# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26616331
_cell_length_b   4.90381761
_cell_length_c   46.52926967
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.25251329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1963.78875202
_cell_formula_units_Z   72
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  0.132864  0.930893  0.291850  1
  Fe  Fe2  1  0.400592  0.897784  0.303075  1
  Fe  Fe3  1  0.671597  0.845909  0.314487  1
  Fe  Fe4  1  0.132864  0.430893  0.291850  1
  Fe  Fe5  1  0.400592  0.397784  0.303075  1
  Fe  Fe6  1  0.671597  0.345909  0.314487  1
  Fe  Fe7  1  0.942548  0.788610  0.325990  1
  Fe  Fe8  1  0.213158  0.718343  0.338986  1
  Fe  Fe9  1  0.482956  0.663888  0.350369  1
  Fe  Fe10  1  0.942548  0.288610  0.325990  1
  Fe  Fe11  1  0.213158  0.218343  0.338986  1
  Fe  Fe12  1  0.482956  0.163888  0.350369  1
  Fe  Fe13  1  0.752740  0.607547  0.361925  1
  Fe  Fe14  1  0.022457  0.549128  0.373749  1
  Fe  Fe15  1  0.293274  0.486724  0.386126  1
  Fe  Fe16  1  0.752740  0.107547  0.361925  1
  Fe  Fe17  1  0.022457  0.049128  0.373749  1
  Fe  Fe18  1  0.293274  0.986724  0.386126  1
  Fe  Fe19  1  0.563539  0.429072  0.397766  1
  Fe  Fe20  1  0.833491  0.371540  0.409476  1
  Fe  Fe21  1  0.103427  0.312957  0.421381  1
  Fe  Fe22  1  0.563539  0.929072  0.397766  1
  Fe  Fe23  1  0.833491  0.871540  0.409476  1
  Fe  Fe24  1  0.103427  0.812957  0.421381  1
  Fe  Fe25  1  0.373953  0.252542  0.433436  1
  Fe  Fe26  1  0.644171  0.194146  0.445209  1
  Fe  Fe27  1  0.914176  0.136120  0.457008  1
  Fe  Fe28  1  0.373953  0.752542  0.433436  1
  Fe  Fe29  1  0.644171  0.694146  0.445209  1
  Fe  Fe30  1  0.914176  0.636120  0.457008  1
  Fe  Fe31  1  0.184297  0.077357  0.468888  1
  Fe  Fe32  1  0.454671  0.017714  0.480842  1
  Fe  Fe33  1  0.724839  0.959071  0.492685  1
  Fe  Fe34  1  0.184297  0.577357  0.468888  1
  Fe  Fe35  1  0.454671  0.517714  0.480842  1
  Fe  Fe36  1  0.724839  0.459071  0.492685  1
  Fe  Fe37  1  0.994894  0.900828  0.504503  1
  Fe  Fe38  1  0.265063  0.842185  0.516345  1
  Fe  Fe39  1  0.535436  0.782542  0.528300  1
  Fe  Fe40  1  0.994894  0.400828  0.504503  1
  Fe  Fe41  1  0.265063  0.342185  0.516345  1
  Fe  Fe42  1  0.535436  0.282542  0.528300  1
  Fe  Fe43  1  0.805558  0.723779  0.540180  1
  Fe  Fe44  1  0.075563  0.665753  0.551978  1
  Fe  Fe45  1  0.345780  0.607357  0.563751  1
  Fe  Fe46  1  0.805558  0.223779  0.540180  1
  Fe  Fe47  1  0.075563  0.165753  0.551978  1
  Fe  Fe48  1  0.345780  0.107357  0.563751  1
  Fe  Fe49  1  0.616307  0.546942  0.575806  1
  Fe  Fe50  1  0.886243  0.488359  0.587711  1
  Fe  Fe51  1  0.156194  0.430827  0.599422  1
  Fe  Fe52  1  0.616307  0.046942  0.575806  1
  Fe  Fe53  1  0.886243  0.988359  0.587711  1
  Fe  Fe54  1  0.156194  0.930827  0.599422  1
  Fe  Fe55  1  0.426459  0.373175  0.611062  1
  Fe  Fe56  1  0.697276  0.310771  0.623438  1
  Fe  Fe57  1  0.966993  0.252352  0.635263  1
  Fe  Fe58  1  0.426459  0.873175  0.611062  1
  Fe  Fe59  1  0.697276  0.810771  0.623438  1
  Fe  Fe60  1  0.966993  0.752352  0.635263  1
  Fe  Fe61  1  0.236777  0.196011  0.646819  1
  Fe  Fe62  1  0.506575  0.141556  0.658201  1
  Fe  Fe63  1  0.777185  0.071289  0.671198  1
  Fe  Fe64  1  0.236777  0.696011  0.646819  1
  Fe  Fe65  1  0.506575  0.641556  0.658201  1
  Fe  Fe66  1  0.777185  0.571289  0.671198  1
  Fe  Fe67  1  0.048136  0.013990  0.682701  1
  Fe  Fe68  1  0.319142  0.962115  0.694113  1
  Fe  Fe69  1  0.586869  0.929006  0.705338  1
  Fe  Fe70  1  0.048136  0.513990  0.682701  1
  Fe  Fe71  1  0.319142  0.462115  0.694113  1
  Fe  Fe72  1  0.586869  0.429006  0.705338  1
