# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48050410
_cell_length_b   5.90009995
_cell_length_c   47.10320144
_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   Fe28
_cell_volume   689.365817163
_cell_formula_units_Z   28
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  0.498679  0.322162  0.284481  1
  Fe  Fe2  1  0.998679  0.057292  0.317139  1
  Fe  Fe3  1  0.998679  0.652192  0.306252  1
  Fe  Fe4  1  0.498679  0.382976  0.337678  1
  Fe  Fe5  1  0.498679  0.792333  0.349079  1
  Fe  Fe6  1  0.998679  0.527021  0.379792  1
  Fe  Fe7  1  0.998679  0.117594  0.369275  1
  Fe  Fe8  1  0.498679  0.851674  0.400646  1
  Fe  Fe9  1  0.498679  0.263148  0.410977  1
  Fe  Fe10  1  0.998679  0.998910  0.442143  1
  Fe  Fe11  1  0.998679  0.586607  0.431761  1
  Fe  Fe12  1  0.498679  0.322132  0.462937  1
  Fe  Fe13  1  0.498679  0.734398  0.473252  1
  Fe  Fe14  1  0.998679  0.469979  0.504398  1
  Fe  Fe15  1  0.998679  0.057583  0.494088  1
  Fe  Fe16  1  0.498679  0.793164  0.525234  1
  Fe  Fe17  1  0.498679  0.205430  0.535549  1
  Fe  Fe18  1  0.998679  0.940954  0.566725  1
  Fe  Fe19  1  0.998679  0.528651  0.556343  1
  Fe  Fe20  1  0.498679  0.264414  0.587509  1
  Fe  Fe21  1  0.498679  0.675888  0.597840  1
  Fe  Fe22  1  0.998679  0.409967  0.629211  1
  Fe  Fe23  1  0.998679  0.000540  0.618694  1
  Fe  Fe24  1  0.498679  0.735229  0.649407  1
  Fe  Fe25  1  0.498679  0.144586  0.660808  1
  Fe  Fe26  1  0.998679  0.875369  0.692234  1
  Fe  Fe27  1  0.998679  0.470270  0.681347  1
  Fe  Fe28  1  0.498679  0.205400  0.714005  1
