# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06481521
_cell_length_b   8.95614031
_cell_length_c   47.35924158
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe66
_cell_volume   1680.46022559
_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  0.173711  0.937252  0.264765  1
  Fe  Fe2  1  0.335248  0.259903  0.299122  1
  Fe  Fe3  1  0.484082  0.557143  0.309281  1
  Fe  Fe4  1  0.599010  0.786086  0.271518  1
  Fe  Fe5  1  0.748539  0.086877  0.281422  1
  Fe  Fe6  1  0.905304  0.401559  0.291302  1
  Fe  Fe7  1  0.634569  0.857788  0.320803  1
  Fe  Fe8  1  0.790114  0.169891  0.330712  1
  Fe  Fe9  1  0.944984  0.480165  0.340528  1
  Fe  Fe10  1  0.057964  0.705845  0.301346  1
  Fe  Fe11  1  0.204162  0.998460  0.314403  1
  Fe  Fe12  1  0.375516  0.339839  0.348333  1
  Fe  Fe13  1  0.094504  0.778855  0.351561  1
  Fe  Fe14  1  0.243986  0.077990  0.363420  1
  Fe  Fe15  1  0.414041  0.416369  0.397819  1
  Fe  Fe16  1  0.523410  0.635435  0.359034  1
  Fe  Fe17  1  0.673985  0.936578  0.370196  1
  Fe  Fe18  1  0.829013  0.247240  0.380465  1
  Fe  Fe19  1  0.562508  0.713372  0.408734  1
  Fe  Fe20  1  0.712610  0.013529  0.419517  1
  Fe  Fe21  1  0.867439  0.323584  0.430300  1
  Fe  Fe22  1  0.983380  0.556454  0.390319  1
  Fe  Fe23  1  0.133775  0.857157  0.401287  1
  Fe  Fe24  1  0.282782  0.155256  0.413125  1
  Fe  Fe25  1  0.022434  0.634136  0.439948  1
  Fe  Fe26  1  0.172772  0.934822  0.451033  1
  Fe  Fe27  1  0.322723  0.234667  0.463947  1
  Fe  Fe28  1  0.453224  0.494237  0.446960  1
  Fe  Fe29  1  0.600912  0.789871  0.458474  1
  Fe  Fe30  1  0.749906  0.087689  0.468619  1
  Fe  Fe31  1  0.488973  0.565571  0.496770  1
  Fe  Fe32  1  0.640484  0.868721  0.508013  1
  Fe  Fe33  1  0.794431  0.177793  0.517640  1
  Fe  Fe34  1  0.907201  0.402205  0.479869  1
  Fe  Fe35  1  0.061149  0.711276  0.489496  1
  Fe  Fe36  1  0.212659  0.014427  0.500739  1
  Fe  Fe37  1  0.951726  0.492309  0.528890  1
  Fe  Fe38  1  0.100720  0.790127  0.539035  1
  Fe  Fe39  1  0.248409  0.085761  0.550549  1
  Fe  Fe40  1  0.378910  0.345331  0.533561  1
  Fe  Fe41  1  0.528861  0.645176  0.546476  1
  Fe  Fe42  1  0.679199  0.945862  0.557561  1
  Fe  Fe43  1  0.418850  0.424742  0.584384  1
  Fe  Fe44  1  0.567858  0.722841  0.596222  1
  Fe  Fe45  1  0.718253  0.023544  0.607190  1
  Fe  Fe46  1  0.834193  0.256414  0.567209  1
  Fe  Fe47  1  0.989022  0.566469  0.577992  1
  Fe  Fe48  1  0.139125  0.866625  0.588775  1
  Fe  Fe49  1  0.872620  0.332758  0.617044  1
  Fe  Fe50  1  0.027648  0.643420  0.627313  1
  Fe  Fe51  1  0.178223  0.944562  0.638475  1
  Fe  Fe52  1  0.287592  0.163629  0.599690  1
  Fe  Fe53  1  0.457647  0.502007  0.634089  1
  Fe  Fe54  1  0.607128  0.801142  0.645948  1
  Fe  Fe55  1  0.326116  0.240158  0.649176  1
  Fe  Fe56  1  0.497470  0.581538  0.683106  1
  Fe  Fe57  1  0.643669  0.874153  0.696163  1
  Fe  Fe58  1  0.756649  0.099833  0.656981  1
  Fe  Fe59  1  0.911518  0.410107  0.666797  1
  Fe  Fe60  1  0.067064  0.722210  0.676706  1
  Fe  Fe61  1  0.796329  0.178439  0.706207  1
  Fe  Fe62  1  0.953094  0.493121  0.716087  1
  Fe  Fe63  1  0.102622  0.793912  0.725991  1
  Fe  Fe64  1  0.217550  0.022855  0.688228  1
  Fe  Fe65  1  0.366385  0.320095  0.698387  1
  Fe  Fe66  1  0.527922  0.642746  0.732744  1
