# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45883357
_cell_length_b   4.88763661
_cell_length_c   47.45514101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.24047932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe34
_cell_volume   919.497885102
_cell_formula_units_Z   34
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  0.738888  0.307094  0.278912  1
  Fe  Fe2  1  0.299021  0.764588  0.290934  1
  Fe  Fe3  1  0.195362  0.219790  0.304231  1
  Fe  Fe4  1  0.755899  0.676504  0.318042  1
  Fe  Fe5  1  0.650966  0.128983  0.331567  1
  Fe  Fe6  1  0.213124  0.584954  0.344779  1
  Fe  Fe7  1  0.106192  0.040690  0.357709  1
  Fe  Fe8  1  0.669439  0.495982  0.370883  1
  Fe  Fe9  1  0.561134  0.951626  0.384061  1
  Fe  Fe10  1  0.125414  0.406795  0.397215  1
  Fe  Fe11  1  0.016311  0.862335  0.410308  1
  Fe  Fe12  1  0.580982  0.317941  0.423467  1
  Fe  Fe13  1  0.471920  0.773515  0.436586  1
  Fe  Fe14  1  0.036589  0.228962  0.449733  1
  Fe  Fe15  1  0.927466  0.684531  0.462852  1
  Fe  Fe16  1  0.492150  0.140030  0.476002  1
  Fe  Fe17  1  0.383023  0.595589  0.489121  1
  Fe  Fe18  1  0.947713  0.051084  0.502269  1
  Fe  Fe19  1  0.838585  0.506642  0.515387  1
  Fe  Fe20  1  0.403269  0.962141  0.528537  1
  Fe  Fe21  1  0.294146  0.417710  0.541656  1
  Fe  Fe22  1  0.858815  0.873158  0.554804  1
  Fe  Fe23  1  0.749753  0.328731  0.567922  1
  Fe  Fe24  1  0.314424  0.784337  0.581081  1
  Fe  Fe25  1  0.205321  0.239877  0.594174  1
  Fe  Fe26  1  0.769601  0.695046  0.607329  1
  Fe  Fe27  1  0.661296  0.150690  0.620506  1
  Fe  Fe28  1  0.224543  0.605982  0.633681  1
  Fe  Fe29  1  0.117611  0.061718  0.646611  1
  Fe  Fe30  1  0.679770  0.517690  0.659822  1
  Fe  Fe31  1  0.574836  0.970169  0.673348  1
  Fe  Fe32  1  0.135373  0.426882  0.687159  1
  Fe  Fe33  1  0.031715  0.882084  0.700455  1
  Fe  Fe34  1  0.591847  0.339578  0.712478  1
