# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.36091451
_cell_length_b   4.61925405
_cell_length_c   69.40965799
_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   718.113795407
_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  0.914115  0.572606  0.116681  1
  Fe  Fe2  1  0.916376  0.072652  0.131464  1
  Fe  Fe3  1  0.411859  0.573275  0.148252  1
  Fe  Fe4  1  0.422893  0.072964  0.163696  1
  Fe  Fe5  1  0.894746  0.575970  0.179974  1
  Fe  Fe6  1  1.000583  0.072011  0.196550  1
  Fe  Fe7  1  1.106001  0.567252  0.213425  1
  Fe  Fe8  1  0.577914  0.069755  0.229326  1
  Fe  Fe9  1  0.587805  0.569019  0.245296  1
  Fe  Fe10  1  1.083735  0.069365  0.261328  1
  Fe  Fe11  1  1.085209  0.569278  0.277179  1
  Fe  Fe12  1  0.584582  0.069335  0.293272  1
  Fe  Fe13  1  0.584811  0.569323  0.309087  1
  Fe  Fe14  1  1.084702  0.069333  0.325200  1
  Fe  Fe15  1  1.084769  0.569330  0.341007  1
  Fe  Fe16  1  0.584660  0.069340  0.357119  1
  Fe  Fe17  1  0.584888  0.569328  0.372934  1
  Fe  Fe18  1  1.084262  0.069385  0.389027  1
  Fe  Fe19  1  1.085736  0.569298  0.404879  1
  Fe  Fe20  1  0.581666  0.069644  0.420911  1
  Fe  Fe21  1  0.591557  0.568908  0.436880  1
  Fe  Fe22  1  1.063469  0.071411  0.452782  1
  Fe  Fe23  1  1.168888  0.566652  0.469657  1
  Fe  Fe24  1  0.274725  0.062693  0.486233  1
  Fe  Fe25  1  0.746578  0.565699  0.502511  1
  Fe  Fe26  1  0.757612  0.065389  0.517955  1
  Fe  Fe27  1  0.253095  0.566011  0.534742  1
  Fe  Fe28  1  0.255356  0.066058  0.549526  1
