# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62030474
_cell_length_b   3.90448875
_cell_length_c   89.64231922
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   78.46304098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1241.53225047
_cell_formula_units_Z   44
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  0.578455  0.558693  0.073639  1
  Fe  Fe2  1  1.078455  1.058693  0.073639  1
  Fe  Fe3  1  1.078455  0.558693  0.091762  1
  Fe  Fe4  1  0.578455  1.058693  0.091762  1
  Fe  Fe5  1  0.578455  0.558693  0.108890  1
  Fe  Fe6  1  1.078455  1.058693  0.108890  1
  Fe  Fe7  1  1.078455  0.558693  0.126120  1
  Fe  Fe8  1  0.578455  1.058693  0.126120  1
  Fe  Fe9  1  0.578455  0.558693  0.143340  1
  Fe  Fe10  1  1.078455  1.058693  0.143340  1
  Fe  Fe11  1  1.078455  0.558693  0.160561  1
  Fe  Fe12  1  0.578455  1.058693  0.160561  1
  Fe  Fe13  1  0.578455  0.558693  0.177782  1
  Fe  Fe14  1  1.078455  1.058693  0.177782  1
  Fe  Fe15  1  1.078455  0.558693  0.195004  1
  Fe  Fe16  1  0.578455  1.058693  0.195004  1
  Fe  Fe17  1  0.578455  0.558693  0.212225  1
  Fe  Fe18  1  1.078455  1.058693  0.212225  1
  Fe  Fe19  1  1.078455  0.558693  0.229446  1
  Fe  Fe20  1  0.578455  1.058693  0.229446  1
  Fe  Fe21  1  0.578455  0.558693  0.246667  1
  Fe  Fe22  1  1.078455  1.058693  0.246667  1
  Fe  Fe23  1  1.078455  0.558693  0.263889  1
  Fe  Fe24  1  0.578455  1.058693  0.263889  1
  Fe  Fe25  1  0.578455  0.558693  0.281110  1
  Fe  Fe26  1  1.078455  1.058693  0.281110  1
  Fe  Fe27  1  1.078455  0.558693  0.298331  1
  Fe  Fe28  1  0.578455  1.058693  0.298331  1
  Fe  Fe29  1  0.578455  0.558693  0.315552  1
  Fe  Fe30  1  1.078455  1.058693  0.315552  1
  Fe  Fe31  1  1.078455  0.558693  0.332774  1
  Fe  Fe32  1  0.578455  1.058693  0.332774  1
  Fe  Fe33  1  0.578455  0.558693  0.349995  1
  Fe  Fe34  1  1.078455  1.058693  0.349995  1
  Fe  Fe35  1  1.078455  0.558693  0.367216  1
  Fe  Fe36  1  0.578455  1.058693  0.367216  1
  Fe  Fe37  1  0.578455  0.558693  0.384436  1
  Fe  Fe38  1  1.078455  1.058693  0.384436  1
  Fe  Fe39  1  1.078455  0.558693  0.401666  1
  Fe  Fe40  1  0.578455  1.058693  0.401666  1
  Fe  Fe41  1  0.578455  0.558693  0.418794  1
  Fe  Fe42  1  1.078455  1.058693  0.418794  1
  Fe  Fe43  1  1.078455  0.558693  0.436917  1
  Fe  Fe44  1  0.578455  1.058693  0.436917  1
