# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57877444
_cell_length_b   8.69990030
_cell_length_c   48.03055813
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   98.54677526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1065.60288475
_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  0.836714  0.668727  0.305263  1
  Fe  Fe2  1  0.602833  0.201844  0.282319  1
  Fe  Fe3  1  0.463399  0.921712  0.300208  1
  Fe  Fe4  1  0.232594  0.460764  0.278520  1
  Fe  Fe5  1  0.302113  0.599490  0.351337  1
  Fe  Fe6  1  0.068291  0.132220  0.328168  1
  Fe  Fe7  1  0.930058  0.855108  0.347203  1
  Fe  Fe8  1  0.696894  0.389124  0.325049  1
  Fe  Fe9  1  0.767923  0.530928  0.396630  1
  Fe  Fe10  1  0.534793  0.064778  0.373657  1
  Fe  Fe11  1  0.396108  0.787041  0.392646  1
  Fe  Fe12  1  0.162744  0.320489  0.370008  1
  Fe  Fe13  1  0.234058  0.462948  0.441923  1
  Fe  Fe14  1  1.001071  0.997077  0.419186  1
  Fe  Fe15  1  0.862219  0.719010  0.437983  1
  Fe  Fe16  1  0.629008  0.252718  0.415260  1
  Fe  Fe17  1  0.700269  0.395092  0.487266  1
  Fe  Fe18  1  0.467223  0.929119  0.464580  1
  Fe  Fe19  1  0.328372  0.651040  0.483318  1
  Fe  Fe20  1  0.095281  0.184981  0.460624  1
  Fe  Fe21  1  0.166478  0.327232  0.532628  1
  Fe  Fe22  1  0.933386  0.861173  0.509934  1
  Fe  Fe23  1  0.794536  0.583094  0.528672  1
  Fe  Fe24  1  0.561489  0.117121  0.505986  1
  Fe  Fe25  1  0.632750  0.259495  0.577992  1
  Fe  Fe26  1  0.399540  0.793203  0.555269  1
  Fe  Fe27  1  0.260688  0.515136  0.574067  1
  Fe  Fe28  1  0.027700  0.049265  0.551329  1
  Fe  Fe29  1  0.099015  0.191725  0.623244  1
  Fe  Fe30  1  0.865651  0.725173  0.600606  1
  Fe  Fe31  1  0.726966  0.447435  0.619595  1
  Fe  Fe32  1  0.493836  0.981285  0.596622  1
  Fe  Fe33  1  0.564865  0.123090  0.668203  1
  Fe  Fe34  1  0.331700  0.657105  0.646050  1
  Fe  Fe35  1  0.193467  0.379994  0.665084  1
  Fe  Fe36  1  0.959646  0.912723  0.641915  1
  Fe  Fe37  1  0.029164  0.051449  0.714732  1
  Fe  Fe38  1  0.798360  0.590502  0.693044  1
  Fe  Fe39  1  0.658926  0.310369  0.710933  1
  Fe  Fe40  1  0.425044  0.843486  0.687989  1
