# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82762751
_cell_length_b   4.08278850
_cell_length_c   46.77909649
_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   Fe20
_cell_volume   540.046194713
_cell_formula_units_Z   20
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  0.506874  0.996455  0.302887  1
  Fe  Fe2  1  1.006874  0.496455  0.302887  1
  Fe  Fe3  1  0.506874  0.496455  0.345925  1
  Fe  Fe4  1  0.006874  0.996455  0.345925  1
  Fe  Fe5  1  0.506874  0.996455  0.389466  1
  Fe  Fe6  1  1.006874  0.496455  0.389466  1
  Fe  Fe7  1  0.506874  0.496455  0.432996  1
  Fe  Fe8  1  1.006874  0.996455  0.432996  1
  Fe  Fe9  1  0.506874  0.996455  0.476526  1
  Fe  Fe10  1  1.006874  0.496455  0.476526  1
  Fe  Fe11  1  0.506874  0.496455  0.520056  1
  Fe  Fe12  1  0.006874  0.996455  0.520056  1
  Fe  Fe13  1  0.506874  0.996455  0.563586  1
  Fe  Fe14  1  0.006874  0.496455  0.563586  1
  Fe  Fe15  1  0.506874  0.496455  0.607115  1
  Fe  Fe16  1  0.006874  0.996455  0.607115  1
  Fe  Fe17  1  0.506874  0.996455  0.650657  1
  Fe  Fe18  1  0.006874  0.496455  0.650657  1
  Fe  Fe19  1  0.506874  0.496455  0.693695  1
  Fe  Fe20  1  1.006874  0.996455  0.693695  1
