# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53364376
_cell_length_b   4.78997312
_cell_length_c   46.16750018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.86367935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   540.85466127
_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  0.440022  0.614139  0.308079  1
  Fe  Fe2  1  0.118801  0.257260  0.276097  1
  Fe  Fe3  1  0.044387  0.404534  0.350910  1
  Fe  Fe4  1  0.706309  0.081334  0.318151  1
  Fe  Fe5  1  0.654742  0.183092  0.392781  1
  Fe  Fe6  1  0.317063  0.860265  0.358492  1
  Fe  Fe7  1  0.263718  0.965171  0.434624  1
  Fe  Fe8  1  0.924843  0.645027  0.400199  1
  Fe  Fe9  1  0.872892  0.747049  0.476393  1
  Fe  Fe10  1  0.533872  0.427241  0.441868  1
  Fe  Fe11  1  0.481969  0.529137  0.518154  1
  Fe  Fe12  1  0.142885  0.209462  0.483616  1
  Fe  Fe13  1  0.090982  0.311357  0.559902  1
  Fe  Fe14  1  0.751962  0.991549  0.525377  1
  Fe  Fe15  1  0.700011  0.093571  0.601572  1
  Fe  Fe16  1  0.361137  0.773427  0.567147  1
  Fe  Fe17  1  0.307791  0.878333  0.643279  1
  Fe  Fe18  1  0.970112  0.555506  0.608990  1
  Fe  Fe19  1  0.918545  0.657264  0.683620  1
  Fe  Fe20  1  0.580467  0.334065  0.650861  1
  Fe  Fe21  1  0.506053  0.481339  0.725674  1
  Fe  Fe22  1  0.184832  0.124459  0.693692  1
