# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.44055139
_cell_length_b   6.94097257
_cell_length_c   64.21292475
_cell_angle_alpha   30.12573052
_cell_angle_beta   89.99999948
_cell_angle_gamma   90.00000477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe48
_cell_volume   545.94293323
_cell_formula_units_Z   48
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  Fe0  1  0.999969  0.995278  0.125591  1
  Fe  Fe1  1  0.999915  0.998309  0.187718  1
  Fe  Fe2  1  0.000085  0.001691  0.249782  1
  Fe  Fe3  1  0.000031  0.004722  0.311909  1
  Fe  Fe4  1  0.000078  0.009788  0.373764  1
  Fe  Fe5  1  0.334873  0.327737  0.125666  1
  Fe  Fe6  1  0.333445  0.331841  0.187688  1
  Fe  Fe7  1  0.333444  0.334894  0.249813  1
  Fe  Fe8  1  0.334997  0.338311  0.311839  1
  Fe  Fe9  1  0.332864  0.340001  0.374260  1
  Fe  Fe10  1  0.665003  0.661689  0.125661  1
  Fe  Fe11  1  0.666556  0.665106  0.187687  1
  Fe  Fe12  1  0.666555  0.668159  0.249812  1
  Fe  Fe13  1  0.665127  0.672263  0.311834  1
  Fe  Fe14  1  0.667282  0.671787  0.374250  1
  Fe  Fe15  1  0.334997  0.661689  0.625661  1
  Fe  Fe16  1  0.333444  0.665106  0.687687  1
  Fe  Fe17  1  0.333445  0.668159  0.749812  1
  Fe  Fe18  1  0.334873  0.672263  0.811834  1
  Fe  Fe19  1  0.332718  0.671787  0.874250  1
  Fe  Fe20  1  0.000031  0.995278  0.625591  1
  Fe  Fe21  1  0.000085  0.998309  0.687718  1
  Fe  Fe22  1  0.999915  0.001691  0.749782  1
  Fe  Fe23  1  0.999969  0.004722  0.811909  1
  Fe  Fe24  1  0.999922  0.009788  0.873764  1
  Fe  Fe25  1  0.665127  0.327737  0.625666  1
  Fe  Fe26  1  0.666555  0.331841  0.687688  1
  Fe  Fe27  1  0.666556  0.334894  0.749813  1
  Fe  Fe28  1  0.665003  0.338311  0.811839  1
  Fe  Fe29  1  0.667136  0.340001  0.874260  1
  Fe  Fe30  1  0.343817  0.348424  0.435778  1
  Fe  Fe31  1  0.343817  0.651576  0.501722  1
  Fe  Fe32  1  0.656759  0.679159  0.435764  1
  Fe  Fe33  1  0.656759  0.320841  0.501736  1
  Fe  Fe34  1  0.000086  0.003676  0.499551  1
  Fe  Fe35  1  0.000086  0.996324  0.437949  1
  Fe  Fe36  1  0.000078  0.990212  0.563736  1
  Fe  Fe37  1  0.667282  0.328213  0.563250  1
  Fe  Fe38  1  0.332864  0.659999  0.563240  1
  Fe  Fe39  1  0.999922  0.990212  0.063736  1
  Fe  Fe40  1  0.332718  0.328213  0.063250  1
  Fe  Fe41  1  0.667136  0.659999  0.063240  1
  Fe  Fe42  1  0.656183  0.651576  0.001722  1
  Fe  Fe43  1  0.656183  0.348424  0.935778  1
  Fe  Fe44  1  0.999914  0.996324  0.937949  1
  Fe  Fe45  1  0.343241  0.320841  0.001736  1
  Fe  Fe46  1  0.343241  0.679159  0.935764  1
  Fe  Fe47  1  0.999914  0.003676  0.999551  1
