# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.37511480
_cell_length_b   6.66500214
_cell_length_c   69.47103480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   102.92096638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe42
_cell_volume   1071.89061525
_cell_formula_units_Z   42
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  1.089423  0.672974  0.114325  1
  Fe  Fe2  1  0.897275  0.959674  0.135574  1
  Fe  Fe3  1  0.489562  0.314306  0.124687  1
  Fe  Fe4  1  0.351439  0.600020  0.147405  1
  Fe  Fe5  1  0.214089  0.888723  0.168657  1
  Fe  Fe6  1  0.781116  0.244225  0.158032  1
  Fe  Fe7  1  0.654815  0.530663  0.179862  1
  Fe  Fe8  1  0.523005  0.819076  0.201241  1
  Fe  Fe9  1  1.091951  0.174090  0.190771  1
  Fe  Fe10  1  0.961605  0.460347  0.212454  1
  Fe  Fe11  1  0.825535  0.751708  0.233479  1
  Fe  Fe12  1  0.406613  0.103445  0.223713  1
  Fe  Fe13  1  0.268338  0.386671  0.245069  1
  Fe  Fe14  1  1.096873  0.681581  0.264726  1
  Fe  Fe15  1  0.721930  0.032022  0.257555  1
  Fe  Fe16  1  0.608754  0.321341  0.277993  1
  Fe  Fe17  1  0.468175  0.635129  0.294373  1
  Fe  Fe18  1  1.128942  0.993933  0.294652  1
  Fe  Fe19  1  1.010958  0.319355  0.312039  1
  Fe  Fe20  1  0.884398  0.672381  0.323930  1
  Fe  Fe21  1  0.595500  0.030356  0.332005  1
  Fe  Fe22  1  0.434379  0.386251  0.346480  1
  Fe  Fe23  1  1.145482  0.744226  0.354556  1
  Fe  Fe24  1  1.018922  0.097251  0.366447  1
  Fe  Fe25  1  0.900937  0.422674  0.383833  1
  Fe  Fe26  1  0.561704  0.781477  0.384113  1
  Fe  Fe27  1  0.421126  0.095265  0.400493  1
  Fe  Fe28  1  0.307950  0.384585  0.420931  1
  Fe  Fe29  1  0.933007  0.735025  0.413760  1
  Fe  Fe30  1  0.761542  0.029935  0.433417  1
  Fe  Fe31  1  0.623266  0.313162  0.454773  1
  Fe  Fe32  1  0.204345  0.664899  0.445007  1
  Fe  Fe33  1  1.068274  0.956260  0.466032  1
  Fe  Fe34  1  0.937928  0.242517  0.487715  1
  Fe  Fe35  1  0.506875  0.597531  0.477245  1
  Fe  Fe36  1  0.375064  0.885943  0.498624  1
  Fe  Fe37  1  0.248763  0.172381  0.520454  1
  Fe  Fe38  1  0.815790  0.527883  0.509829  1
  Fe  Fe39  1  0.678440  0.816587  0.531081  1
  Fe  Fe40  1  0.540318  0.102300  0.553799  1
  Fe  Fe41  1  1.132604  0.456932  0.542912  1
  Fe  Fe42  1  0.940456  0.743633  0.564161  1
