# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13387404
_cell_length_b   5.13387404
_cell_length_c   46.96027692
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1071.89365308
_cell_formula_units_Z   40
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  0.672486  0.837213  0.290646  1
  Fe  Fe2  1  0.672486  0.337213  0.290646  1
  Fe  Fe3  1  0.172486  0.337213  0.290646  1
  Fe  Fe4  1  0.172486  0.837213  0.290646  1
  Fe  Fe5  1  1.005819  0.503880  0.335389  1
  Fe  Fe6  1  1.005819  1.003880  0.335389  1
  Fe  Fe7  1  0.505819  1.003880  0.335389  1
  Fe  Fe8  1  0.505819  0.503880  0.335389  1
  Fe  Fe9  1  0.339153  0.170546  0.380828  1
  Fe  Fe10  1  0.339153  0.670546  0.380828  1
  Fe  Fe11  1  0.839153  0.670546  0.380828  1
  Fe  Fe12  1  0.839153  0.170546  0.380828  1
  Fe  Fe13  1  0.672486  0.837213  0.426388  1
  Fe  Fe14  1  0.672486  0.337213  0.426388  1
  Fe  Fe15  1  0.172486  0.337213  0.426388  1
  Fe  Fe16  1  0.172486  0.837213  0.426388  1
  Fe  Fe17  1  1.005819  0.503880  0.471964  1
  Fe  Fe18  1  1.005819  1.003880  0.471964  1
  Fe  Fe19  1  0.505819  1.003880  0.471964  1
  Fe  Fe20  1  0.505819  0.503880  0.471964  1
  Fe  Fe21  1  0.339153  0.170546  0.517542  1
  Fe  Fe22  1  0.339153  0.670546  0.517542  1
  Fe  Fe23  1  0.839153  0.670546  0.517542  1
  Fe  Fe24  1  0.839153  0.170546  0.517542  1
  Fe  Fe25  1  0.672486  0.837213  0.563118  1
  Fe  Fe26  1  0.672486  0.337213  0.563118  1
  Fe  Fe27  1  0.172486  0.337213  0.563118  1
  Fe  Fe28  1  0.172486  0.837213  0.563118  1
  Fe  Fe29  1  1.005819  0.503880  0.608678  1
  Fe  Fe30  1  1.005819  1.003880  0.608678  1
  Fe  Fe31  1  0.505819  1.003880  0.608678  1
  Fe  Fe32  1  0.505819  0.503880  0.608678  1
  Fe  Fe33  1  0.339153  0.170546  0.654117  1
  Fe  Fe34  1  0.339153  0.670546  0.654117  1
  Fe  Fe35  1  0.839153  0.670546  0.654117  1
  Fe  Fe36  1  0.839153  0.170546  0.654117  1
  Fe  Fe37  1  0.672486  0.837213  0.698860  1
  Fe  Fe38  1  0.672486  0.337213  0.698860  1
  Fe  Fe39  1  0.172486  0.337213  0.698860  1
  Fe  Fe40  1  0.172486  0.837213  0.698860  1
