# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97334413
_cell_length_b   4.97334413
_cell_length_c   46.43282133
_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   994.60978271
_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  0.329497  0.164109  0.304417  1
  Fe  Fe2  1  0.329497  0.664109  0.304417  1
  Fe  Fe3  1  0.829497  0.664109  0.304417  1
  Fe  Fe4  1  0.829497  0.164109  0.304417  1
  Fe  Fe5  1  0.662830  0.830776  0.348272  1
  Fe  Fe6  1  0.662830  0.330776  0.348272  1
  Fe  Fe7  1  0.162830  0.330776  0.348272  1
  Fe  Fe8  1  0.162830  0.830776  0.348272  1
  Fe  Fe9  1  0.996164  0.497442  0.391709  1
  Fe  Fe10  1  0.996164  0.997442  0.391709  1
  Fe  Fe11  1  0.496164  0.997442  0.391709  1
  Fe  Fe12  1  0.496164  0.497442  0.391709  1
  Fe  Fe13  1  0.329497  0.164109  0.435140  1
  Fe  Fe14  1  0.329497  0.664109  0.435140  1
  Fe  Fe15  1  0.829497  0.664109  0.435140  1
  Fe  Fe16  1  0.829497  0.164109  0.435140  1
  Fe  Fe17  1  0.662830  0.830776  0.478571  1
  Fe  Fe18  1  0.662830  0.330776  0.478571  1
  Fe  Fe19  1  0.162830  0.330776  0.478571  1
  Fe  Fe20  1  0.162830  0.830776  0.478571  1
  Fe  Fe21  1  0.996164  0.497442  0.522001  1
  Fe  Fe22  1  0.996164  0.997442  0.522001  1
  Fe  Fe23  1  0.496164  0.997442  0.522001  1
  Fe  Fe24  1  0.496164  0.497442  0.522001  1
  Fe  Fe25  1  0.329497  0.164109  0.565432  1
  Fe  Fe26  1  0.329497  0.664109  0.565432  1
  Fe  Fe27  1  0.829497  0.664109  0.565432  1
  Fe  Fe28  1  0.829497  0.164109  0.565432  1
  Fe  Fe29  1  0.662830  0.830776  0.608863  1
  Fe  Fe30  1  0.662830  0.330776  0.608863  1
  Fe  Fe31  1  0.162830  0.330776  0.608863  1
  Fe  Fe32  1  0.162830  0.830776  0.608863  1
  Fe  Fe33  1  0.996164  0.497442  0.652300  1
  Fe  Fe34  1  0.996164  0.997442  0.652300  1
  Fe  Fe35  1  0.496164  0.997442  0.652300  1
  Fe  Fe36  1  0.496164  0.497442  0.652300  1
  Fe  Fe37  1  0.329497  0.164109  0.696155  1
  Fe  Fe38  1  0.329497  0.664109  0.696155  1
  Fe  Fe39  1  0.829497  0.664109  0.696155  1
  Fe  Fe40  1  0.829497  0.164109  0.696155  1
