# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.35568992
_cell_length_b   4.61513916
_cell_length_c   69.76447278
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.43494882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe28
_cell_volume   719.54588826
_cell_formula_units_Z   28
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  1.158341  0.323342  0.116562  1
  Fe  Fe2  1  1.160748  0.823429  0.131232  1
  Fe  Fe3  1  0.656173  0.324118  0.148036  1
  Fe  Fe4  1  0.667113  0.823999  0.163325  1
  Fe  Fe5  1  1.141174  0.326887  0.179631  1
  Fe  Fe6  1  0.249762  0.823118  0.196118  1
  Fe  Fe7  1  0.357910  0.318584  0.212887  1
  Fe  Fe8  1  0.831863  0.821058  0.228833  1
  Fe  Fe9  1  0.841744  0.320500  0.244629  1
  Fe  Fe10  1  0.337546  0.820921  0.260686  1
  Fe  Fe11  1  0.339178  0.320863  0.276378  1
  Fe  Fe12  1  0.838467  0.820939  0.292486  1
  Fe  Fe13  1  0.838746  0.320930  0.308148  1
  Fe  Fe14  1  0.338608  0.820945  0.324272  1
  Fe  Fe15  1  0.338699  0.320942  0.339927  1
  Fe  Fe16  1  0.838560  0.820957  0.356051  1
  Fe  Fe17  1  0.838839  0.320948  0.371713  1
  Fe  Fe18  1  0.338129  0.821024  0.387821  1
  Fe  Fe19  1  0.339761  0.320966  0.403513  1
  Fe  Fe20  1  0.835562  0.821387  0.419570  1
  Fe  Fe21  1  0.845444  0.320829  0.435366  1
  Fe  Fe22  1  0.319397  0.823303  0.451312  1
  Fe  Fe23  1  0.427544  0.318769  0.468081  1
  Fe  Fe24  1  0.536133  0.815000  0.484569  1
  Fe  Fe25  1  1.010194  0.317888  0.500874  1
  Fe  Fe26  1  1.021134  0.817769  0.516163  1
  Fe  Fe27  1  0.516559  0.318458  0.532967  1
  Fe  Fe28  1  0.518965  0.818545  0.547637  1
