# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57581624
_cell_length_b   8.02280586
_cell_length_c   49.91020191
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.30695857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe36
_cell_volume   1017.83060836
_cell_formula_units_Z   36
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  0.886773  0.763648  0.341038  1
  Fe  Fe2  1  0.125193  0.241907  0.294310  1
  Fe  Fe3  1  0.504761  1.001627  0.316588  1
  Fe  Fe4  1  0.356276  0.701614  0.298272  1
  Fe  Fe5  1  0.736351  0.462939  0.320770  1
  Fe  Fe6  1  0.116246  0.221992  0.344858  1
  Fe  Fe7  1  0.025039  0.039777  0.412210  1
  Fe  Fe8  1  0.265784  0.521849  0.364315  1
  Fe  Fe9  1  0.645793  0.281480  0.388481  1
  Fe  Fe10  1  0.496582  0.982701  0.368417  1
  Fe  Fe11  1  0.875876  0.740732  0.392417  1
  Fe  Fe12  1  0.255622  0.500238  0.416200  1
  Fe  Fe13  1  0.163805  0.316596  0.483831  1
  Fe  Fe14  1  0.404769  0.798951  0.436141  1
  Fe  Fe15  1  0.784204  0.557651  0.459960  1
  Fe  Fe16  1  0.635085  0.258798  0.440082  1
  Fe  Fe17  1  0.014704  0.017848  0.463931  1
  Fe  Fe18  1  0.394219  0.776636  0.487793  1
  Fe  Fe19  1  0.302486  0.593308  0.555392  1
  Fe  Fe20  1  0.543353  0.075469  0.507681  1
  Fe  Fe21  1  0.922867  0.834258  0.531543  1
  Fe  Fe22  1  0.773766  0.535510  0.511643  1
  Fe  Fe23  1  0.153367  0.294454  0.535514  1
  Fe  Fe24  1  0.532802  0.053154  0.559333  1
  Fe  Fe25  1  0.440989  0.869405  0.627057  1
  Fe  Fe26  1  0.681949  0.351867  0.579274  1
  Fe  Fe27  1  0.061696  0.111373  0.603057  1
  Fe  Fe28  1  0.912533  0.812328  0.583264  1
  Fe  Fe29  1  0.291778  0.570626  0.606993  1
  Fe  Fe30  1  0.671788  0.330257  0.631159  1
  Fe  Fe31  1  0.581295  0.150491  0.697202  1
  Fe  Fe32  1  0.821325  0.630114  0.650616  1
  Fe  Fe33  1  0.201220  0.389166  0.674704  1
  Fe  Fe34  1  0.050798  0.088457  0.654436  1
  Fe  Fe35  1  0.432810  0.850478  0.678886  1
  Fe  Fe36  1  0.812378  0.610198  0.701164  1
