# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37205917
_cell_length_b   6.37492232
_cell_length_c   46.75068543
_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   1860.70830377
_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  0.805163  0.804696  0.285910  1
  Fe  Fe2  1  0.305163  0.304696  0.285910  1
  Fe  Fe3  1  0.207581  0.707171  0.310634  1
  Fe  Fe4  1  0.707581  0.207171  0.310634  1
  Fe  Fe5  1  0.555163  0.554696  0.285910  1
  Fe  Fe6  1  0.055163  0.054696  0.285910  1
  Fe  Fe7  1  0.957581  0.457171  0.310634  1
  Fe  Fe8  1  0.457581  0.957171  0.310634  1
  Fe  Fe9  1  0.628409  0.628038  0.336640  1
  Fe  Fe10  1  0.128409  0.128038  0.336640  1
  Fe  Fe11  1  0.042887  0.542565  0.361193  1
  Fe  Fe12  1  0.542887  0.042565  0.361193  1
  Fe  Fe13  1  0.378409  0.378038  0.336640  1
  Fe  Fe14  1  0.878409  0.878038  0.336640  1
  Fe  Fe15  1  0.792887  0.292565  0.361193  1
  Fe  Fe16  1  0.292887  0.792565  0.361193  1
  Fe  Fe17  1  0.460322  0.460044  0.386396  1
  Fe  Fe18  1  0.960322  0.960044  0.386396  1
  Fe  Fe19  1  0.876300  0.376068  0.411234  1
  Fe  Fe20  1  0.376300  0.876068  0.411234  1
  Fe  Fe21  1  0.210322  0.210044  0.386396  1
  Fe  Fe22  1  0.710322  0.710044  0.386396  1
  Fe  Fe23  1  0.626300  0.126068  0.411234  1
  Fe  Fe24  1  0.126300  0.626068  0.411234  1
  Fe  Fe25  1  0.293056  0.292869  0.436275  1
  Fe  Fe26  1  0.793056  0.792869  0.436275  1
  Fe  Fe27  1  0.709380  0.209238  0.461200  1
  Fe  Fe28  1  0.209380  0.709238  0.461200  1
  Fe  Fe29  1  0.043056  0.042869  0.436275  1
  Fe  Fe30  1  0.543056  0.542869  0.436275  1
  Fe  Fe31  1  0.459380  0.959238  0.461200  1
  Fe  Fe32  1  0.959380  0.459238  0.461200  1
  Fe  Fe33  1  0.125965  0.125869  0.486196  1
  Fe  Fe34  1  0.625965  0.625869  0.486196  1
  Fe  Fe35  1  0.542360  0.042309  0.511141  1
  Fe  Fe36  1  0.042360  0.542309  0.511141  1
  Fe  Fe37  1  0.875965  0.875869  0.486196  1
  Fe  Fe38  1  0.375965  0.375869  0.486196  1
  Fe  Fe39  1  0.292360  0.792309  0.511141  1
  Fe  Fe40  1  0.792360  0.292309  0.511141  1
  Fe  Fe41  1  0.958945  0.958939  0.536136  1
  Fe  Fe42  1  0.458945  0.458939  0.536136  1
  Fe  Fe43  1  0.375269  0.875308  0.561062  1
  Fe  Fe44  1  0.875269  0.375308  0.561062  1
  Fe  Fe45  1  0.708945  0.708939  0.536136  1
  Fe  Fe46  1  0.208945  0.208939  0.536136  1
  Fe  Fe47  1  0.125269  0.625308  0.561062  1
  Fe  Fe48  1  0.625269  0.125308  0.561062  1
  Fe  Fe49  1  0.792025  0.792109  0.586103  1
  Fe  Fe50  1  0.292025  0.292109  0.586103  1
  Fe  Fe51  1  0.208003  0.708133  0.610941  1
  Fe  Fe52  1  0.708003  0.208133  0.610941  1
  Fe  Fe53  1  0.542025  0.542109  0.586103  1
  Fe  Fe54  1  0.042025  0.042109  0.586103  1
  Fe  Fe55  1  0.958003  0.458133  0.610941  1
  Fe  Fe56  1  0.458003  0.958133  0.610941  1
  Fe  Fe57  1  0.625438  0.625612  0.636143  1
  Fe  Fe58  1  0.125438  0.125612  0.636143  1
  Fe  Fe59  1  0.039916  0.540139  0.660697  1
  Fe  Fe60  1  0.539916  0.040139  0.660697  1
  Fe  Fe61  1  0.375438  0.375612  0.636143  1
  Fe  Fe62  1  0.875438  0.875612  0.636143  1
  Fe  Fe63  1  0.789916  0.290139  0.660697  1
  Fe  Fe64  1  0.289916  0.790139  0.660697  1
  Fe  Fe65  1  0.460744  0.461006  0.686703  1
  Fe  Fe66  1  0.960744  0.961006  0.686703  1
  Fe  Fe67  1  0.863162  0.363482  0.711427  1
  Fe  Fe68  1  0.363162  0.863482  0.711427  1
  Fe  Fe69  1  0.210744  0.211006  0.686703  1
  Fe  Fe70  1  0.710744  0.711006  0.686703  1
  Fe  Fe71  1  0.613162  0.113482  0.711427  1
  Fe  Fe72  1  0.113162  0.613482  0.711427  1
