# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83028624
_cell_length_b   4.72623385
_cell_length_c   42.75014325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.37009662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   551.398427968
_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  0.960020  0.507005  0.355038  1
  Fe  Fe2  1  0.251787  0.082893  0.335736  1
  Fe  Fe3  1  0.360742  0.305848  0.397935  1
  Fe  Fe4  1  0.660983  0.903743  0.378515  1
  Fe  Fe5  1  0.759938  0.103004  0.440582  1
  Fe  Fe6  1  0.058939  0.700627  0.419849  1
  Fe  Fe7  1  0.159475  0.901506  0.482947  1
  Fe  Fe8  1  0.459283  0.501192  0.461958  1
  Fe  Fe9  1  0.559210  0.700501  0.525251  1
  Fe  Fe10  1  0.859190  0.300631  0.504170  1
  Fe  Fe11  1  0.958997  0.499630  0.567526  1
  Fe  Fe12  1  0.259024  0.099876  0.546423  1
  Fe  Fe13  1  0.358831  0.298875  0.609779  1
  Fe  Fe14  1  0.658811  0.899005  0.588698  1
  Fe  Fe15  1  0.758738  0.098314  0.651991  1
  Fe  Fe16  1  0.058546  0.698000  0.631002  1
  Fe  Fe17  1  0.159082  0.898879  0.694099  1
  Fe  Fe18  1  0.458083  0.496502  0.673367  1
  Fe  Fe19  1  0.557038  0.695763  0.735434  1
  Fe  Fe20  1  0.857279  0.293658  0.716014  1
  Fe  Fe21  1  0.966234  0.516613  0.778212  1
  Fe  Fe22  1  0.258001  0.092500  0.758910  1
