# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83047478
_cell_length_b   14.49437904
_cell_length_c   54.15652130
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe84
_cell_volume   2221.82405249
_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  0.146253  0.479100  0.278153  1
  Fe  Fe2  1  0.146253  0.239891  0.236496  1
  Fe  Fe3  1  0.146253  0.865234  0.255764  1
  Fe  Fe4  1  0.646253  0.365234  0.255764  1
  Fe  Fe5  1  0.646253  -0.020900  0.278153  1
  Fe  Fe6  1  0.646253  0.739891  0.236496  1
  Fe  Fe7  1  0.646253  0.555040  0.246307  1
  Fe  Fe8  1  0.646253  0.170277  0.268381  1
  Fe  Fe9  1  0.646253  0.788153  0.287615  1
  Fe  Fe10  1  0.146253  0.288153  0.287615  1
  Fe  Fe11  1  0.146253  0.055040  0.246307  1
  Fe  Fe12  1  0.146253  0.670277  0.268381  1
  Fe  Fe13  1  0.146253  0.325783  0.340236  1
  Fe  Fe14  1  0.146253  0.093940  0.298950  1
  Fe  Fe15  1  0.146253  0.710855  0.319273  1
  Fe  Fe16  1  0.646253  0.210855  0.319273  1
  Fe  Fe17  1  0.646253  0.825783  0.340236  1
  Fe  Fe18  1  0.646253  0.593940  0.298950  1
  Fe  Fe19  1  0.646253  0.401954  0.308959  1
  Fe  Fe20  1  0.646253  0.017494  0.330023  1
  Fe  Fe21  1  0.646253  0.633759  0.350622  1
  Fe  Fe22  1  0.146253  0.133759  0.350622  1
  Fe  Fe23  1  0.146253  0.901954  0.308959  1
  Fe  Fe24  1  0.146253  0.517494  0.330023  1
  Fe  Fe25  1  0.146253  0.172532  0.402763  1
  Fe  Fe26  1  0.146253  0.941127  0.361182  1
  Fe  Fe27  1  0.146253  0.557007  0.381919  1
  Fe  Fe28  1  0.646253  0.057007  0.381919  1
  Fe  Fe29  1  0.646253  0.672532  0.402763  1
  Fe  Fe30  1  0.646253  0.441127  0.361182  1
  Fe  Fe31  1  0.646253  0.249160  0.371499  1
  Fe  Fe32  1  0.646253  0.864624  0.392393  1
  Fe  Fe33  1  0.646253  0.480342  0.413186  1
  Fe  Fe34  1  0.146253  -0.019658  0.413186  1
  Fe  Fe35  1  0.146253  0.749160  0.371499  1
  Fe  Fe36  1  0.146253  0.364624  0.392393  1
  Fe  Fe37  1  0.146253  0.019272  0.465286  1
  Fe  Fe38  1  0.146253  0.788056  0.423626  1
  Fe  Fe39  1  0.146253  0.403716  0.444440  1
  Fe  Fe40  1  0.646253  0.903716  0.444440  1
  Fe  Fe41  1  0.646253  0.519272  0.465286  1
  Fe  Fe42  1  0.646253  0.288056  0.423626  1
  Fe  Fe43  1  0.646253  0.095903  0.434025  1
  Fe  Fe44  1  0.646253  0.711459  0.454871  1
  Fe  Fe45  1  0.646253  0.327118  0.475686  1
  Fe  Fe46  1  0.146253  0.827118  0.475686  1
  Fe  Fe47  1  0.146253  0.595903  0.434025  1
  Fe  Fe48  1  0.146253  0.211459  0.454871  1
  Fe  Fe49  1  0.146253  0.866015  0.527813  1
  Fe  Fe50  1  0.146253  0.634833  0.486126  1
  Fe  Fe51  1  0.146253  0.250551  0.506919  1
  Fe  Fe52  1  0.646253  0.750551  0.506919  1
  Fe  Fe53  1  0.646253  0.366015  0.527813  1
  Fe  Fe54  1  0.646253  0.134833  0.486126  1
  Fe  Fe55  1  0.646253  0.942642  0.496549  1
  Fe  Fe56  1  0.646253  0.558168  0.517393  1
  Fe  Fe57  1  0.646253  0.174048  0.538130  1
  Fe  Fe58  1  0.146253  0.674048  0.538130  1
  Fe  Fe59  1  0.146253  0.442642  0.496549  1
  Fe  Fe60  1  0.146253  0.058168  0.517393  1
  Fe  Fe61  1  0.146253  0.713221  0.590353  1
  Fe  Fe62  1  0.146253  0.481416  0.548690  1
  Fe  Fe63  1  0.146253  0.097681  0.569289  1
  Fe  Fe64  1  0.646253  0.597681  0.569289  1
  Fe  Fe65  1  0.646253  0.213221  0.590353  1
  Fe  Fe66  1  0.646253  -0.018584  0.548690  1
  Fe  Fe67  1  0.646253  0.789392  0.559076  1
  Fe  Fe68  1  0.646253  0.404320  0.580039  1
  Fe  Fe69  1  0.646253  0.021234  0.600362  1
  Fe  Fe70  1  0.146253  0.521234  0.600362  1
  Fe  Fe71  1  0.146253  0.289392  0.559076  1
  Fe  Fe72  1  0.146253  0.904320  0.580039  1
  Fe  Fe73  1  0.146253  0.560135  0.653005  1
  Fe  Fe74  1  0.146253  0.327022  0.611696  1
  Fe  Fe75  1  0.146253  0.944898  0.630930  1
  Fe  Fe76  1  0.646253  0.444898  0.630930  1
  Fe  Fe77  1  0.646253  0.060135  0.653005  1
  Fe  Fe78  1  0.646253  0.827022  0.611696  1
  Fe  Fe79  1  0.646253  0.636075  0.621159  1
  Fe  Fe80  1  0.646253  0.249940  0.643548  1
  Fe  Fe81  1  0.646253  0.875284  0.662816  1
  Fe  Fe82  1  0.146253  0.375284  0.662816  1
  Fe  Fe83  1  0.146253  0.136075  0.621159  1
  Fe  Fe84  1  0.146253  0.749940  0.643548  1
