# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51512793
_cell_length_b   4.70426834
_cell_length_c   46.71351645
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.13632066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   533.531810914
_cell_formula_units_Z   22
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  0.733569  0.484064  0.321717  1
  Fe  Fe2  1  0.039278  0.094965  0.291408  1
  Fe  Fe3  1  0.131936  0.281482  0.363192  1
  Fe  Fe4  1  0.461019  0.939102  0.333900  1
  Fe  Fe5  1  0.524226  0.065486  0.402675  1
  Fe  Fe6  1  0.854220  0.726118  0.372558  1
  Fe  Fe7  1  0.918345  0.853423  0.442391  1
  Fe  Fe8  1  0.249098  0.515549  0.412178  1
  Fe  Fe9  1  0.312154  0.640706  0.482030  1
  Fe  Fe10  1  0.643087  0.303289  0.451709  1
  Fe  Fe11  1  0.706073  0.428237  0.521663  1
  Fe  Fe12  1  0.037078  0.090971  0.491321  1
  Fe  Fe13  1  0.100064  0.215919  0.561275  1
  Fe  Fe14  1  0.430997  0.878501  0.530954  1
  Fe  Fe15  1  0.494054  0.003659  0.600806  1
  Fe  Fe16  1  0.824806  0.665785  0.570593  1
  Fe  Fe17  1  0.888931  0.793090  0.640425  1
  Fe  Fe18  1  0.218925  0.453721  0.610309  1
  Fe  Fe19  1  0.282133  0.580106  0.679084  1
  Fe  Fe20  1  0.611215  0.237726  0.649792  1
  Fe  Fe21  1  0.703873  0.424242  0.721576  1
  Fe  Fe22  1  0.009582  0.035144  0.691267  1
