# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14115532
_cell_length_b   8.14004342
_cell_length_c   48.99140873
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1945.04040966
_cell_formula_units_Z   72
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  0.880708  0.380160  0.280549  1
  Fe  Fe2  1  0.103228  0.825211  0.303546  1
  Fe  Fe3  1  0.215426  0.549558  0.316442  1
  Fe  Fe4  1  0.992514  0.103851  0.291822  1
  Fe  Fe5  1  0.715426  0.549558  0.316442  1
  Fe  Fe6  1  0.492514  0.103851  0.291822  1
  Fe  Fe7  1  0.380708  0.380160  0.280549  1
  Fe  Fe8  1  0.603228  0.825211  0.303546  1
  Fe  Fe9  1  0.325475  0.269517  0.329151  1
  Fe  Fe10  1  0.548051  0.714728  0.353687  1
  Fe  Fe11  1  0.659062  0.436718  0.366288  1
  Fe  Fe12  1  0.436133  0.990823  0.340984  1
  Fe  Fe13  1  0.159062  0.436718  0.366288  1
  Fe  Fe14  1  0.936133  0.990823  0.340984  1
  Fe  Fe15  1  0.825475  0.269517  0.329151  1
  Fe  Fe16  1  0.048051  0.714728  0.353687  1
  Fe  Fe17  1  0.769453  0.157474  0.378782  1
  Fe  Fe18  1  0.991706  0.602023  0.403852  1
  Fe  Fe19  1  0.102558  0.323721  0.416332  1
  Fe  Fe20  1  0.880653  0.879911  0.391303  1
  Fe  Fe21  1  0.602558  0.323721  0.416332  1
  Fe  Fe22  1  0.380653  0.879911  0.391303  1
  Fe  Fe23  1  0.269453  0.157474  0.378782  1
  Fe  Fe24  1  0.491706  0.602023  0.403852  1
  Fe  Fe25  1  0.213545  0.045707  0.428926  1
  Fe  Fe26  1  0.435454  0.489535  0.453947  1
  Fe  Fe27  1  0.546469  0.211577  0.466500  1
  Fe  Fe28  1  0.324527  0.767681  0.441447  1
  Fe  Fe29  1  0.046469  0.211577  0.466500  1
  Fe  Fe30  1  0.824527  0.767681  0.441447  1
  Fe  Fe31  1  0.713545  0.045707  0.428926  1
  Fe  Fe32  1  0.935454  0.489535  0.453947  1
  Fe  Fe33  1  0.657410  0.933463  0.479040  1
  Fe  Fe34  1  0.879363  0.377385  0.504102  1
  Fe  Fe35  1  0.990307  0.099277  0.516618  1
  Fe  Fe36  1  0.768353  0.655356  0.491557  1
  Fe  Fe37  1  0.490307  0.099277  0.516618  1
  Fe  Fe38  1  0.268353  0.655356  0.491557  1
  Fe  Fe39  1  0.157410  0.933463  0.479040  1
  Fe  Fe40  1  0.379363  0.377385  0.504102  1
  Fe  Fe41  1  0.101247  0.821164  0.529158  1
  Fe  Fe42  1  0.323189  0.265059  0.554212  1
  Fe  Fe43  1  0.434171  0.987033  0.566733  1
  Fe  Fe44  1  0.212263  0.543205  0.541712  1
  Fe  Fe45  1  0.934171  0.987033  0.566733  1
  Fe  Fe46  1  0.712263  0.543205  0.541712  1
  Fe  Fe47  1  0.601247  0.821164  0.529158  1
  Fe  Fe48  1  0.823189  0.265059  0.554212  1
  Fe  Fe49  1  0.545158  0.709020  0.579326  1
  Fe  Fe50  1  0.767063  0.152829  0.604355  1
  Fe  Fe51  1  0.878263  0.875266  0.616876  1
  Fe  Fe52  1  0.656010  0.430717  0.591806  1
  Fe  Fe53  1  0.378263  0.875266  0.616876  1
  Fe  Fe54  1  0.156010  0.430717  0.591806  1
  Fe  Fe55  1  0.045158  0.709020  0.579326  1
  Fe  Fe56  1  0.267063  0.152829  0.604355  1
  Fe  Fe57  1  0.988654  0.596022  0.629370  1
  Fe  Fe58  1  0.211584  0.041918  0.654675  1
  Fe  Fe59  1  0.322242  0.763223  0.666507  1
  Fe  Fe60  1  0.099665  0.318013  0.641971  1
  Fe  Fe61  1  0.822242  0.763223  0.666507  1
  Fe  Fe62  1  0.599665  0.318013  0.641971  1
  Fe  Fe63  1  0.488654  0.596022  0.629370  1
  Fe  Fe64  1  0.711584  0.041918  0.654675  1
  Fe  Fe65  1  0.432291  0.483182  0.679216  1
  Fe  Fe66  1  0.655202  0.928890  0.703837  1
  Fe  Fe67  1  0.767008  0.652581  0.715110  1
  Fe  Fe68  1  0.544489  0.207530  0.692113  1
  Fe  Fe69  1  0.267008  0.652581  0.715110  1
  Fe  Fe70  1  0.044489  0.207530  0.692113  1
  Fe  Fe71  1  0.932291  0.483182  0.679216  1
  Fe  Fe72  1  0.155202  0.928890  0.703837  1
