# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58110046
_cell_length_b   8.72008567
_cell_length_c   48.07895831
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   81.42084556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1070.02487997
_cell_formula_units_Z   40
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  0.175717  0.662660  0.306962  1
  Fe  Fe2  1  0.409643  0.196855  0.285029  1
  Fe  Fe3  1  0.548086  0.917529  0.302778  1
  Fe  Fe4  1  0.781811  0.451087  0.281725  1
  Fe  Fe5  1  0.709309  0.595056  0.352114  1
  Fe  Fe6  1  0.943746  0.127507  0.329400  1
  Fe  Fe7  1  0.081095  0.850723  0.348108  1
  Fe  Fe8  1  0.315294  0.383735  0.326078  1
  Fe  Fe9  1  0.243290  0.526104  0.397718  1
  Fe  Fe10  1  0.476653  0.060057  0.374932  1
  Fe  Fe11  1  0.615008  0.781977  0.393762  1
  Fe  Fe12  1  0.848570  0.315896  0.371147  1
  Fe  Fe13  1  0.776962  0.457450  0.443296  1
  Fe  Fe14  1  0.010200  0.991628  0.420501  1
  Fe  Fe15  1  0.148707  0.713351  0.439373  1
  Fe  Fe16  1  0.381979  0.247551  0.416633  1
  Fe  Fe17  1  0.310597  0.388855  0.488864  1
  Fe  Fe18  1  0.543801  0.923106  0.466074  1
  Fe  Fe19  1  0.682348  0.644766  0.484956  1
  Fe  Fe20  1  0.915561  0.179017  0.462179  1
  Fe  Fe21  1  0.844211  0.320294  0.534427  1
  Fe  Fe22  1  0.077423  0.854545  0.511650  1
  Fe  Fe23  1  0.215970  0.576205  0.530532  1
  Fe  Fe24  1  0.449175  0.110456  0.507742  1
  Fe  Fe25  1  0.377793  0.251760  0.579973  1
  Fe  Fe26  1  0.611065  0.785960  0.557233  1
  Fe  Fe27  1  0.749572  0.507683  0.576105  1
  Fe  Fe28  1  0.982810  0.041861  0.553310  1
  Fe  Fe29  1  0.911202  0.183415  0.625459  1
  Fe  Fe30  1  0.144764  0.717334  0.602844  1
  Fe  Fe31  1  0.283119  0.439254  0.621675  1
  Fe  Fe32  1  0.516482  0.973207  0.598888  1
  Fe  Fe33  1  0.444478  0.115576  0.670528  1
  Fe  Fe34  1  0.678677  0.648588  0.648499  1
  Fe  Fe35  1  0.816026  0.371804  0.667206  1
  Fe  Fe36  1  0.050463  0.904255  0.644492  1
  Fe  Fe37  1  0.977961  0.048224  0.714881  1
  Fe  Fe38  1  0.211686  0.581782  0.693828  1
  Fe  Fe39  1  0.350129  0.302456  0.711577  1
  Fe  Fe40  1  0.584055  0.836651  0.689644  1
