# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26619181
_cell_length_b   4.90613356
_cell_length_c   46.62153420
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   68.25251329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe72
_cell_volume   1968.61815769
_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  0.132913  0.930671  0.291311  1
  Fe  Fe2  1  0.400627  0.897604  0.302511  1
  Fe  Fe3  1  0.671626  0.845751  0.313898  1
  Fe  Fe4  1  0.132913  0.430671  0.291311  1
  Fe  Fe5  1  0.400627  0.397604  0.302511  1
  Fe  Fe6  1  0.671626  0.345751  0.313898  1
  Fe  Fe7  1  0.942581  0.788455  0.325372  1
  Fe  Fe8  1  0.213197  0.718136  0.338345  1
  Fe  Fe9  1  0.482994  0.663696  0.349703  1
  Fe  Fe10  1  0.942581  0.288455  0.325372  1
  Fe  Fe11  1  0.213197  0.218136  0.338345  1
  Fe  Fe12  1  0.482994  0.163696  0.349703  1
  Fe  Fe13  1  0.752779  0.607359  0.361232  1
  Fe  Fe14  1  0.022494  0.548942  0.373030  1
  Fe  Fe15  1  0.293315  0.486516  0.385382  1
  Fe  Fe16  1  0.752779  0.107359  0.361232  1
  Fe  Fe17  1  0.022494  0.048942  0.373030  1
  Fe  Fe18  1  0.293315  0.986516  0.385382  1
  Fe  Fe19  1  0.563580  0.428864  0.396996  1
  Fe  Fe20  1  0.833532  0.371334  0.408681  1
  Fe  Fe21  1  0.103467  0.312751  0.420560  1
  Fe  Fe22  1  0.563580  0.928864  0.396996  1
  Fe  Fe23  1  0.833532  0.871334  0.408681  1
  Fe  Fe24  1  0.103467  0.812751  0.420560  1
  Fe  Fe25  1  0.373996  0.252322  0.432590  1
  Fe  Fe26  1  0.644214  0.193925  0.444338  1
  Fe  Fe27  1  0.914219  0.135899  0.456110  1
  Fe  Fe28  1  0.373996  0.752322  0.432590  1
  Fe  Fe29  1  0.644214  0.693925  0.444338  1
  Fe  Fe30  1  0.914219  0.635899  0.456110  1
  Fe  Fe31  1  0.184340  0.077134  0.467965  1
  Fe  Fe32  1  0.454715  0.017481  0.479894  1
  Fe  Fe33  1  0.724884  0.958835  0.491711  1
  Fe  Fe34  1  0.184340  0.577134  0.467965  1
  Fe  Fe35  1  0.454715  0.517481  0.479894  1
  Fe  Fe36  1  0.724884  0.458835  0.491711  1
  Fe  Fe37  1  0.994939  0.900592  0.503503  1
  Fe  Fe38  1  0.265108  0.841946  0.515320  1
  Fe  Fe39  1  0.535483  0.782294  0.527249  1
  Fe  Fe40  1  0.994939  0.400592  0.503503  1
  Fe  Fe41  1  0.265108  0.341946  0.515320  1
  Fe  Fe42  1  0.535483  0.282294  0.527249  1
  Fe  Fe43  1  0.805604  0.723528  0.539104  1
  Fe  Fe44  1  0.075609  0.665502  0.550876  1
  Fe  Fe45  1  0.345827  0.607105  0.562624  1
  Fe  Fe46  1  0.805604  0.223528  0.539104  1
  Fe  Fe47  1  0.075609  0.165502  0.550876  1
  Fe  Fe48  1  0.345827  0.107105  0.562624  1
  Fe  Fe49  1  0.616356  0.546676  0.574654  1
  Fe  Fe50  1  0.886291  0.488093  0.586533  1
  Fe  Fe51  1  0.156242  0.430563  0.598218  1
  Fe  Fe52  1  0.616356  0.046676  0.574654  1
  Fe  Fe53  1  0.886291  0.988093  0.586533  1
  Fe  Fe54  1  0.156242  0.930563  0.598218  1
  Fe  Fe55  1  0.426508  0.372911  0.609832  1
  Fe  Fe56  1  0.697329  0.310485  0.622184  1
  Fe  Fe57  1  0.967044  0.252068  0.633982  1
  Fe  Fe58  1  0.426508  0.872911  0.609832  1
  Fe  Fe59  1  0.697329  0.810485  0.622184  1
  Fe  Fe60  1  0.967044  0.752068  0.633982  1
  Fe  Fe61  1  0.236829  0.195731  0.645511  1
  Fe  Fe62  1  0.506625  0.141291  0.656869  1
  Fe  Fe63  1  0.777242  0.070972  0.669842  1
  Fe  Fe64  1  0.236829  0.695731  0.645511  1
  Fe  Fe65  1  0.506625  0.641291  0.656869  1
  Fe  Fe66  1  0.777242  0.570972  0.669842  1
  Fe  Fe67  1  0.048197  0.013676  0.681317  1
  Fe  Fe68  1  0.319196  0.961823  0.692703  1
  Fe  Fe69  1  0.586910  0.928756  0.703903  1
  Fe  Fe70  1  0.048197  0.513676  0.681317  1
  Fe  Fe71  1  0.319196  0.461823  0.692703  1
  Fe  Fe72  1  0.586910  0.428756  0.703903  1
