562404  1
  Fe  Fe44  1  0.874928  0.375300  0.562404  1
  Fe  Fe45  1  0.708559  0.709016  0.537451  1
  Fe  Fe46  1  0.208559  0.209016  0.537451  1
  Fe  Fe47  1  0.124928  0.625300  0.562404  1
  Fe  Fe48  1  0.624928  0.125300  0.562404  1
  Fe  Fe49  1  0.791873  0.792163  0.587530  1
  Fe  Fe50  1  0.291873  0.292163  0.587530  1
  Fe  Fe51  1  0.207865  0.708068  0.612372  1
  Fe  Fe52  1  0.707865  0.208068  0.612372  1
  Fe  Fe53  1  0.541873  0.542163  0.587530  1
  Fe  Fe54  1  0.041873  0.042163  0.587530  1
  Fe  Fe55  1  0.957865  0.458068  0.612372  1
  Fe  Fe56  1  0.457865  0.958068  0.612372  1
  Fe  Fe57  1  0.625480  0.625603  0.637698  1
  Fe  Fe58  1  0.125480  0.125603  0.637698  1
  Fe  Fe59  1  0.040197  0.540229  0.662199  1
  Fe  Fe60  1  0.540197  0.040229  0.662199  1
  Fe  Fe61  1  0.375480  0.375603  0.637698  1
  Fe  Fe62  1  0.875480  0.875603  0.637698  1
  Fe  Fe63  1  0.790197  0.290229  0.662199  1
  Fe  Fe64  1  0.290197  0.790229  0.662199  1
  Fe  Fe65  1  0.461196  0.461157  0.687924  1
  Fe  Fe66  1  0.961196  0.961157  0.687924  1
  Fe  Fe67  1  0.865968  0.365824  0.711897  1
  Fe  Fe68  1  0.365968  0.865824  0.711897  1
  Fe  Fe69  1  0.211196  0.211157  0.687924  1
  Fe  Fe70  1  0.711196  0.711157  0.687924  1
  Fe  Fe71  1  0.615968  0.115824  0.711897  1
  Fe  Fe72  1  0.115968  0.615824  0.711897  1
