# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57467198
_cell_length_b   4.14488651
_cell_length_c   47.63947061
_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   Fe18
_cell_volume   508.39524165
_cell_formula_units_Z   18
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  1.003625  0.252462  0.312331  1
  Fe  Fe2  1  0.503625  0.752462  0.295727  1
  Fe  Fe3  1  0.503625  0.252462  0.360525  1
  Fe  Fe4  1  1.003625  0.752462  0.344667  1
  Fe  Fe5  1  1.003625  0.252462  0.408102  1
  Fe  Fe6  1  0.503625  0.752462  0.392048  1
  Fe  Fe7  1  0.503625  0.252462  0.455579  1
  Fe  Fe8  1  1.003625  0.752462  0.439499  1
  Fe  Fe9  1  1.003625  0.252462  0.503050  1
  Fe  Fe10  1  0.503625  0.752462  0.486966  1
  Fe  Fe11  1  0.503625  0.252462  0.550517  1
  Fe  Fe12  1  1.003625  0.752462  0.534437  1
  Fe  Fe13  1  1.003625  0.252462  0.597968  1
  Fe  Fe14  1  0.503625  0.752462  0.581915  1
  Fe  Fe15  1  0.503625  0.252462  0.645349  1
  Fe  Fe16  1  1.003625  0.752462  0.629491  1
  Fe  Fe17  1  1.003625  0.252462  0.694289  1
  Fe  Fe18  1  0.503625  0.752462  0.677686  1
