# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57763657
_cell_length_b   2.57763657
_cell_length_c   76.21117717
_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   Fe16
_cell_volume   438.523297742
_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  0.170689  0.613793  0.096835  1
  Fe  Fe2  1  0.504022  0.280459  0.124308  1
  Fe  Fe3  1  0.837356  0.947126  0.152100  1
  Fe  Fe4  1  0.170689  0.613793  0.179918  1
  Fe  Fe5  1  0.504022  0.280459  0.207738  1
  Fe  Fe6  1  0.837356  0.947126  0.235557  1
  Fe  Fe7  1  0.170689  0.613793  0.263377  1
  Fe  Fe8  1  0.504022  0.280459  0.291197  1
  Fe  Fe9  1  0.837356  0.947126  0.319016  1
  Fe  Fe10  1  0.170689  0.613793  0.346836  1
  Fe  Fe11  1  0.504022  0.280459  0.374656  1
  Fe  Fe12  1  0.837356  0.947126  0.402476  1
  Fe  Fe13  1  0.170689  0.613793  0.430295  1
  Fe  Fe14  1  0.504022  0.280459  0.458113  1
  Fe  Fe15  1  0.837356  0.947126  0.485906  1
  Fe  Fe16  1  0.170689  0.613793  0.513379  1
