# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57848463
_cell_length_b   2.57848463
_cell_length_c   76.27067760
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe16
_cell_volume   439.154492753
_cell_formula_units_Z   16
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  1.052921  1.105841  0.091944  1
  Fe  Fe2  1  0.719587  0.772508  0.120517  1
  Fe  Fe3  1  0.386254  0.439175  0.148308  1
  Fe  Fe4  1  1.052921  1.105841  0.176074  1
  Fe  Fe5  1  0.719587  0.772508  0.203840  1
  Fe  Fe6  1  0.386254  0.439175  0.231605  1
  Fe  Fe7  1  1.052921  1.105841  0.259370  1
  Fe  Fe8  1  0.719587  0.772508  0.287136  1
  Fe  Fe9  1  0.386254  0.439175  0.314901  1
  Fe  Fe10  1  1.052921  1.105841  0.342666  1
  Fe  Fe11  1  0.719587  0.772508  0.370431  1
  Fe  Fe12  1  0.386254  0.439175  0.398197  1
  Fe  Fe13  1  1.052921  1.105841  0.425962  1
  Fe  Fe14  1  0.719587  0.772508  0.453728  1
  Fe  Fe15  1  0.386254  0.439175  0.481520  1
  Fe  Fe16  1  1.052921  1.105841  0.510093  1
