# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57039180
_cell_length_b   4.92594758
_cell_length_c   47.83861855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.50326945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   583.693867975
_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  0.539835  0.439768  0.313697  1
  Fe  Fe2  1  0.252098  0.015829  0.295750  1
  Fe  Fe3  1  0.140363  0.238927  0.353202  1
  Fe  Fe4  1  0.841118  0.837593  0.335303  1
  Fe  Fe5  1  0.742116  0.035436  0.392440  1
  Fe  Fe6  1  0.442963  0.633812  0.373241  1
  Fe  Fe7  1  0.343220  0.833211  0.431343  1
  Fe  Fe8  1  0.042986  0.433701  0.411969  1
  Fe  Fe9  1  0.944044  0.631536  0.470211  1
  Fe  Fe10  1  0.643689  0.232261  0.450796  1
  Fe  Fe11  1  0.544840  0.429912  0.509066  1
  Fe  Fe12  1  0.244462  0.030684  0.489644  1
  Fe  Fe13  1  0.145613  0.228335  0.547913  1
  Fe  Fe14  1  0.845259  0.829060  0.528499  1
  Fe  Fe15  1  0.746317  0.026895  0.586741  1
  Fe  Fe16  1  0.446082  0.627385  0.567367  1
  Fe  Fe17  1  0.346340  0.826784  0.625468  1
  Fe  Fe18  1  0.047186  0.425160  0.606270  1
  Fe  Fe19  1  0.948185  0.623003  0.663407  1
  Fe  Fe20  1  0.648939  0.221669  0.645508  1
  Fe  Fe21  1  0.537205  0.444767  0.702960  1
  Fe  Fe22  1  0.249468  0.020828  0.685013  1
