# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.39152300
_cell_length_b   3.34843658
_cell_length_c   45.94507188
_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   Fe12
_cell_volume   367.921845635
_cell_formula_units_Z   12
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  -0.000419  1.004608  0.292680  1
  Fe  Fe2  1  -0.000419  0.504608  0.329869  1
  Fe  Fe3  1  -0.000419  1.004608  0.366854  1
  Fe  Fe4  1  -0.000419  0.504608  0.403888  1
  Fe  Fe5  1  -0.000419  1.004608  0.440920  1
  Fe  Fe6  1  -0.000419  0.504608  0.477951  1
  Fe  Fe7  1  -0.000419  1.004608  0.514983  1
  Fe  Fe8  1  -0.000419  0.504608  0.552015  1
  Fe  Fe9  1  0.999581  1.004608  0.589046  1
  Fe  Fe10  1  -0.000419  0.504608  0.626081  1
  Fe  Fe11  1  -0.000419  1.004608  0.663065  1
  Fe  Fe12  1  -0.000419  0.504608  0.700254  1
