# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62821712
_cell_length_b   11.50563946
_cell_length_c   48.83680720
_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   2038.69046947
_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  1.004160  0.193925  0.336873  1
  Fe  Fe2  1  1.004160  0.892285  0.312248  1
  Fe  Fe3  1  1.004160  0.594141  0.290992  1
  Fe  Fe4  1  0.504160  0.041954  0.324685  1
  Fe  Fe5  1  0.504160  0.742259  0.301459  1
  Fe  Fe6  1  0.504160  0.343251  0.348139  1
  Fe  Fe7  1  0.504160  0.242259  0.301459  1
  Fe  Fe8  1  0.504160  0.843251  0.348139  1
  Fe  Fe9  1  0.504160  0.541954  0.324685  1
  Fe  Fe10  1  1.004160  0.094141  0.290992  1
  Fe  Fe11  1  1.004160  0.693925  0.336873  1
  Fe  Fe12  1  1.004160  0.392285  0.312248  1
  Fe  Fe13  1  1.004160  0.093453  0.407913  1
  Fe  Fe14  1  1.004160  0.793655  0.384100  1
  Fe  Fe15  1  1.004160  0.492806  0.359981  1
  Fe  Fe16  1  0.504160  0.943443  0.395954  1
  Fe  Fe17  1  0.504160  0.643009  0.372147  1
  Fe  Fe18  1  0.504160  0.243646  0.419847  1
  Fe  Fe19  1  0.504160  0.143009  0.372147  1
  Fe  Fe20  1  0.504160  0.743646  0.419847  1
  Fe  Fe21  1  0.504160  0.443443  0.395954  1
  Fe  Fe22  1  1.004160  0.992806  0.359981  1
  Fe  Fe23  1  1.004160  0.593453  0.407913  1
  Fe  Fe24  1  1.004160  0.293655  0.384100  1
  Fe  Fe25  1  1.004160  0.994245  0.479561  1
  Fe  Fe26  1  1.004160  0.694003  0.455672  1
  Fe  Fe27  1  1.004160  0.393814  0.431802  1
  Fe  Fe28  1  0.504160  0.844115  0.467611  1
  Fe  Fe29  1  0.504160  0.543888  0.443744  1
  Fe  Fe30  1  0.504160  0.144363  0.491498  1
  Fe  Fe31  1  0.504160  0.043888  0.443744  1
  Fe  Fe32  1  0.504160  0.644363  0.491498  1
  Fe  Fe33  1  0.504160  0.344115  0.467611  1
  Fe  Fe34  1  1.004160  0.893814  0.431802  1
  Fe  Fe35  1  1.004160  0.494245  0.479561  1
  Fe  Fe36  1  1.004160  0.194003  0.455672  1
  Fe  Fe37  1  1.004160  0.894942  0.551189  1
  Fe  Fe38  1  1.004160  0.594715  0.527321  1
  Fe  Fe39  1  1.004160  0.294467  0.503435  1
  Fe  Fe40  1  0.504160  0.744827  0.539260  1
  Fe  Fe41  1  0.504160  0.444586  0.515372  1
  Fe  Fe42  1  0.504160  0.045016  0.563130  1
  Fe  Fe43  1  0.504160  0.944586  0.515372  1
  Fe  Fe44  1  0.504160  0.545016  0.563130  1
  Fe  Fe45  1  0.504160  0.244827  0.539260  1
  Fe  Fe46  1  1.004160  0.794467  0.503435  1
  Fe  Fe47  1  1.004160  0.394942  0.551189  1
  Fe  Fe48  1  1.004160  0.094715  0.527321  1
  Fe  Fe49  1  1.004160  0.795821  0.622786  1
  Fe  Fe50  1  1.004160  0.495387  0.598978  1
  Fe  Fe51  1  1.004160  0.195184  0.575085  1
  Fe  Fe52  1  0.504160  0.645176  0.610833  1
  Fe  Fe53  1  0.504160  0.345377  0.587019  1
  Fe  Fe54  1  0.504160  0.946025  0.634951  1
  Fe  Fe55  1  0.504160  0.845377  0.587019  1
  Fe  Fe56  1  0.504160  0.446025  0.634951  1
  Fe  Fe57  1  0.504160  0.145176  0.610833  1
  Fe  Fe58  1  1.004160  0.695184  0.575085  1
  Fe  Fe59  1  1.004160  0.295821  0.622786  1
  Fe  Fe60  1  1.004160  0.995387  0.598978  1
  Fe  Fe61  1  1.004160  0.696571  0.693474  1
  Fe  Fe62  1  1.004160  0.396877  0.670247  1
  Fe  Fe63  1  1.004160  0.095580  0.646793  1
  Fe  Fe64  1  0.504160  0.546545  0.682685  1
  Fe  Fe65  1  0.504160  0.244906  0.658060  1
  Fe  Fe66  1  0.504160  0.844690  0.703940  1
  Fe  Fe67  1  0.504160  0.744906  0.658060  1
  Fe  Fe68  1  0.504160  0.344690  0.703940  1
  Fe  Fe69  1  0.504160  0.046545  0.682685  1
  Fe  Fe70  1  1.004160  0.595580  0.646793  1
  Fe  Fe71  1  1.004160  0.196571  0.693474  1
  Fe  Fe72  1  1.004160  0.896877  0.670247  1
