# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57790604
_cell_length_b   4.14551015
_cell_length_c   47.94835764
_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   Fe18
_cell_volume   512.411423033
_cell_formula_units_Z   18
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  1.008288  0.249972  0.314306  1
  Fe  Fe2  1  0.508288  0.749972  0.299548  1
  Fe  Fe3  1  0.508288  0.249972  0.361650  1
  Fe  Fe4  1  1.008288  0.749972  0.345925  1
  Fe  Fe5  1  1.008288  0.249972  0.409491  1
  Fe  Fe6  1  0.508288  0.749972  0.393495  1
  Fe  Fe7  1  0.508288  0.249972  0.457250  1
  Fe  Fe8  1  1.008288  0.749972  0.441243  1
  Fe  Fe9  1  1.008288  0.249972  0.505000  1
  Fe  Fe10  1  0.508288  0.749972  0.488992  1
  Fe  Fe11  1  0.508288  0.249972  0.552749  1
  Fe  Fe12  1  1.008288  0.749972  0.536743  1
  Fe  Fe13  1  1.008288  0.249972  0.600498  1
  Fe  Fe14  1  0.508288  0.749972  0.584501  1
  Fe  Fe15  1  0.508288  0.249972  0.648067  1
  Fe  Fe16  1  1.008288  0.749972  0.632342  1
  Fe  Fe17  1  1.008288  0.249972  0.694444  1
  Fe  Fe18  1  0.508288  0.749972  0.679687  1
