# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06069374
_cell_length_b   9.01568540
_cell_length_c   47.33289970
_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   1688.97763442
_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  0.120297  0.822534  0.281658  1
  Fe  Fe2  1  0.274365  0.131559  0.295359  1
  Fe  Fe3  1  0.431052  0.445189  0.308779  1
  Fe  Fe4  1  0.543225  0.667626  0.276667  1
  Fe  Fe5  1  0.695947  0.974394  0.288620  1
  Fe  Fe6  1  0.852314  0.287657  0.302080  1
  Fe  Fe7  1  0.590525  0.764013  0.323342  1
  Fe  Fe8  1  0.747961  0.079192  0.336823  1
  Fe  Fe9  1  0.905894  0.395257  0.350202  1
  Fe  Fe10  1  0.010672  0.604374  0.314274  1
  Fe  Fe11  1  0.169260  0.921642  0.329908  1
  Fe  Fe12  1  0.326617  0.236631  0.343640  1
  Fe  Fe13  1  0.062728  0.709083  0.364058  1
  Fe  Fe14  1  0.221128  0.026016  0.378473  1
  Fe  Fe15  1  0.378881  0.341703  0.392233  1
  Fe  Fe16  1  0.484047  0.551655  0.357248  1
  Fe  Fe17  1  0.642207  0.868078  0.371632  1
  Fe  Fe18  1  0.800216  0.184276  0.385328  1
  Fe  Fe19  1  0.536258  0.656632  0.406066  1
  Fe  Fe20  1  0.694330  0.972910  0.420140  1
  Fe  Fe21  1  0.852081  0.288591  0.433998  1
  Fe  Fe22  1  0.957587  0.499206  0.399083  1
  Fe  Fe23  1  0.115152  0.814500  0.413016  1
  Fe  Fe24  1  0.273221  0.130783  0.427066  1
  Fe  Fe25  1  0.009680  0.603965  0.447854  1
  Fe  Fe26  1  0.167405  0.919575  0.461775  1
  Fe  Fe27  1  0.325217  0.235368  0.475734  1
  Fe  Fe28  1  0.430868  0.446254  0.440936  1
  Fe  Fe29  1  0.588516  0.761719  0.454813  1
  Fe  Fe30  1  0.746343  0.077532  0.468786  1
  Fe  Fe31  1  0.482964  0.551034  0.489640  1
  Fe  Fe32  1  0.640657  0.866587  0.503551  1
  Fe  Fe33  1  0.798386  0.182213  0.517461  1
  Fe  Fe34  1  0.904091  0.393202  0.482679  1
  Fe  Fe35  1  0.061819  0.708828  0.496589  1
  Fe  Fe36  1  0.219512  0.024381  0.510500  1
  Fe  Fe37  1  0.956134  0.497883  0.531354  1
  Fe  Fe38  1  0.113961  0.813696  0.545327  1
  Fe  Fe39  1  0.271609  0.129161  0.559204  1
  Fe  Fe40  1  0.377260  0.340047  0.524406  1
  Fe  Fe41  1  0.535072  0.655840  0.538365  1
  Fe  Fe42  1  0.692797  0.971450  0.552286  1
  Fe  Fe43  1  0.429255  0.444632  0.573074  1
  Fe  Fe44  1  0.587324  0.760915  0.587125  1
  Fe  Fe45  1  0.744889  0.076209  0.601057  1
  Fe  Fe46  1  0.850396  0.286824  0.566142  1
  Fe  Fe47  1  0.008147  0.602505  0.580000  1
  Fe  Fe48  1  0.166218  0.918783  0.594074  1
  Fe  Fe49  1  0.902260  0.391139  0.614812  1
  Fe  Fe50  1  0.060269  0.707337  0.628508  1
  Fe  Fe51  1  0.218429  0.023760  0.642892  1
  Fe  Fe52  1  0.323595  0.233712  0.607908  1
  Fe  Fe53  1  0.481348  0.549399  0.621668  1
  Fe  Fe54  1  0.639748  0.866332  0.636082  1
  Fe  Fe55  1  0.375859  0.338784  0.656501  1
  Fe  Fe56  1  0.533216  0.653773  0.670232  1
  Fe  Fe57  1  0.691805  0.971041  0.685866  1
  Fe  Fe58  1  0.796583  0.180158  0.649939  1
  Fe  Fe59  1  0.954516  0.496223  0.663317  1
  Fe  Fe60  1  0.111951  0.811402  0.676798  1
  Fe  Fe61  1  0.850162  0.287758  0.698060  1
  Fe  Fe62  1  0.006530  0.601021  0.711520  1
  Fe  Fe63  1  0.159251  0.907789  0.723473  1
  Fe  Fe64  1  0.271424  0.130226  0.691362  1
  Fe  Fe65  1  0.428112  0.443856  0.704781  1
  Fe  Fe66  1  0.582180  0.752881  0.718482  1
