# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03943611
_cell_length_b   6.36560462
_cell_length_c   47.59230755
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe44
_cell_volume   1160.96311253
_cell_formula_units_Z   44
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  0.658339  0.439803  0.295135  1
  Fe  Fe2  1  0.875833  0.875314  0.315234  1
  Fe  Fe3  1  0.044549  0.211702  0.286061  1
  Fe  Fe4  1  0.267551  0.658567  0.304640  1
  Fe  Fe5  1  0.100402  0.324522  0.335151  1
  Fe  Fe6  1  0.321755  0.767473  0.354801  1
  Fe  Fe7  1  0.488396  0.100455  0.323884  1
  Fe  Fe8  1  0.710146  0.544140  0.345047  1
  Fe  Fe9  1  0.543007  0.210166  0.374593  1
  Fe  Fe10  1  0.765694  0.655726  0.394904  1
  Fe  Fe11  1  0.932625  0.989298  0.364761  1
  Fe  Fe12  1  0.154617  0.433471  0.384993  1
  Fe  Fe13  1  0.987466  0.099467  0.414846  1
  Fe  Fe14  1  0.209608  0.543941  0.434947  1
  Fe  Fe15  1  0.376593  0.877621  0.404866  1
  Fe  Fe16  1  0.598467  0.321566  0.424806  1
  Fe  Fe17  1  0.431612  0.988143  0.454911  1
  Fe  Fe18  1  0.653576  0.432266  0.474919  1
  Fe  Fe19  1  0.820602  0.766026  0.444926  1
  Fe  Fe20  1  0.042562  0.210141  0.464905  1
  Fe  Fe21  1  0.875629  0.876565  0.494963  1
  Fe  Fe22  1  0.097614  0.320729  0.514953  1
  Fe  Fe23  1  0.264640  0.654488  0.484968  1
  Fe  Fe24  1  0.486625  0.098653  0.504958  1
  Fe  Fe25  1  0.319692  0.765077  0.535016  1
  Fe  Fe26  1  0.541652  0.209192  0.554995  1
  Fe  Fe27  1  0.708678  0.542952  0.525002  1
  Fe  Fe28  1  0.930642  0.987075  0.545010  1
  Fe  Fe29  1  0.763787  0.653652  0.575115  1
  Fe  Fe30  1  0.985661  0.097597  0.595055  1
  Fe  Fe31  1  0.152645  0.431277  0.564974  1
  Fe  Fe32  1  0.374787  0.875751  0.585075  1
  Fe  Fe33  1  0.207637  0.541746  0.614928  1
  Fe  Fe34  1  0.429629  0.985920  0.635160  1
  Fe  Fe35  1  0.596560  0.319492  0.605017  1
  Fe  Fe36  1  0.819247  0.765052  0.625328  1
  Fe  Fe37  1  0.652108  0.431077  0.654874  1
  Fe  Fe38  1  0.873858  0.874763  0.676037  1
  Fe  Fe39  1  0.040499  0.207745  0.645120  1
  Fe  Fe40  1  0.261852  0.650696  0.664770  1
  Fe  Fe41  1  0.094703  0.316651  0.695281  1
  Fe  Fe42  1  0.317705  0.763516  0.713860  1
  Fe  Fe43  1  0.486421  0.099904  0.684687  1
  Fe  Fe44  1  0.703915  0.535415  0.704786  1
