# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.36468556
_cell_length_b   4.62086536
_cell_length_c   69.42682491
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe28
_cell_volume   719.68967623
_cell_formula_units_Z   28
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  1.162922  0.322116  0.116808  1
  Fe  Fe2  1  1.165269  0.822163  0.131566  1
  Fe  Fe3  1  0.660573  0.322829  0.148346  1
  Fe  Fe4  1  0.671877  0.822505  0.163770  1
  Fe  Fe5  1  1.143110  0.325674  0.180036  1
  Fe  Fe6  1  0.249345  0.821709  0.196595  1
  Fe  Fe7  1  0.355194  0.316947  0.213459  1
  Fe  Fe8  1  0.826584  0.819579  0.229343  1
  Fe  Fe9  1  0.836688  0.318812  0.245299  1
  Fe  Fe10  1  0.332489  0.819178  0.261315  1
  Fe  Fe11  1  0.334013  0.319085  0.277151  1
  Fe  Fe12  1  0.833359  0.819147  0.293228  1
  Fe  Fe13  1  0.833598  0.319133  0.309028  1
  Fe  Fe14  1  0.333482  0.819145  0.325126  1
  Fe  Fe15  1  0.333554  0.319141  0.340916  1
  Fe  Fe16  1  0.833437  0.819152  0.357014  1
  Fe  Fe17  1  0.833677  0.319139  0.372813  1
  Fe  Fe18  1  0.333022  0.819200  0.388891  1
  Fe  Fe19  1  0.334547  0.319107  0.404727  1
  Fe  Fe20  1  0.830347  0.819474  0.420743  1
  Fe  Fe21  1  0.840452  0.318706  0.436699  1
  Fe  Fe22  1  0.311842  0.821338  0.452583  1
  Fe  Fe23  1  0.417690  0.316576  0.469447  1
  Fe  Fe24  1  0.523926  0.812611  0.486006  1
  Fe  Fe25  1  0.995159  0.315780  0.502272  1
  Fe  Fe26  1  1.006463  0.815456  0.517696  1
  Fe  Fe27  1  0.501767  0.316123  0.534476  1
  Fe  Fe28  1  0.504114  0.816170  0.549234  1
