# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19029415
_cell_length_b   5.19029415
_cell_length_c   46.76118642
_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   1090.93806588
_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  0.834011  0.334689  0.295511  1
  Fe  Fe2  1  0.334011  0.834689  0.295511  1
  Fe  Fe3  1  0.834011  0.834689  0.295511  1
  Fe  Fe4  1  0.334011  0.334689  0.295511  1
  Fe  Fe5  1  0.500678  1.001356  0.340519  1
  Fe  Fe6  1  1.000678  0.501356  0.340519  1
  Fe  Fe7  1  0.500678  0.501356  0.340519  1
  Fe  Fe8  1  1.000678  1.001356  0.340519  1
  Fe  Fe9  1  0.167345  0.668023  0.386037  1
  Fe  Fe10  1  0.667345  0.168023  0.386037  1
  Fe  Fe11  1  0.167345  0.168023  0.386037  1
  Fe  Fe12  1  0.667345  0.668023  0.386037  1
  Fe  Fe13  1  0.834011  0.334689  0.431544  1
  Fe  Fe14  1  0.334011  0.834689  0.431544  1
  Fe  Fe15  1  0.834011  0.834689  0.431544  1
  Fe  Fe16  1  0.334011  0.334689  0.431544  1
  Fe  Fe17  1  0.500678  1.001356  0.477050  1
  Fe  Fe18  1  0.000678  0.501356  0.477050  1
  Fe  Fe19  1  0.500678  0.501356  0.477050  1
  Fe  Fe20  1  0.000678  1.001356  0.477050  1
  Fe  Fe21  1  0.167345  0.668023  0.522557  1
  Fe  Fe22  1  0.667345  0.168023  0.522557  1
  Fe  Fe23  1  0.167345  0.168023  0.522557  1
  Fe  Fe24  1  0.667345  0.668023  0.522557  1
  Fe  Fe25  1  0.834011  0.334689  0.568064  1
  Fe  Fe26  1  0.334011  0.834689  0.568064  1
  Fe  Fe27  1  0.834011  0.834689  0.568064  1
  Fe  Fe28  1  0.334011  0.334689  0.568064  1
  Fe  Fe29  1  0.500678  1.001356  0.613571  1
  Fe  Fe30  1  0.000678  0.501356  0.613571  1
  Fe  Fe31  1  0.500678  0.501356  0.613571  1
  Fe  Fe32  1  0.000678  1.001356  0.613571  1
  Fe  Fe33  1  0.167345  0.668023  0.659089  1
  Fe  Fe34  1  0.667345  0.168023  0.659089  1
  Fe  Fe35  1  0.167345  0.168023  0.659089  1
  Fe  Fe36  1  0.667345  0.668023  0.659089  1
  Fe  Fe37  1  0.834011  0.334689  0.704097  1
  Fe  Fe38  1  0.334011  0.834689  0.704097  1
  Fe  Fe39  1  0.834011  0.834689  0.704097  1
  Fe  Fe40  1  0.334011  0.334689  0.704097  1
