# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82505659
_cell_length_b   4.74481099
_cell_length_c   43.08769469
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.13728655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   557.523190482
_cell_formula_units_Z   22
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  -0.010055  0.585572  0.345052  1
  Fe  Fe2  1  0.286982  0.169085  0.327388  1
  Fe  Fe3  1  0.393683  0.386670  0.387706  1
  Fe  Fe4  1  0.694087  0.982512  0.368369  1
  Fe  Fe5  1  0.793876  0.184609  0.430368  1
  Fe  Fe6  1  0.092838  0.781508  0.409781  1
  Fe  Fe7  1  0.194050  0.983752  0.472720  1
  Fe  Fe8  1  0.493584  0.582791  0.451804  1
  Fe  Fe9  1  0.594374  0.783435  0.514991  1
  Fe  Fe10  1  0.894066  0.383069  0.493956  1
  Fe  Fe11  1  -0.005256  0.583299  0.557225  1
  Fe  Fe12  1  0.294478  0.183084  0.536162  1
  Fe  Fe13  1  0.395156  0.383314  0.599431  1
  Fe  Fe14  1  0.694848  0.982949  0.578396  1
  Fe  Fe15  1  0.795638  0.183592  0.641583  1
  Fe  Fe16  1  0.095172  0.782631  0.620667  1
  Fe  Fe17  1  0.196384  0.984875  0.683605  1
  Fe  Fe18  1  0.495346  0.581774  0.663018  1
  Fe  Fe19  1  0.595135  0.783871  0.725018  1
  Fe  Fe20  1  0.895539  0.379713  0.705681  1
  Fe  Fe21  1  0.002240  0.597299  0.765999  1
  Fe  Fe22  1  0.299277  0.180811  0.748334  1
