# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57043055
_cell_length_b   4.92595353
_cell_length_c   47.83841958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.49673054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   583.700944858
_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  0.979707  0.439771  0.313699  1
  Fe  Fe2  1  0.267444  0.015833  0.295752  1
  Fe  Fe3  1  0.379178  0.238929  0.353205  1
  Fe  Fe4  1  0.678423  0.837595  0.335305  1
  Fe  Fe5  1  0.777424  0.035438  0.392442  1
  Fe  Fe6  1  0.076578  0.633814  0.373244  1
  Fe  Fe7  1  0.176320  0.833212  0.431345  1
  Fe  Fe8  1  0.476554  0.433702  0.411971  1
  Fe  Fe9  1  0.575496  0.631536  0.470213  1
  Fe  Fe10  1  0.875851  0.232261  0.450798  1
  Fe  Fe11  1  0.974699  0.429911  0.509068  1
  Fe  Fe12  1  0.275077  0.030683  0.489646  1
  Fe  Fe13  1  0.373926  0.228334  0.547915  1
  Fe  Fe14  1  0.674280  0.829059  0.528501  1
  Fe  Fe15  1  0.773222  0.026892  0.586743  1
  Fe  Fe16  1  0.073456  0.627383  0.567369  1
  Fe  Fe17  1  0.173198  0.826781  0.625470  1
  Fe  Fe18  1  0.472352  0.425157  0.606272  1
  Fe  Fe19  1  0.571353  0.623000  0.663408  1
  Fe  Fe20  1  0.870599  0.221666  0.645509  1
  Fe  Fe21  1  0.982332  0.444761  0.702961  1
  Fe  Fe22  1  0.270070  0.020824  0.685014  1
