# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05841648
_cell_length_b   7.90581739
_cell_length_c   47.50279612
_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   1802.19504224
_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  0.000263  0.613655  0.293349  1
  Fe  Fe2  1  0.217717  0.050973  0.320020  1
  Fe  Fe3  1  0.105419  0.323977  0.305028  1
  Fe  Fe4  1  0.893165  0.900588  0.282157  1
  Fe  Fe5  1  0.605419  0.323977  0.305028  1
  Fe  Fe6  1  0.393165  0.900588  0.282157  1
  Fe  Fe7  1  0.500263  0.613655  0.293349  1
  Fe  Fe8  1  0.717717  0.050973  0.320020  1
  Fe  Fe9  1  0.438992  0.493544  0.342203  1
  Fe  Fe10  1  0.660214  0.938055  0.368884  1
  Fe  Fe11  1  0.551035  0.219496  0.356069  1
  Fe  Fe12  1  0.329388  0.773462  0.330559  1
  Fe  Fe13  1  0.051035  0.219496  0.356069  1
  Fe  Fe14  1  0.829388  0.773462  0.330559  1
  Fe  Fe15  1  0.938992  0.493544  0.342203  1
  Fe  Fe16  1  0.160214  0.938055  0.368884  1
  Fe  Fe17  1  0.881469  0.383141  0.393333  1
  Fe  Fe18  1  0.101650  0.825118  0.418411  1
  Fe  Fe19  1  0.991945  0.104883  0.406101  1
  Fe  Fe20  1  0.770057  0.658902  0.380457  1
  Fe  Fe21  1  0.491945  0.104883  0.406101  1
  Fe  Fe22  1  0.270057  0.658902  0.380457  1
  Fe  Fe23  1  0.381469  0.383141  0.393333  1
  Fe  Fe24  1  0.601650  0.825118  0.418411  1
  Fe  Fe25  1  0.322801  0.269883  0.443572  1
  Fe  Fe26  1  0.543280  0.713026  0.468553  1
  Fe  Fe27  1  0.432989  0.991215  0.456036  1
  Fe  Fe28  1  0.212224  0.547699  0.430919  1
  Fe  Fe29  1  0.932989  0.991215  0.456036  1
  Fe  Fe30  1  0.712224  0.547699  0.430919  1
  Fe  Fe31  1  0.822801  0.269883  0.443572  1
  Fe  Fe32  1  0.043280  0.713026  0.468553  1
  Fe  Fe33  1  0.764068  0.156737  0.493648  1
  Fe  Fe34  1  0.984709  0.600245  0.518686  1
  Fe  Fe35  1  0.874367  0.878513  0.506155  1
  Fe  Fe36  1  0.653726  0.435005  0.481117  1
  Fe  Fe37  1  0.374367  0.878513  0.506155  1
  Fe  Fe38  1  0.153726  0.435005  0.481117  1
  Fe  Fe39  1  0.264068  0.156737  0.493648  1
  Fe  Fe40  1  0.484709  0.600245  0.518686  1
  Fe  Fe41  1  0.205446  0.044035  0.543767  1
  Fe  Fe42  1  0.426211  0.487551  0.568884  1
  Fe  Fe43  1  0.315634  0.765367  0.556231  1
  Fe  Fe44  1  0.095155  0.322224  0.531250  1
  Fe  Fe45  1  0.815634  0.765367  0.556231  1
  Fe  Fe46  1  0.595155  0.322224  0.531250  1
  Fe  Fe47  1  0.705446  0.044035  0.543767  1
  Fe  Fe48  1  0.926211  0.487551  0.568884  1
  Fe  Fe49  1  0.646490  0.930367  0.593702  1
  Fe  Fe50  1  0.868378  0.376348  0.619346  1
  Fe  Fe51  1  0.756966  0.652109  0.606470  1
  Fe  Fe52  1  0.536785  0.210132  0.581392  1
  Fe  Fe53  1  0.256966  0.652109  0.606470  1
  Fe  Fe54  1  0.036785  0.210132  0.581392  1
  Fe  Fe55  1  0.146490  0.930367  0.593702  1
  Fe  Fe56  1  0.368378  0.376348  0.619346  1
  Fe  Fe57  1  0.087400  0.815754  0.643734  1
  Fe  Fe58  1  0.309047  0.261788  0.669244  1
  Fe  Fe59  1  0.199443  0.541706  0.657600  1
  Fe  Fe60  1  0.978221  0.097195  0.630919  1
  Fe  Fe61  1  0.699443  0.541706  0.657600  1
  Fe  Fe62  1  0.478221  0.097195  0.630919  1
  Fe  Fe63  1  0.587400  0.815754  0.643734  1
  Fe  Fe64  1  0.809047  0.261788  0.669244  1
  Fe  Fe65  1  0.533016  0.711273  0.694775  1
  Fe  Fe66  1  0.745270  0.134662  0.717646  1
  Fe  Fe67  1  0.638172  0.421595  0.706454  1
  Fe  Fe68  1  0.420718  0.984277  0.679783  1
  Fe  Fe69  1  0.138172  0.421595  0.706454  1
  Fe  Fe70  1  0.920718  0.984277  0.679783  1
  Fe  Fe71  1  0.033016  0.711273  0.694775  1
  Fe  Fe72  1  0.245270  0.134662  0.717646  1
