# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82966575
_cell_length_b   4.72494319
_cell_length_c   42.73832353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.62990975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   550.974637723
_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  0.460684  0.506836  0.355083  1
  Fe  Fe2  1  0.168937  0.082658  0.335768  1
  Fe  Fe3  1  0.059936  0.305753  0.398003  1
  Fe  Fe4  1  0.759719  0.903603  0.378573  1
  Fe  Fe5  1  0.660720  0.102972  0.440673  1
  Fe  Fe6  1  0.361733  0.700557  0.419930  1
  Fe  Fe7  1  0.261161  0.901537  0.483061  1
  Fe  Fe8  1  -0.038634  0.501189  0.462061  1
  Fe  Fe9  1  0.861404  0.700597  0.525387  1
  Fe  Fe10  1  0.561436  0.300694  0.504295  1
  Fe  Fe11  1  0.461594  0.499791  0.567685  1
  Fe  Fe12  1  0.161579  0.100004  0.546571  1
  Fe  Fe13  1  0.061737  0.299100  0.609961  1
  Fe  Fe14  1  0.761769  0.899198  0.588869  1
  Fe  Fe15  1  0.661808  0.098605  0.652196  1
  Fe  Fe16  1  0.362012  0.698257  0.631196  1
  Fe  Fe17  1  0.261440  0.899237  0.694327  1
  Fe  Fe18  1  -0.037547  0.496823  0.673583  1
  Fe  Fe19  1  0.863454  0.696192  0.735684  1
  Fe  Fe20  1  0.563237  0.294042  0.716253  1
  Fe  Fe21  1  0.454236  0.517137  0.778488  1
  Fe  Fe22  1  0.162489  0.092959  0.759173  1
