# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.35327794
_cell_length_b   6.85901741
_cell_length_c   66.11054556
_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   Fe39
_cell_volume   1040.08222195
_cell_formula_units_Z   39
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  1.140072  0.987830  0.140975  1
  Fe  Fe2  1  1.168522  0.335389  0.151447  1
  Fe  Fe3  1  1.158480  0.690350  0.161789  1
  Fe  Fe4  1  0.669869  0.047406  0.173663  1
  Fe  Fe5  1  0.680269  0.401805  0.184364  1
  Fe  Fe6  1  0.683168  0.755069  0.195132  1
  Fe  Fe7  1  0.193296  0.111939  0.206445  1
  Fe  Fe8  1  0.200245  0.466500  0.217354  1
  Fe  Fe9  1  0.206413  0.820703  0.228297  1
  Fe  Fe10  1  0.714884  0.176698  0.239366  1
  Fe  Fe11  1  0.721895  0.531383  0.250359  1
  Fe  Fe12  1  0.728947  0.885926  0.261371  1
  Fe  Fe13  1  0.236607  0.241601  0.272342  1
  Fe  Fe14  1  0.243841  0.596332  0.283371  1
  Fe  Fe15  1  0.251161  0.951016  0.294409  1
  Fe  Fe16  1  0.758491  0.306564  0.305342  1
  Fe  Fe17  1  0.765846  0.661316  0.316385  1
  Fe  Fe18  1  0.773240  0.016051  0.327433  1
  Fe  Fe19  1  0.280459  0.371556  0.338352  1
  Fe  Fe20  1  0.287859  0.726309  0.349400  1
  Fe  Fe21  1  0.295259  0.081061  0.360449  1
  Fe  Fe22  1  0.802477  0.436567  0.371368  1
  Fe  Fe23  1  0.809873  0.791302  0.382416  1
  Fe  Fe24  1  0.817230  0.146053  0.393459  1
  Fe  Fe25  1  0.324561  0.501603  0.404392  1
  Fe  Fe26  1  0.331881  0.856285  0.415430  1
  Fe  Fe27  1  0.339116  0.211016  0.426459  1
  Fe  Fe28  1  0.846777  0.566692  0.437430  1
  Fe  Fe29  1  0.853827  0.921235  0.448442  1
  Fe  Fe30  1  0.860837  0.275920  0.459435  1
  Fe  Fe31  1  0.369309  0.631915  0.470504  1
  Fe  Fe32  1  0.375481  0.986117  0.481447  1
  Fe  Fe33  1  0.382425  0.340679  0.492356  1
  Fe  Fe34  1  0.892552  0.697548  0.503669  1
  Fe  Fe35  1  0.895451  0.050813  0.514437  1
  Fe  Fe36  1  0.905851  0.405212  0.525138  1
  Fe  Fe37  1  0.417241  0.762268  0.537012  1
  Fe  Fe38  1  0.407200  0.117228  0.547354  1
  Fe  Fe39  1  0.435643  0.464787  0.557826  1
