# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45894441
_cell_length_b   4.89339674
_cell_length_c   48.77315359
_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   Fe40
_cell_volume   1064.20016893
_cell_formula_units_Z   40
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  0.165859  0.007341  0.280255  1
  Fe  Fe2  1  0.669307  0.869085  0.302862  1
  Fe  Fe3  1  0.341508  0.507341  0.280255  1
  Fe  Fe4  1  0.838060  0.369085  0.302862  1
  Fe  Fe5  1  0.168315  0.728778  0.326415  1
  Fe  Fe6  1  0.671022  0.589524  0.349085  1
  Fe  Fe7  1  0.339052  0.228778  0.326415  1
  Fe  Fe8  1  0.836345  0.089524  0.349085  1
  Fe  Fe9  1  0.171469  0.449059  0.371702  1
  Fe  Fe10  1  0.671650  0.308958  0.394446  1
  Fe  Fe11  1  0.335898  0.949059  0.371702  1
  Fe  Fe12  1  0.835718  0.808958  0.394446  1
  Fe  Fe13  1  0.171766  0.168871  0.417100  1
  Fe  Fe14  1  0.671714  0.028744  0.439803  1
  Fe  Fe15  1  0.335601  0.668871  0.417100  1
  Fe  Fe16  1  0.835653  0.528744  0.439803  1
  Fe  Fe17  1  0.171745  0.888658  0.462483  1
  Fe  Fe18  1  0.671736  0.748540  0.485174  1
  Fe  Fe19  1  0.335623  0.388658  0.462483  1
  Fe  Fe20  1  0.835631  0.248540  0.485174  1
  Fe  Fe21  1  0.171736  0.608444  0.507858  1
  Fe  Fe22  1  0.671745  0.468326  0.530549  1
  Fe  Fe23  1  0.335631  0.108444  0.507858  1
  Fe  Fe24  1  0.835623  0.968326  0.530549  1
  Fe  Fe25  1  0.171714  0.328240  0.553229  1
  Fe  Fe26  1  0.671766  0.188114  0.575931  1
  Fe  Fe27  1  0.335653  0.828240  0.553229  1
  Fe  Fe28  1  0.835601  0.688114  0.575931  1
  Fe  Fe29  1  0.171650  0.048026  0.598586  1
  Fe  Fe30  1  0.671469  0.907925  0.621330  1
  Fe  Fe31  1  0.335718  0.548026  0.598586  1
  Fe  Fe32  1  0.835898  0.407925  0.621330  1
  Fe  Fe33  1  0.171022  0.767461  0.643946  1
  Fe  Fe34  1  0.668315  0.628206  0.666617  1
  Fe  Fe35  1  0.336345  0.267461  0.643946  1
  Fe  Fe36  1  0.839052  0.128206  0.666617  1
  Fe  Fe37  1  0.169307  0.487899  0.690170  1
  Fe  Fe38  1  0.665859  0.349643  0.712776  1
  Fe  Fe39  1  0.338060  0.987899  0.690170  1
  Fe  Fe40  1  0.841508  0.849643  0.712776  1
