# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62821490
_cell_length_b   11.50564401
_cell_length_c   48.83671235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   2038.6860687
_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  0.504160  0.094140  0.290993  1
  Fe  Fe2  1  0.504160  0.693924  0.336873  1
  Fe  Fe3  1  0.504160  0.392285  0.312248  1
  Fe  Fe4  1  1.004160  0.242258  0.301459  1
  Fe  Fe5  1  1.004160  0.843250  0.348140  1
  Fe  Fe6  1  1.004160  0.541953  0.324686  1
  Fe  Fe7  1  1.004160  0.041953  0.324686  1
  Fe  Fe8  1  1.004160  0.742258  0.301459  1
  Fe  Fe9  1  1.004160  0.343250  0.348140  1
  Fe  Fe10  1  0.504160  0.193924  0.336873  1
  Fe  Fe11  1  0.504160  0.892285  0.312248  1
  Fe  Fe12  1  0.504160  0.594140  0.290993  1
  Fe  Fe13  1  0.504160  0.992805  0.359982  1
  Fe  Fe14  1  0.504160  0.593453  0.407914  1
  Fe  Fe15  1  0.504160  0.293654  0.384101  1
  Fe  Fe16  1  1.004160  0.143009  0.372147  1
  Fe  Fe17  1  1.004160  0.743646  0.419848  1
  Fe  Fe18  1  1.004160  0.443443  0.395955  1
  Fe  Fe19  1  1.004160  0.943443  0.395955  1
  Fe  Fe20  1  1.004160  0.643009  0.372147  1
  Fe  Fe21  1  1.004160  0.243646  0.419848  1
  Fe  Fe22  1  0.504160  0.093453  0.407914  1
  Fe  Fe23  1  0.504160  0.793654  0.384101  1
  Fe  Fe24  1  0.504160  0.492805  0.359982  1
  Fe  Fe25  1  0.504160  0.893814  0.431803  1
  Fe  Fe26  1  0.504160  0.494245  0.479562  1
  Fe  Fe27  1  0.504160  0.194003  0.455673  1
  Fe  Fe28  1  1.004160  0.043888  0.443745  1
  Fe  Fe29  1  1.004160  0.644363  0.491499  1
  Fe  Fe30  1  1.004160  0.344115  0.467612  1
  Fe  Fe31  1  1.004160  0.844115  0.467612  1
  Fe  Fe32  1  1.004160  0.543888  0.443745  1
  Fe  Fe33  1  1.004160  0.144363  0.491499  1
  Fe  Fe34  1  0.504160  0.994245  0.479562  1
  Fe  Fe35  1  0.504160  0.694003  0.455673  1
  Fe  Fe36  1  0.504160  0.393814  0.431803  1
  Fe  Fe37  1  0.504160  0.794467  0.503436  1
  Fe  Fe38  1  0.504160  0.394943  0.551190  1
  Fe  Fe39  1  0.504160  0.094716  0.527323  1
  Fe  Fe40  1  1.004160  0.944586  0.515373  1
  Fe  Fe41  1  1.004160  0.545017  0.563132  1
  Fe  Fe42  1  1.004160  0.244828  0.539262  1
  Fe  Fe43  1  1.004160  0.744828  0.539262  1
  Fe  Fe44  1  1.004160  0.444586  0.515373  1
  Fe  Fe45  1  1.004160  0.045017  0.563132  1
  Fe  Fe46  1  0.504160  0.894943  0.551190  1
  Fe  Fe47  1  0.504160  0.594716  0.527323  1
  Fe  Fe48  1  0.504160  0.294467  0.503436  1
  Fe  Fe49  1  0.504160  0.695184  0.575087  1
  Fe  Fe50  1  0.504160  0.295822  0.622787  1
  Fe  Fe51  1  0.504160  0.995388  0.598980  1
  Fe  Fe52  1  1.004160  0.845378  0.587021  1
  Fe  Fe53  1  1.004160  0.446025  0.634953  1
  Fe  Fe54  1  1.004160  0.145176  0.610834  1
  Fe  Fe55  1  1.004160  0.645176  0.610834  1
  Fe  Fe56  1  1.004160  0.345378  0.587021  1
  Fe  Fe57  1  1.004160  0.946025  0.634953  1
  Fe  Fe58  1  0.504160  0.795822  0.622787  1
  Fe  Fe59  1  0.504160  0.495388  0.598980  1
  Fe  Fe60  1  0.504160  0.195184  0.575087  1
  Fe  Fe61  1  0.504160  0.595580  0.646795  1
  Fe  Fe62  1  0.504160  0.196572  0.693475  1
  Fe  Fe63  1  0.504160  0.896877  0.670249  1
  Fe  Fe64  1  1.004160  0.744907  0.658061  1
  Fe  Fe65  1  1.004160  0.344690  0.703942  1
  Fe  Fe66  1  1.004160  0.046546  0.682687  1
  Fe  Fe67  1  1.004160  0.546546  0.682687  1
  Fe  Fe68  1  1.004160  0.244907  0.658061  1
  Fe  Fe69  1  1.004160  0.844690  0.703942  1
  Fe  Fe70  1  0.504160  0.696572  0.693475  1
  Fe  Fe71  1  0.504160  0.396877  0.670249  1
  Fe  Fe72  1  0.504160  0.095580  0.646795  1
