# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.31713635
_cell_length_b   6.43905857
_cell_length_c   61.31741964
_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   914.866734159
_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  0.536146  0.753298  0.216924  1
  Fe  Fe2  1  0.033832  0.469781  0.193464  1
  Fe  Fe3  1  0.313544  1.116381  0.205261  1
  Fe  Fe4  1  0.144513  0.674354  0.254485  1
  Fe  Fe5  1  0.706559  0.393933  0.230215  1
  Fe  Fe6  1  0.932499  1.033373  0.242207  1
  Fe  Fe7  1  0.766565  0.594347  0.291917  1
  Fe  Fe8  1  0.343880  0.313772  0.267251  1
  Fe  Fe9  1  0.556269  0.953754  0.279599  1
  Fe  Fe10  1  0.389533  0.514405  0.329217  1
  Fe  Fe11  1  0.976506  0.234028  0.304378  1
  Fe  Fe12  1  0.178138  0.874000  0.317054  1
  Fe  Fe13  1  0.012812  0.433238  0.366292  1
  Fe  Fe14  1  0.618884  0.154117  0.341565  1
  Fe  Fe15  1  0.779081  0.795151  0.354578  1
  Fe  Fe16  1  0.721778  0.365087  0.404221  1
  Fe  Fe17  1  0.338655  1.079864  0.379489  1
  Fe  Fe18  1  0.219616  0.718038  0.391678  1
  Fe  Fe19  1  0.285430  0.287710  0.441510  1
  Fe  Fe20  1  0.839115  1.003524  0.416459  1
  Fe  Fe21  1  0.508923  0.649878  0.429517  1
  Fe  Fe22  1  0.708809  0.209719  0.479260  1
  Fe  Fe23  1  0.122246  0.928948  0.454351  1
  Fe  Fe24  1  0.871195  0.568379  0.466508  1
  Fe  Fe25  1  0.276995  1.133171  0.516474  1
  Fe  Fe26  1  0.484305  0.847337  0.491349  1
  Fe  Fe27  1  0.150504  0.494052  0.504454  1
  Fe  Fe28  1  0.994354  1.064454  0.554200  1
  Fe  Fe29  1  0.771213  0.778873  0.529242  1
  Fe  Fe30  1  0.649511  0.418176  0.541612  1
  Fe  Fe31  1  0.665824  0.985228  0.590701  1
  Fe  Fe32  1  0.198013  0.702576  0.566597  1
  Fe  Fe33  1  0.355560  0.340120  0.579342  1
