# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64389986
_cell_length_b   13.09929507
_cell_length_c   49.04488986
_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   2341.03615936
_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  1.001975  0.542865  0.319465  1
  Fe  Fe2  1  1.001975  0.310015  0.278578  1
  Fe  Fe3  1  1.001975  0.925521  0.297699  1
  Fe  Fe4  1  0.501975  0.426940  0.297767  1
  Fe  Fe5  1  0.501975  0.041653  0.319007  1
  Fe  Fe6  1  0.501975  0.660029  0.340391  1
  Fe  Fe7  1  0.501975  0.617443  0.288421  1
  Fe  Fe8  1  0.501975  0.233269  0.309166  1
  Fe  Fe9  1  0.501975  0.851016  0.329360  1
  Fe  Fe10  1  1.001975  0.351528  0.330294  1
  Fe  Fe11  1  1.001975  0.117617  0.287841  1
  Fe  Fe12  1  1.001975  0.735372  0.307687  1
  Fe  Fe13  1  1.001975  0.389619  0.382170  1
  Fe  Fe14  1  1.001975  0.158388  0.340821  1
  Fe  Fe15  1  1.001975  0.774397  0.361135  1
  Fe  Fe16  1  0.501975  0.274256  0.361353  1
  Fe  Fe17  1  0.501975  0.889269  0.382014  1
  Fe  Fe18  1  0.501975  0.504795  0.402920  1
  Fe  Fe19  1  0.501975  0.466854  0.350986  1
  Fe  Fe20  1  0.501975  0.081581  0.371714  1
  Fe  Fe21  1  0.501975  0.697136  0.392419  1
  Fe  Fe22  1  1.001975  0.197043  0.392615  1
  Fe  Fe23  1  1.001975  0.966364  0.350993  1
  Fe  Fe24  1  1.001975  0.582251  0.371613  1
  Fe  Fe25  1  1.001975  0.234925  0.444558  1
  Fe  Fe26  1  1.001975  0.004521  0.402944  1
  Fe  Fe27  1  1.001975  0.619804  0.423669  1
  Fe  Fe28  1  0.501975  0.119741  0.423751  1
  Fe  Fe29  1  0.501975  0.734859  0.444461  1
  Fe  Fe30  1  0.501975  0.350054  0.465342  1
  Fe  Fe31  1  0.501975  0.312266  0.413361  1
  Fe  Fe32  1  0.501975  0.927257  0.434089  1
  Fe  Fe33  1  0.501975  0.542481  0.454902  1
  Fe  Fe34  1  1.001975  0.042431  0.454923  1
  Fe  Fe35  1  1.001975  0.812144  0.413260  1
  Fe  Fe36  1  1.001975  0.427394  0.434131  1
  Fe  Fe37  1  1.001975  0.080278  0.506917  1
  Fe  Fe38  1  1.001975  0.849974  0.465276  1
  Fe  Fe39  1  1.001975  0.465153  0.486119  1
  Fe  Fe40  1  0.501975  0.965121  0.486095  1
  Fe  Fe41  1  0.501975  0.580246  0.506894  1
  Fe  Fe42  1  0.501975  0.195426  0.527737  1
  Fe  Fe43  1  0.501975  0.157595  0.475739  1
  Fe  Fe44  1  0.501975  0.772668  0.496469  1
  Fe  Fe45  1  0.501975  0.387836  0.517334  1
  Fe  Fe46  1  1.001975  0.887805  0.517273  1
  Fe  Fe47  1  1.001975  0.657564  0.475678  1
  Fe  Fe48  1  1.001975  0.272731  0.496544  1
  Fe  Fe49  1  1.001975  0.925658  0.569261  1
  Fe  Fe50  1  1.001975  0.695345  0.527671  1
  Fe  Fe51  1  1.001975  0.310540  0.548551  1
  Fe  Fe52  1  0.501975  0.810475  0.548455  1
  Fe  Fe53  1  0.501975  0.425595  0.569343  1
  Fe  Fe54  1  0.501975  0.040879  0.590068  1
  Fe  Fe55  1  0.501975  1.002968  0.538090  1
  Fe  Fe56  1  0.501975  0.618006  0.558882  1
  Fe  Fe57  1  0.501975  0.233255  0.579753  1
  Fe  Fe58  1  1.001975  0.733133  0.579651  1
  Fe  Fe59  1  1.001975  0.502918  0.538110  1
  Fe  Fe60  1  1.001975  0.118142  0.558923  1
  Fe  Fe61  1  1.001975  0.771143  0.631659  1
  Fe  Fe62  1  1.001975  0.540605  0.590092  1
  Fe  Fe63  1  1.001975  0.156130  0.610998  1
  Fe  Fe64  1  0.501975  0.655780  0.610842  1
  Fe  Fe65  1  0.501975  0.271002  0.631878  1
  Fe  Fe66  1  0.501975  0.887012  0.652191  1
  Fe  Fe67  1  0.501975  0.848356  0.600398  1
  Fe  Fe68  1  0.501975  0.463149  0.621399  1
  Fe  Fe69  1  0.501975  0.079035  0.642019  1
  Fe  Fe70  1  1.001975  0.578546  0.642026  1
  Fe  Fe71  1  1.001975  0.348263  0.600593  1
  Fe  Fe72  1  1.001975  0.963818  0.621299  1
  Fe  Fe73  1  1.001975  0.618459  0.695246  1
  Fe  Fe74  1  1.001975  0.385370  0.652622  1
  Fe  Fe75  1  1.001975  0.003746  0.674005  1
  Fe  Fe76  1  0.501975  0.502534  0.673548  1
  Fe  Fe77  1  0.501975  0.119879  0.695314  1
  Fe  Fe78  1  0.501975  0.735384  0.714434  1
  Fe  Fe79  1  0.501975  0.693871  0.662719  1
  Fe  Fe80  1  0.501975  0.310027  0.685326  1
  Fe  Fe81  1  0.501975  0.927782  0.705172  1
  Fe  Fe82  1  1.001975  0.427956  0.704591  1
  Fe  Fe83  1  1.001975  0.194384  0.663653  1
  Fe  Fe84  1  1.001975  0.812131  0.683846  1
