# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07221765
_cell_length_b   9.21641275
_cell_length_c   47.39065371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe66
_cell_volume   1778.62993295
_cell_formula_units_Z   66
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  0.764395  0.193133  0.301970  1
  Fe  Fe2  1  0.764395  0.937138  0.289573  1
  Fe  Fe3  1  0.764395  0.681753  0.277806  1
  Fe  Fe4  1  0.264395  0.305328  0.284000  1
  Fe  Fe5  1  0.264395  0.816960  0.307239  1
  Fe  Fe6  1  0.264395  0.562428  0.295037  1
  Fe  Fe7  1  0.764395  0.962095  0.340545  1
  Fe  Fe8  1  0.764395  0.705178  0.327937  1
  Fe  Fe9  1  0.764395  0.448784  0.313406  1
  Fe  Fe10  1  0.264395  0.075339  0.319756  1
  Fe  Fe11  1  0.264395  0.589341  0.347023  1
  Fe  Fe12  1  0.264395  0.332837  0.334234  1
  Fe  Fe13  1  0.764395  0.731272  0.379879  1
  Fe  Fe14  1  0.764395  0.474549  0.366426  1
  Fe  Fe15  1  0.764395  0.218128  0.353635  1
  Fe  Fe16  1  0.264395  0.846192  0.359857  1
  Fe  Fe17  1  0.264395  0.359337  0.386337  1
  Fe  Fe18  1  0.264395  0.102634  0.372836  1
  Fe  Fe19  1  0.764395  0.500916  0.418916  1
  Fe  Fe20  1  0.764395  0.244349  0.405877  1
  Fe  Fe21  1  0.764395  0.987967  0.392778  1
  Fe  Fe22  1  0.264395  0.615962  0.399323  1
  Fe  Fe23  1  0.264395  0.129149  0.425396  1
  Fe  Fe24  1  0.264395  0.872622  0.412333  1
  Fe  Fe25  1  0.764395  0.270688  0.458213  1
  Fe  Fe26  1  0.764395  0.014182  0.445116  1
  Fe  Fe27  1  0.764395  0.757573  0.432086  1
  Fe  Fe28  1  0.264395  0.385756  0.438604  1
  Fe  Fe29  1  0.264395  0.898997  0.464724  1
  Fe  Fe30  1  0.264395  0.642378  0.451661  1
  Fe  Fe31  1  0.764395  0.040507  0.497488  1
  Fe  Fe32  1  0.764395  0.783915  0.484384  1
  Fe  Fe33  1  0.764395  0.527286  0.471289  1
  Fe  Fe34  1  0.264395  0.155538  0.477811  1
  Fe  Fe35  1  0.264395  0.668759  0.504010  1
  Fe  Fe36  1  0.264395  0.412130  0.490915  1
  Fe  Fe37  1  0.764395  0.810289  0.536695  1
  Fe  Fe38  1  0.764395  0.553667  0.523638  1
  Fe  Fe39  1  0.764395  0.297048  0.510575  1
  Fe  Fe40  1  0.264395  0.925357  0.517086  1
  Fe  Fe41  1  0.264395  0.438472  0.543213  1
  Fe  Fe42  1  0.264395  0.181863  0.530183  1
  Fe  Fe43  1  0.764395  0.580083  0.575976  1
  Fe  Fe44  1  0.764395  0.323423  0.562966  1
  Fe  Fe45  1  0.764395  0.066896  0.549903  1
  Fe  Fe46  1  0.264395  0.695129  0.556383  1
  Fe  Fe47  1  0.264395  0.208078  0.582521  1
  Fe  Fe48  1  0.264395  0.951696  0.569422  1
  Fe  Fe49  1  0.764395  0.349853  0.615442  1
  Fe  Fe50  1  0.764395  0.093411  0.602463  1
  Fe  Fe51  1  0.764395  0.836707  0.588962  1
  Fe  Fe52  1  0.264395  0.464773  0.595420  1
  Fe  Fe53  1  0.264395  0.977917  0.621664  1
  Fe  Fe54  1  0.264395  0.721496  0.608873  1
  Fe  Fe55  1  0.764395  0.120705  0.655543  1
  Fe  Fe56  1  0.764395  0.863208  0.641065  1
  Fe  Fe57  1  0.764395  0.606704  0.628276  1
  Fe  Fe58  1  0.264395  0.233950  0.634754  1
  Fe  Fe59  1  0.264395  0.747261  0.661893  1
  Fe  Fe60  1  0.264395  0.490867  0.647362  1
  Fe  Fe61  1  0.764395  0.890717  0.691299  1
  Fe  Fe62  1  0.764395  0.633617  0.680262  1
  Fe  Fe63  1  0.764395  0.379085  0.668060  1
  Fe  Fe64  1  0.264395  0.002912  0.673329  1
  Fe  Fe65  1  0.264395  0.514292  0.697493  1
  Fe  Fe66  1  0.264395  0.258907  0.685726  1
