# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06928876
_cell_length_b   11.11114313
_cell_length_c   49.20472083
_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   Fe108
_cell_volume   2701.30950654
_cell_formula_units_Z   108
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  0.202852  0.889753  0.282189  1
  Fe  Fe2  1  0.355668  0.194632  0.297104  1
  Fe  Fe3  1  0.513317  0.512289  0.315873  1
  Fe  Fe4  1  0.355668  0.694632  0.297104  1
  Fe  Fe5  1  0.513317  0.012289  0.315873  1
  Fe  Fe6  1  0.202852  0.389753  0.282189  1
  Fe  Fe7  1  0.855668  0.694632  0.297104  1
  Fe  Fe8  1  0.013317  0.012289  0.315873  1
  Fe  Fe9  1  0.702852  0.389753  0.282189  1
  Fe  Fe10  1  0.702852  0.889753  0.282189  1
  Fe  Fe11  1  0.855668  0.194632  0.297104  1
  Fe  Fe12  1  0.013317  0.512289  0.315873  1
  Fe  Fe13  1  0.670156  0.825867  0.330456  1
  Fe  Fe14  1  0.828249  0.144059  0.347926  1
  Fe  Fe15  1  0.984187  0.457264  0.364722  1
  Fe  Fe16  1  0.828249  0.644059  0.347926  1
  Fe  Fe17  1  0.984187  0.957264  0.364722  1
  Fe  Fe18  1  0.670156  0.325867  0.330456  1
  Fe  Fe19  1  0.328249  0.644059  0.347926  1
  Fe  Fe20  1  0.484187  0.957264  0.364722  1
  Fe  Fe21  1  0.170156  0.325867  0.330456  1
  Fe  Fe22  1  0.170156  0.825867  0.330456  1
  Fe  Fe23  1  0.328249  0.144059  0.347926  1
  Fe  Fe24  1  0.484187  0.457264  0.364722  1
  Fe  Fe25  1  0.141235  0.773320  0.381252  1
  Fe  Fe26  1  0.297845  0.088642  0.397990  1
  Fe  Fe27  1  0.454368  0.403863  0.414740  1
  Fe  Fe28  1  0.297845  0.588642  0.397990  1
  Fe  Fe29  1  0.454368  0.903863  0.414740  1
  Fe  Fe30  1  0.141235  0.273320  0.381252  1
  Fe  Fe31  1  0.797845  0.588642  0.397990  1
  Fe  Fe32  1  0.954368  0.903863  0.414740  1
  Fe  Fe33  1  0.641235  0.273320  0.381252  1
  Fe  Fe34  1  0.641235  0.773320  0.381252  1
  Fe  Fe35  1  0.797845  0.088642  0.397990  1
  Fe  Fe36  1  0.954368  0.403863  0.414740  1
  Fe  Fe37  1  0.610917  0.719218  0.431403  1
  Fe  Fe38  1  0.767478  0.034590  0.448119  1
  Fe  Fe39  1  0.923999  0.349888  0.464828  1
  Fe  Fe40  1  0.767478  0.534590  0.448119  1
  Fe  Fe41  1  0.923999  0.849888  0.464828  1
  Fe  Fe42  1  0.610917  0.219218  0.431403  1
  Fe  Fe43  1  0.267478  0.534590  0.448119  1
  Fe  Fe44  1  0.423999  0.849888  0.464828  1
  Fe  Fe45  1  0.110917  0.219218  0.431403  1
  Fe  Fe46  1  0.110917  0.719218  0.431403  1
  Fe  Fe47  1  0.267478  0.034590  0.448119  1
  Fe  Fe48  1  0.423999  0.349888  0.464828  1
  Fe  Fe49  1  0.080538  0.665233  0.481526  1
  Fe  Fe50  1  0.237073  0.980565  0.498233  1
  Fe  Fe51  1  0.393608  0.295897  0.514940  1
