# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83279840
_cell_length_b   4.72465391
_cell_length_c   42.78523235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   74.62991647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe22
_cell_volume   552.15622665
_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  0.460129  0.507159  0.354810  1
  Fe  Fe2  1  0.168303  0.083057  0.335535  1
  Fe  Fe3  1  0.059392  0.305997  0.397657  1
  Fe  Fe4  1  0.759133  0.903882  0.378261  1
  Fe  Fe5  1  0.660178  0.103160  0.440255  1
  Fe  Fe6  1  0.361182  0.700771  0.419549  1
  Fe  Fe7  1  0.260629  0.901670  0.482573  1
  Fe  Fe8  1  -0.039171  0.501345  0.461609  1
  Fe  Fe9  1  0.860881  0.700674  0.524829  1
  Fe  Fe10  1  0.560909  0.300796  0.503773  1
  Fe  Fe11  1  0.461082  0.499812  0.567056  1
  Fe  Fe12  1  0.161063  0.100051  0.545978  1
  Fe  Fe13  1  0.061236  0.299068  0.609262  1
  Fe  Fe14  1  0.761263  0.899190  0.588205  1
  Fe  Fe15  1  0.661316  0.098518  0.651425  1
  Fe  Fe16  1  0.361516  0.698193  0.630462  1
  Fe  Fe17  1  0.260963  0.899092  0.693486  1
  Fe  Fe18  1  -0.038033  0.496704  0.672779  1
  Fe  Fe19  1  0.863012  0.695981  0.734774  1
  Fe  Fe20  1  0.562753  0.293867  0.715377  1
  Fe  Fe21  1  0.453842  0.516806  0.777500  1
  Fe  Fe22  1  0.162016  0.092704  0.758225  1
