# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59195071
_cell_length_b   4.98142063
_cell_length_c   47.73708529
_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   594.978732475
_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  0.064033  0.623907  0.309355  1
  Fe  Fe2  1  0.407021  0.310004  0.276088  1
  Fe  Fe3  1  0.453412  0.402930  0.350700  1
  Fe  Fe4  1  0.795188  0.086117  0.316105  1
  Fe  Fe5  1  0.843644  0.183483  0.392562  1
  Fe  Fe6  1  0.185514  0.866781  0.357722  1
  Fe  Fe7  1  0.233683  0.963605  0.434356  1
  Fe  Fe8  1  0.575692  0.647146  0.399440  1
  Fe  Fe9  1  0.623799  0.743868  0.476150  1
  Fe  Fe10  1  0.965885  0.427554  0.441217  1
  Fe  Fe11  1  0.013921  0.524136  0.517938  1
  Fe  Fe12  1  0.356021  0.207849  0.483000  1
  Fe  Fe13  1  0.404056  0.304431  0.559721  1
  Fe  Fe14  1  0.746142  0.988117  0.524788  1
  Fe  Fe15  1  0.794250  0.084839  0.601498  1
  Fe  Fe16  1  0.136259  0.768380  0.566582  1
  Fe  Fe17  1  0.184427  0.865204  0.643216  1
  Fe  Fe18  1  0.526297  0.548502  0.608376  1
  Fe  Fe19  1  0.574753  0.645868  0.684833  1
  Fe  Fe20  1  0.916529  0.329055  0.650238  1
  Fe  Fe21  1  0.962920  0.421981  0.724850  1
  Fe  Fe22  1  0.305909  0.108078  0.691583  1
