# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.17036986
_cell_length_b   4.67425759
_cell_length_c   48.65281706
_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   Fe22
_cell_volume   493.57639713
_cell_formula_units_Z   22
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  0.187197  0.134242  0.272270  1
  Fe  Fe2  1  0.557975  0.634242  0.272270  1
  Fe  Fe3  1  1.005812  0.878321  0.316344  1
  Fe  Fe4  1  0.739360  0.378321  0.316344  1
  Fe  Fe5  1  0.241727  0.611458  0.359120  1
  Fe  Fe6  1  0.503445  0.111458  0.359120  1
  Fe  Fe7  1  1.001221  0.344525  0.401882  1
  Fe  Fe8  1  0.743951  0.844525  0.401882  1
  Fe  Fe9  1  0.503191  0.111458  0.444642  1
  Fe  Fe10  1  0.241981  0.611458  0.444642  1
  Fe  Fe11  1  1.001191  0.878422  0.487368  1
  Fe  Fe12  1  0.743981  0.378422  0.487368  1
  Fe  Fe13  1  0.503191  0.645386  0.530093  1
  Fe  Fe14  1  0.241981  0.145386  0.530093  1
  Fe  Fe15  1  1.001221  0.412318  0.572853  1
  Fe  Fe16  1  0.743951  0.912318  0.572853  1
  Fe  Fe17  1  0.241727  0.145386  0.615616  1
  Fe  Fe18  1  0.503445  0.645386  0.615616  1
  Fe  Fe19  1  1.005812  0.878523  0.658391  1
  Fe  Fe20  1  0.739360  0.378523  0.658391  1
  Fe  Fe21  1  0.187197  0.622602  0.702465  1
  Fe  Fe22  1  0.557975  0.122602  0.702465  1
