# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57514754
_cell_length_b   6.13158346
_cell_length_c   49.14875460
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe28
_cell_volume   776.04566674
_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  0.505883  0.268004  0.286155  1
  Fe  Fe2  1  1.005883  1.000032  0.315745  1
  Fe  Fe3  1  1.005883  0.591031  0.305450  1
  Fe  Fe4  1  0.505883  0.323872  0.336917  1
  Fe  Fe5  1  0.505883  0.732949  0.346918  1
  Fe  Fe6  1  1.005883  0.464928  0.378503  1
  Fe  Fe7  1  1.005883  0.054396  0.367674  1
  Fe  Fe8  1  0.505883  0.786225  0.399114  1
  Fe  Fe9  1  0.505883  0.195447  0.409598  1
  Fe  Fe10  1  1.005883  0.926427  0.440933  1
  Fe  Fe11  1  1.005883  0.516637  0.430528  1
  Fe  Fe12  1  0.505883  0.247452  0.461783  1
  Fe  Fe13  1  0.505883  0.657353  0.472288  1
  Fe  Fe14  1  1.005883  0.388090  0.503596  1
  Fe  Fe15  1  1.005883  0.978415  0.493110  1
  Fe  Fe16  1  0.505883  0.709152  0.524419  1
  Fe  Fe17  1  0.505883  0.119053  0.534923  1
  Fe  Fe18  1  1.005883  0.849868  0.566179  1
  Fe  Fe19  1  1.005883  0.440078  0.555774  1
  Fe  Fe20  1  0.505883  0.171058  0.587109  1
  Fe  Fe21  1  0.505883  0.580280  0.597593  1
  Fe  Fe22  1  1.005883  0.312108  0.629033  1
  Fe  Fe23  1  1.005883  0.901577  0.618204  1
  Fe  Fe24  1  0.505883  0.633556  0.649788  1
  Fe  Fe25  1  0.505883  0.042633  0.659790  1
  Fe  Fe26  1  1.005883  0.775474  0.691257  1
  Fe  Fe27  1  1.005883  0.366473  0.680962  1
  Fe  Fe28  1  0.505883  0.098501  0.710552  1
