# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60378695
_cell_length_b   4.84048462
_cell_length_c   44.59363660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.89103740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe34
_cell_volume   886.293727697
_cell_formula_units_Z   34
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  0.029439  0.287592  0.313546  1
  Fe  Fe2  1  0.529439  0.787592  0.313546  1
  Fe  Fe3  1  0.482924  0.233015  0.337603  1
  Fe  Fe4  1  0.982924  0.733015  0.337603  1
  Fe  Fe5  1  0.889295  0.133684  0.364906  1
  Fe  Fe6  1  0.389295  0.633684  0.364906  1
  Fe  Fe7  1  0.317082  0.054784  0.390611  1
  Fe  Fe8  1  0.817082  0.554784  0.390611  1
  Fe  Fe9  1  0.735099  0.966856  0.417363  1
  Fe  Fe10  1  0.235099  0.466856  0.417363  1
  Fe  Fe11  1  0.158307  0.883708  0.443490  1
  Fe  Fe12  1  0.658307  0.383708  0.443490  1
  Fe  Fe13  1  0.578678  0.797962  0.469972  1
  Fe  Fe14  1  0.078678  0.297962  0.469972  1
  Fe  Fe15  1  0.000551  0.713593  0.496262  1
  Fe  Fe16  1  0.500551  0.213593  0.496262  1
  Fe  Fe17  1  0.421776  0.628631  0.522635  1
  Fe  Fe18  1  0.921776  0.128631  0.522635  1
  Fe  Fe19  1  0.843001  0.543670  0.549009  1
  Fe  Fe20  1  0.343001  0.043670  0.549009  1
  Fe  Fe21  1  0.264874  0.459301  0.575299  1
  Fe  Fe22  1  0.764874  0.959301  0.575299  1
  Fe  Fe23  1  0.685245  0.373555  0.601781  1
  Fe  Fe24  1  0.185245  0.873555  0.601781  1
  Fe  Fe25  1  0.108453  0.290407  0.627907  1
  Fe  Fe26  1  0.608453  0.790407  0.627907  1
  Fe  Fe27  1  0.526470  0.202479  0.654659  1
  Fe  Fe28  1  0.026470  0.702479  0.654659  1
  Fe  Fe29  1  0.954257  0.123579  0.680365  1
  Fe  Fe30  1  0.454257  0.623579  0.680365  1
  Fe  Fe31  1  0.360628  0.024247  0.707668  1
  Fe  Fe32  1  0.860628  0.524247  0.707668  1
  Fe  Fe33  1  0.814112  0.969671  0.731725  1
  Fe  Fe34  1  0.314112  0.469671  0.731725  1
