# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57590233
_cell_length_b   8.02167979
_cell_length_c   49.90890607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.30695998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe36
_cell_volume   1017.69533235
_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  0.886802  0.763667  0.341036  1
  Fe  Fe2  1  0.125254  0.241935  0.294305  1
  Fe  Fe3  1  0.504821  1.001645  0.316587  1
  Fe  Fe4  1  0.356287  0.701615  0.298268  1
  Fe  Fe5  1  0.736384  0.462949  0.320772  1
  Fe  Fe6  1  0.116258  0.222001  0.344858  1
  Fe  Fe7  1  0.025065  0.039820  0.412215  1
  Fe  Fe8  1  0.265818  0.521873  0.364318  1
  Fe  Fe9  1  0.645819  0.281511  0.388485  1
  Fe  Fe10  1  0.496597  0.982713  0.368421  1
  Fe  Fe11  1  0.875892  0.740759  0.392421  1
  Fe  Fe12  1  0.255638  0.500269  0.416207  1
  Fe  Fe13  1  0.163830  0.316665  0.483843  1
  Fe  Fe14  1  0.404795  0.799002  0.436148  1
  Fe  Fe15  1  0.784232  0.557712  0.459970  1
  Fe  Fe16  1  0.635096  0.258839  0.440091  1
  Fe  Fe17  1  0.014716  0.017897  0.463942  1
  Fe  Fe18  1  0.394230  0.776696  0.487806  1
  Fe  Fe19  1  0.302511  0.593404  0.555409  1
  Fe  Fe20  1  0.543376  0.075547  0.507694  1
  Fe  Fe21  1  0.922891  0.834346  0.531558  1
  Fe  Fe22  1  0.773777  0.535578  0.511657  1
  Fe  Fe23  1  0.153375  0.294531  0.535530  1
  Fe  Fe24  1  0.532812  0.053241  0.559352  1
  Fe  Fe25  1  0.441010  0.869530  0.627079  1
  Fe  Fe26  1  0.681969  0.351974  0.579292  1
  Fe  Fe27  1  0.061715  0.111485  0.603079  1
  Fe  Fe28  1  0.912541  0.812423  0.583284  1
  Fe  Fe29  1  0.291787  0.570732  0.607015  1
  Fe  Fe30  1  0.671788  0.330370  0.631182  1
  Fe  Fe31  1  0.581320  0.150628  0.697232  1
  Fe  Fe32  1  0.821349  0.630242  0.650642  1
  Fe  Fe33  1  0.201223  0.389294  0.674727  1
  Fe  Fe34  1  0.050805  0.088576  0.654464  1
  Fe  Fe35  1  0.432785  0.850598  0.678913  1
  Fe  Fe36  1  0.812353  0.610309  0.701195  1
