# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.40390407
_cell_length_b   6.62926760
_cell_length_c   59.43661551
_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   947.189238105
_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  0.936945  0.859747  0.214983  1
  Fe  Fe2  1  0.378517  0.563516  0.193731  1
  Fe  Fe3  1  0.651392  0.215590  0.204118  1
  Fe  Fe4  1  0.512273  0.772051  0.252985  1
  Fe  Fe5  1  0.986368  0.481693  0.230628  1
  Fe  Fe6  1  0.262144  1.128076  0.241276  1
  Fe  Fe7  1  0.125421  0.690388  0.291698  1
  Fe  Fe8  1  0.574730  0.398377  0.268217  1
  Fe  Fe9  1  0.874071  1.041557  0.278537  1
  Fe  Fe10  1  0.615268  0.590619  0.329888  1
  Fe  Fe11  1  0.081700  0.313027  0.305360  1
  Fe  Fe12  1  0.595980  0.966373  0.316920  1
  Fe  Fe13  1  0.976543  0.511151  0.368214  1
  Fe  Fe14  1  0.357529  0.237433  0.343494  1
  Fe  Fe15  1  0.099809  0.877374  0.354535  1
  Fe  Fe16  1  0.352390  0.427632  0.405799  1
  Fe  Fe17  1  0.736357  0.151198  0.380630  1
  Fe  Fe18  1  0.530058  0.790770  0.392792  1
  Fe  Fe19  1  0.736893  0.343801  0.443206  1
  Fe  Fe20  1  0.121067  1.067335  0.418045  1
  Fe  Fe21  1  0.943547  0.704198  0.431054  1
  Fe  Fe22  1  0.115748  0.257676  0.480331  1
  Fe  Fe23  1  0.497210  0.983779  0.455640  1
  Fe  Fe24  1  0.373551  0.617592  0.469313  1
  Fe  Fe25  1  0.398829  0.181959  0.518355  1
  Fe  Fe26  1  0.858775  0.904055  0.493973  1
  Fe  Fe27  1  0.876730  0.528860  0.506952  1
  Fe  Fe28  1  0.910507  1.098926  0.555415  1
  Fe  Fe29  1  0.341011  0.804933  0.532279  1
  Fe  Fe30  1  0.593518  0.454116  0.545317  1
  Fe  Fe31  1  0.500695  1.018674  0.592264  1
  Fe  Fe32  1  0.927247  0.722775  0.570880  1
  Fe  Fe33  1  0.215044  0.366442  0.582327  1
