# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79556636
_cell_length_b   6.93756493
_cell_length_c   72.01820420
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2204.01182224
_cell_formula_units_Z   84
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  0.882837  0.940057  0.121862  1
  Fe  Fe2  1  0.382837  0.940057  0.121862  1
  Fe  Fe3  1  0.453587  0.299128  0.111775  1
  Fe  Fe4  1  0.880522  0.643028  0.102045  1
  Fe  Fe5  1  0.953587  0.299128  0.111775  1
  Fe  Fe6  1  0.380522  0.643028  0.102045  1
  Fe  Fe7  1  0.593150  0.878059  0.153470  1
  Fe  Fe8  1  1.093150  0.878059  0.153470  1
  Fe  Fe9  1  1.163797  0.235297  0.143184  1
  Fe  Fe10  1  0.530247  0.587327  0.132887  1
  Fe  Fe11  1  0.663797  0.235297  0.143184  1
  Fe  Fe12  1  1.030247  0.587327  0.132887  1
  Fe  Fe13  1  0.438321  0.818548  0.186076  1
  Fe  Fe14  1  0.938321  0.818548  0.186076  1
  Fe  Fe15  1  0.867463  0.166278  0.174630  1
  Fe  Fe16  1  1.168228  0.527613  0.164566  1
  Fe  Fe17  1  0.367463  0.166278  0.174630  1
  Fe  Fe18  1  0.668228  0.527613  0.164566  1
  Fe  Fe19  1  1.154185  0.747219  0.217142  1
  Fe  Fe20  1  0.654185  0.747219  0.217142  1
  Fe  Fe21  1  0.456332  0.108634  0.207122  1
  Fe  Fe22  1  0.884970  0.456359  0.195635  1
  Fe  Fe23  1  0.956332  0.108634  0.207122  1
  Fe  Fe24  1  0.384970  0.456359  0.195635  1
  Fe  Fe25  1  0.784673  0.687443  0.248940  1
  Fe  Fe26  1  0.284673  0.687443  0.248940  1
  Fe  Fe27  1  1.159416  1.038525  0.238542  1
  Fe  Fe28  1  0.731940  0.397250  0.228255  1
  Fe  Fe29  1  0.659416  1.038525  0.238542  1
  Fe  Fe30  1  1.231940  0.397250  0.228255  1
  Fe  Fe31  1  0.369127  0.616067  0.280982  1
  Fe  Fe32  1  0.869127  0.616067  0.280982  1
  Fe  Fe33  1  0.878479  0.976388  0.270395  1
  Fe  Fe34  1  0.447790  0.332994  0.259718  1
  Fe  Fe35  1  0.378479  0.976388  0.270395  1
  Fe  Fe36  1  0.947790  0.332994  0.259718  1
  Fe  Fe37  1  1.117691  0.536957  0.312395  1
  Fe  Fe38  1  0.617691  0.536957  0.312395  1
  Fe  Fe39  1  0.687504  0.897837  0.302336  1
  Fe  Fe40  1  0.247718  0.253678  0.291715  1
  Fe  Fe41  1  1.187504  0.897837  0.302336  1
  Fe  Fe42  1  0.747718  0.253678  0.291715  1
  Fe  Fe43  1  0.902957  0.462132  0.344325  1
  Fe  Fe44  1  0.402957  0.462132  0.344325  1
  Fe  Fe45  1  0.463171  0.817973  0.333703  1
  Fe  Fe46  1  1.032984  0.178853  0.323645  1
  Fe  Fe47  1  0.963171  0.817973  0.333703  1
  Fe  Fe48  1  0.532984  0.178853  0.323645  1
  Fe  Fe49  1  0.702885  0.382816  0.376321  1
  Fe  Fe50  1  1.202885  0.382816  0.376321  1
  Fe  Fe51  1  0.272196  0.739422  0.365645  1
  Fe  Fe52  1  0.781548  1.099743  0.355057  1
  Fe  Fe53  1  0.772196  0.739422  0.365645  1
  Fe  Fe54  1  0.281548  1.099743  0.355057  1
  Fe  Fe55  1  0.418736  0.318560  0.407785  1
  Fe  Fe56  1  0.918736  0.318560  0.407785  1
  Fe  Fe57  1  0.991259  0.677285  0.397498  1
  Fe  Fe58  1  0.366003  1.028367  0.387099  1
  Fe  Fe59  1  0.491259  0.677285  0.397498  1
  Fe  Fe60  1  0.866003  1.028367  0.387099  1
  Fe  Fe61  1  0.265705  0.259451  0.440405  1
  Fe  Fe62  1  0.765705  0.259451  0.440405  1
  Fe  Fe63  1  0.694343  0.607176  0.428917  1
  Fe  Fe64  1  0.996490  0.968591  0.418897  1
  Fe  Fe65  1  1.194343  0.607176  0.428917  1
  Fe  Fe66  1  0.496490  0.968591  0.418897  1
  Fe  Fe67  1  0.982448  0.188198  0.471473  1
  Fe  Fe68  1  0.482448  0.188198  0.471473  1
  Fe  Fe69  1  0.283212  0.549532  0.461410  1
  Fe  Fe70  1  0.712354  0.897262  0.449963  1
  Fe  Fe71  1  0.783212  0.549532  0.461410  1
  Fe  Fe72  1  1.212354  0.897262  0.449963  1
  Fe  Fe73  1  0.620428  0.128483  0.503153  1
  Fe  Fe74  1  1.120428  0.128483  0.503153  1
  Fe  Fe75  1  0.986878  0.480513  0.492855  1
  Fe  Fe76  1  0.557525  0.837751  0.482569  1
  Fe  Fe77  1  0.486878  0.480513  0.492855  1
  Fe  Fe78  1  1.057525  0.837751  0.482569  1
  Fe  Fe79  1  0.270153  1.072782  0.533995  1
  Fe  Fe80  1  0.770153  1.072782  0.533995  1
  Fe  Fe81  1  0.697088  0.416683  0.524264  1
  Fe  Fe82  1  0.267838  0.775753  0.514178  1
  Fe  Fe83  1  1.197088  0.416683  0.524264  1
  Fe  Fe84  1  0.767838  0.775753  0.514178  1
