# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04202025
_cell_length_b   8.99583879
_cell_length_c   47.18717657
_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   1672.34526187
_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  0.118341  0.819046  0.281133  1
  Fe  Fe2  1  0.274048  0.131031  0.294906  1
  Fe  Fe3  1  0.430329  0.443768  0.309074  1
  Fe  Fe4  1  0.537781  0.657408  0.275252  1
  Fe  Fe5  1  0.695278  0.973271  0.288021  1
  Fe  Fe6  1  0.853218  0.289496  0.301379  1
  Fe  Fe7  1  0.589967  0.762944  0.322954  1
  Fe  Fe8  1  0.747635  0.078452  0.336435  1
  Fe  Fe9  1  0.905027  0.393363  0.350214  1
  Fe  Fe10  1  0.010134  0.603282  0.314627  1
  Fe  Fe11  1  0.168611  0.920322  0.329633  1
  Fe  Fe12  1  0.325763  0.234784  0.343550  1
  Fe  Fe13  1  0.062439  0.708261  0.363931  1
  Fe  Fe14  1  0.220555  0.024585  0.378235  1
  Fe  Fe15  1  0.378468  0.340516  0.392047  1
  Fe  Fe16  1  0.483799  0.550933  0.357184  1
  Fe  Fe17  1  0.641855  0.867126  0.371309  1
  Fe  Fe18  1  0.799575  0.182680  0.385118  1
  Fe  Fe19  1  0.536094  0.655863  0.405866  1
  Fe  Fe20  1  0.693985  0.971738  0.419882  1
  Fe  Fe21  1  0.851837  0.287542  0.433739  1
  Fe  Fe22  1  0.957306  0.498238  0.398917  1
  Fe  Fe23  1  0.114898  0.813521  0.412796  1
  Fe  Fe24  1  0.272920  0.129660  0.426808  1
  Fe  Fe25  1  0.009556  0.603079  0.447608  1
  Fe  Fe26  1  0.167312  0.918688  0.461499  1
  Fe  Fe27  1  0.325180  0.234519  0.475434  1
  Fe  Fe28  1  0.430709  0.445336  0.440682  1
  Fe  Fe29  1  0.588410  0.760836  0.454556  1
  Fe  Fe30  1  0.746271  0.076653  0.468491  1
  Fe  Fe31  1  0.482982  0.550221  0.489339  1
  Fe  Fe32  1  0.640745  0.865846  0.503227  1
  Fe  Fe33  1  0.798537  0.181527  0.517127  1
  Fe  Fe34  1  0.904079  0.392368  0.482379  1
  Fe  Fe35  1  0.061871  0.708048  0.496279  1
  Fe  Fe36  1  0.219634  0.023673  0.510167  1
  Fe  Fe37  1  0.956345  0.497241  0.531015  1
  Fe  Fe38  1  0.114206  0.813059  0.544950  1
  Fe  Fe39  1  0.271906  0.128558  0.558824  1
  Fe  Fe40  1  0.377436  0.339375  0.524072  1
  Fe  Fe41  1  0.535304  0.655206  0.538007  1
  Fe  Fe42  1  0.693060  0.970815  0.551898  1
  Fe  Fe43  1  0.429695  0.444234  0.572698  1
  Fe  Fe44  1  0.587718  0.760373  0.586710  1
  Fe  Fe45  1  0.745310  0.075656  0.600589  1
  Fe  Fe46  1  0.850779  0.286352  0.565767  1
  Fe  Fe47  1  0.008631  0.602156  0.579624  1
  Fe  Fe48  1  0.166522  0.918031  0.593640  1
  Fe  Fe49  1  0.903041  0.391215  0.614388  1
  Fe  Fe50  1  0.060761  0.706768  0.628197  1
  Fe  Fe51  1  0.218817  0.022961  0.642322  1
  Fe  Fe52  1  0.324148  0.233379  0.607459  1
  Fe  Fe53  1  0.482061  0.549309  0.621271  1
  Fe  Fe54  1  0.640176  0.865633  0.635575  1
  Fe  Fe55  1  0.376853  0.339110  0.655956  1
  Fe  Fe56  1  0.534004  0.653573  0.669873  1
  Fe  Fe57  1  0.692482  0.970612  0.684879  1
  Fe  Fe58  1  0.797589  0.180531  0.649292  1
  Fe  Fe59  1  0.954981  0.495443  0.663071  1
  Fe  Fe60  1  0.112649  0.810950  0.676552  1
  Fe  Fe61  1  0.849398  0.284398  0.698127  1
  Fe  Fe62  1  0.007338  0.600623  0.711485  1
  Fe  Fe63  1  0.164835  0.916486  0.724254  1
  Fe  Fe64  1  0.272287  0.130126  0.690432  1
  Fe  Fe65  1  0.428568  0.442863  0.704600  1
  Fe  Fe66  1  0.584274  0.754848  0.718373  1
