# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05005279
_cell_length_b   4.05005279
_cell_length_c   47.87949421
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe26
_cell_volume   680.14506767
_cell_formula_units_Z   26
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  0.167224  0.583705  0.302885  1
  Fe  Fe2  1  0.500557  0.250372  0.287666  1
  Fe  Fe3  1  0.500557  0.250372  0.337348  1
  Fe  Fe4  1  0.833891  0.917038  0.318609  1
  Fe  Fe5  1  0.833891  0.917038  0.371209  1
  Fe  Fe6  1  0.167224  0.583705  0.354217  1
  Fe  Fe7  1  0.167224  0.583705  0.406022  1
  Fe  Fe8  1  0.500557  0.250372  0.388886  1
  Fe  Fe9  1  0.500557  0.250372  0.440643  1
  Fe  Fe10  1  0.833891  0.917038  0.423254  1
  Fe  Fe11  1  0.833891  0.917038  0.475161  1
  Fe  Fe12  1  0.167224  0.583705  0.457877  1
  Fe  Fe13  1  0.167224  0.583705  0.509730  1
  Fe  Fe14  1  0.500557  0.250372  0.492474  1
  Fe  Fe15  1  0.500557  0.250372  0.544327  1
  Fe  Fe16  1  0.833891  0.917038  0.527043  1
  Fe  Fe17  1  0.833891  0.917038  0.578950  1
  Fe  Fe18  1  0.167224  0.583705  0.561561  1
  Fe  Fe19  1  0.167224  0.583705  0.613318  1
  Fe  Fe20  1  0.500557  0.250372  0.596182  1
  Fe  Fe21  1  0.500557  0.250372  0.647987  1
  Fe  Fe22  1  0.833891  0.917038  0.630995  1
  Fe  Fe23  1  0.833891  0.917038  0.683595  1
  Fe  Fe24  1  0.167224  0.583705  0.664856  1
  Fe  Fe25  1  0.167224  0.583705  0.714538  1
  Fe  Fe26  1  0.500557  0.250372  0.699319  1
