# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.34930491
_cell_length_b   6.86452863
_cell_length_c   66.26562905
_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   1041.59823405
_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  0.467171  0.821204  0.141386  1
  Fe  Fe2  1  0.496733  0.169229  0.151826  1
  Fe  Fe3  1  0.487156  0.523934  0.162179  1
  Fe  Fe4  1  0.998220  0.881569  0.174012  1
  Fe  Fe5  1  1.009353  0.235765  0.184708  1
  Fe  Fe6  1  1.013343  0.589081  0.195453  1
  Fe  Fe7  1  0.522661  0.946000  0.206711  1
  Fe  Fe8  1  0.530878  0.300572  0.217609  1
  Fe  Fe9  1  0.538157  0.654740  0.228540  1
  Fe  Fe10  1  1.045685  1.010729  0.239541  1
  Fe  Fe11  1  1.053949  0.365431  0.250527  1
  Fe  Fe12  1  1.062242  0.719982  0.261533  1
  Fe  Fe13  1  0.568815  0.075594  0.272429  1
  Fe  Fe14  1  0.577328  0.430355  0.283452  1
  Fe  Fe15  1  0.585927  0.785069  0.294486  1
  Fe  Fe16  1  1.092118  0.140538  0.305340  1
  Fe  Fe17  1  1.100758  0.495321  0.316380  1
  Fe  Fe18  1  1.109452  0.850090  0.327424  1
  Fe  Fe19  1  0.615498  0.205510  0.338263  1
  Fe  Fe20  1  0.624200  0.560301  0.349309  1
  Fe  Fe21  1  0.632898  0.915088  0.360355  1
  Fe  Fe22  1  1.138940  0.270502  0.371193  1
  Fe  Fe23  1  1.147628  0.625275  0.382238  1
  Fe  Fe24  1  1.156275  0.980066  0.393278  1
  Fe  Fe25  1  0.662462  0.335536  0.404131  1
  Fe  Fe26  1  0.671058  0.690240  0.415165  1
  Fe  Fe27  1  0.679565  0.045000  0.426189  1
  Fe  Fe28  1  0.186153  0.400624  0.437086  1
  Fe  Fe29  1  0.194439  0.755178  0.448090  1
  Fe  Fe30  1  0.202695  0.109871  0.459076  1
  Fe  Fe31  1  0.710211  0.465859  0.470078  1
  Fe  Fe32  1  0.717495  0.820035  0.481009  1
  Fe  Fe33  1  0.725711  0.174608  0.491906  1
  Fe  Fe34  1  0.235032  0.531531  0.503164  1
  Fe  Fe35  1  0.239012  0.884836  0.513909  1
  Fe  Fe36  1  0.250151  0.239037  0.524606  1
  Fe  Fe37  1  0.761212  0.596675  0.536438  1
  Fe  Fe38  1  0.751630  0.951377  0.546791  1
  Fe  Fe39  1  0.781192  0.299406  0.557231  1
