# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.39216332
_cell_length_b   7.01553845
_cell_length_c   62.87514286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe39
_cell_volume   1028.47235777
_cell_formula_units_Z   39
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  0.898198  0.424180  0.167561  1
  Fe  Fe2  1  0.564864  0.757514  0.167561  1
  Fe  Fe3  1  0.231531  0.090847  0.167561  1
  Fe  Fe4  1  0.731531  0.590847  0.200599  1
  Fe  Fe5  1  0.398198  0.924180  0.200599  1
  Fe  Fe6  1  1.064864  0.257514  0.200599  1
  Fe  Fe7  1  0.564864  0.757514  0.233817  1
  Fe  Fe8  1  0.231531  0.090847  0.233817  1
  Fe  Fe9  1  0.898198  0.424180  0.233817  1
  Fe  Fe10  1  0.398198  0.924180  0.267033  1
  Fe  Fe11  1  1.064864  0.257514  0.267033  1
  Fe  Fe12  1  0.731531  0.590847  0.267033  1
  Fe  Fe13  1  0.564864  0.757514  0.300249  1
  Fe  Fe14  1  0.231531  0.090847  0.300249  1
  Fe  Fe15  1  0.898198  0.424180  0.300249  1
  Fe  Fe16  1  0.731531  0.590847  0.333465  1
  Fe  Fe17  1  0.398198  0.924180  0.333465  1
  Fe  Fe18  1  1.064864  0.257514  0.333465  1
  Fe  Fe19  1  0.898198  0.424180  0.366681  1
  Fe  Fe20  1  0.564864  0.757514  0.366681  1
  Fe  Fe21  1  0.231531  0.090847  0.366681  1
  Fe  Fe22  1  1.064864  0.257514  0.399897  1
  Fe  Fe23  1  0.731531  0.590847  0.399897  1
  Fe  Fe24  1  0.398198  0.924180  0.399897  1
  Fe  Fe25  1  0.231531  0.090847  0.433113  1
  Fe  Fe26  1  0.898198  0.424180  0.433113  1
  Fe  Fe27  1  0.564864  0.757514  0.433113  1
  Fe  Fe28  1  0.398198  0.924180  0.466329  1
  Fe  Fe29  1  1.064864  0.257514  0.466329  1
  Fe  Fe30  1  0.731531  0.590847  0.466329  1
  Fe  Fe31  1  0.231531  0.090847  0.499545  1
  Fe  Fe32  1  0.898198  0.424180  0.499545  1
  Fe  Fe33  1  0.564864  0.757514  0.499545  1
  Fe  Fe34  1  1.064864  0.257514  0.532763  1
  Fe  Fe35  1  0.731531  0.590847  0.532763  1
  Fe  Fe36  1  0.398198  0.924180  0.532763  1
  Fe  Fe37  1  0.898198  0.424180  0.565801  1
  Fe  Fe38  1  0.564864  0.757514  0.565801  1
  Fe  Fe39  1  0.231531  0.090847  0.565801  1
