# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14634911
_cell_length_b   5.14634911
_cell_length_c   46.65253118
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe40
_cell_volume   1070.05063993
_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  0.834665  0.835997  0.293780  1
  Fe  Fe2  1  0.334665  0.335997  0.293780  1
  Fe  Fe3  1  0.834665  0.335997  0.293780  1
  Fe  Fe4  1  0.334665  0.835997  0.293780  1
  Fe  Fe5  1  0.501332  0.502664  0.338721  1
  Fe  Fe6  1  1.001332  0.002664  0.338721  1
  Fe  Fe7  1  0.501332  1.002664  0.338721  1
  Fe  Fe8  1  1.001332  0.502664  0.338721  1
  Fe  Fe9  1  0.167998  0.169330  0.384204  1
  Fe  Fe10  1  0.667998  0.669330  0.384204  1
  Fe  Fe11  1  0.167998  0.669330  0.384204  1
  Fe  Fe12  1  0.667998  0.169330  0.384204  1
  Fe  Fe13  1  0.834665  0.835997  0.429729  1
  Fe  Fe14  1  0.334665  0.335997  0.429729  1
  Fe  Fe15  1  0.834665  0.335997  0.429729  1
  Fe  Fe16  1  0.334665  0.835997  0.429729  1
  Fe  Fe17  1  0.501332  0.502664  0.475258  1
  Fe  Fe18  1  1.001332  0.002664  0.475258  1
  Fe  Fe19  1  0.501332  1.002664  0.475258  1
  Fe  Fe20  1  1.001332  0.502664  0.475258  1
  Fe  Fe21  1  0.167998  0.169330  0.520786  1
  Fe  Fe22  1  0.667998  0.669330  0.520786  1
  Fe  Fe23  1  0.167998  0.669330  0.520786  1
  Fe  Fe24  1  0.667998  0.169330  0.520786  1
  Fe  Fe25  1  0.834665  0.835997  0.566314  1
  Fe  Fe26  1  0.334665  0.335997  0.566314  1
  Fe  Fe27  1  0.834665  0.335997  0.566314  1
  Fe  Fe28  1  0.334665  0.835997  0.566314  1
  Fe  Fe29  1  0.501332  0.502664  0.611840  1
  Fe  Fe30  1  1.001332  1.002664  0.611840  1
  Fe  Fe31  1  0.501332  0.002664  0.611840  1
  Fe  Fe32  1  1.001332  0.502664  0.611840  1
  Fe  Fe33  1  0.167998  0.169330  0.657322  1
  Fe  Fe34  1  0.667998  0.669330  0.657322  1
  Fe  Fe35  1  0.167998  0.669330  0.657322  1
  Fe  Fe36  1  0.667998  0.169330  0.657322  1
  Fe  Fe37  1  0.834665  0.835997  0.702264  1
  Fe  Fe38  1  0.334665  0.335997  0.702264  1
  Fe  Fe39  1  0.834665  0.335997  0.702264  1
  Fe  Fe40  1  0.334665  0.835997  0.702264  1