  Fe  Fe52  1  0.237073  0.480565  0.498233  1
  Fe  Fe53  1  0.393608  0.795897  0.514940  1
  Fe  Fe54  1  0.080538  0.165233  0.481526  1
  Fe  Fe55  1  0.737073  0.480565  0.498233  1
  Fe  Fe56  1  0.893608  0.795897  0.514940  1
  Fe  Fe57  1  0.580538  0.165233  0.481526  1
  Fe  Fe58  1  0.580538  0.665233  0.481526  1
  Fe  Fe59  1  0.737073  0.980565  0.498233  1
  Fe  Fe60  1  0.893608  0.295897  0.514940  1
  Fe  Fe61  1  0.550147  0.611243  0.531638  1
  Fe  Fe62  1  0.706669  0.926541  0.548347  1
  Fe  Fe63  1  0.863229  0.241913  0.565063  1
  Fe  Fe64  1  0.706669  0.426541  0.548347  1
  Fe  Fe65  1  0.863229  0.741913  0.565063  1
  Fe  Fe66  1  0.550147  0.111243  0.531638  1
  Fe  Fe67  1  0.206669  0.426541  0.548347  1
  Fe  Fe68  1  0.363229  0.741913  0.565063  1
  Fe  Fe69  1  0.050147  0.111243  0.531638  1
  Fe  Fe70  1  0.050147  0.611243  0.531638  1
  Fe  Fe71  1  0.206669  0.926541  0.548347  1
  Fe  Fe72  1  0.363229  0.241913  0.565063  1
  Fe  Fe73  1  0.019779  0.557268  0.581726  1
  Fe  Fe74  1  0.176302  0.872488  0.598476  1
  Fe  Fe75  1  0.332912  0.187811  0.615214  1
  Fe  Fe76  1  0.176302  0.372488  0.598476  1
  Fe  Fe77  1  0.332912  0.687811  0.615214  1
  Fe  Fe78  1  0.019779  0.057268  0.581726  1
  Fe  Fe79  1  0.676302  0.372488  0.598476  1
  Fe  Fe80  1  0.832912  0.687811  0.615214  1
  Fe  Fe81  1  0.519779  0.057268  0.581726  1
  Fe  Fe82  1  0.519779  0.557268  0.581726  1
  Fe  Fe83  1  0.676302  0.872488  0.598476  1
  Fe  Fe84  1  0.832912  0.187811  0.615214  1
  Fe  Fe85  1  0.489960  0.503867  0.631744  1
  Fe  Fe86  1  0.645898  0.817072  0.648540  1
  Fe  Fe87  1  0.803990  0.135264  0.666010  1
  Fe  Fe88  1  0.645898  0.317072  0.648540  1
  Fe  Fe89  1  0.803990  0.635264  0.666010  1
  Fe  Fe90  1  0.489960  1.003867  0.631744  1
  Fe  Fe91  1  0.145898  0.317072  0.648540  1
  Fe  Fe92  1  0.303990  0.635264  0.666010  1
  Fe  Fe93  1  0.989960  1.003867  0.631744  1
  Fe  Fe94  1  0.989960  0.503867  0.631744  1
  Fe  Fe95  1  0.145898  0.817072  0.648540  1
  Fe  Fe96  1  0.303990  0.135264  0.666010  1
  Fe  Fe97  1  0.960829  0.448842  0.680593  1
  Fe  Fe98  1  0.118479  0.766499  0.699362  1
  Fe  Fe99  1  0.271295  0.071378  0.714277  1
  Fe  Fe100  1  0.118479  0.266499  0.699362  1
  Fe  Fe101  1  0.271295  0.571378  0.714277  1
  Fe  Fe102  1  0.960829  0.948842  0.680593  1
  Fe  Fe103  1  0.618479  0.266499  0.699362  1
  Fe  Fe104  1  0.771295  0.571378  0.714277  1
  Fe  Fe105  1  0.460829  0.948842  0.680593  1
  Fe  Fe106  1  0.460829  0.448842  0.680593  1
  Fe  Fe107  1  0.618479  0.766499  0.699362  1
  Fe  Fe108  1  0.771295  0.071378  0.714277  1
