# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59831008
_cell_length_b   6.63579726
_cell_length_c   63.15780803
_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   Fe33
_cell_volume   1088.95801493
_cell_formula_units_Z   33
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  0.450662  0.731635  0.203206  1
  Fe  Fe2  1  0.920566  0.458483  0.181768  1
  Fe  Fe3  1  0.787539  1.065321  0.189914  1
  Fe  Fe4  1  0.049547  0.611689  0.237522  1
  Fe  Fe5  1  0.403618  0.335479  0.213974  1
  Fe  Fe6  1  0.059114  0.998214  0.226006  1
  Fe  Fe7  1  0.695318  0.568165  0.272651  1
  Fe  Fe8  1  0.697087  0.262634  0.248902  1
  Fe  Fe9  1  0.444197  0.915054  0.260641  1
  Fe  Fe10  1  0.392503  0.493510  0.307732  1
  Fe  Fe11  1  0.053396  0.219259  0.283810  1
  Fe  Fe12  1  0.066174  0.832284  0.295389  1
  Fe  Fe13  1  0.889540  0.376196  0.340034  1
  Fe  Fe14  1  0.497887  0.103431  0.317161  1
  Fe  Fe15  1  0.778571  0.767864  0.330886  1
  Fe  Fe16  1  0.583771  0.314862  0.375719  1
  Fe  Fe17  1  0.186512  1.042073  0.353134  1
  Fe  Fe18  1  0.275263  0.648439  0.363162  1
  Fe  Fe19  1  0.084164  0.195849  0.407837  1
  Fe  Fe20  1  0.673917  0.920533  0.385740  1
  Fe  Fe21  1  -0.032960  0.586336  0.398977  1
  Fe  Fe22  1  0.799249  0.132099  0.443051  1
  Fe  Fe23  1  0.364693  0.859456  0.421704  1
  Fe  Fe24  1  0.457807  0.469557  0.431506  1
  Fe  Fe25  1  0.480872  1.039669  0.477343  1
  Fe  Fe26  1  0.806094  0.741771  0.455290  1
  Fe  Fe27  1  0.125598  0.394458  0.466815  1
  Fe  Fe28  1  0.055540  1.039284  0.512672  1
  Fe  Fe29  1  0.130632  0.709473  0.491133  1
  Fe  Fe30  1  0.605374  0.370842  0.501213  1
  Fe  Fe31  1  0.569661  1.051892  0.547520  1
  Fe  Fe32  1  0.592600  0.708175  0.526436  1
  Fe  Fe33  1  0.084646  0.380666  0.536781  1
