data_[Fe12Bi4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.2670]
_cell_length_b [10.2175]
_cell_length_c [14.4945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Fe3BiI9]
_chemical_formula_sum '[Fe12 Bi4 I36]'
_cell_volume [2333.6054]
_cell_formula_units_Z [4]
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  Fe0  4  0.0181  0.4253  0.2841  1
  Fe  Fe1  4  0.1071  0.8828  0.6672  1
  Fe  Fe2  4  0.3898  0.4254  0.8288  1
  Bi  Bi3  4  0.2482  0.2277  0.9950  1
  I  I4  4  0.0036  0.2598  0.4110  1
  I  I5  4  0.0954  0.3872  0.9403  1
  I  I6  4  0.0988  0.0680  0.7820  1
  I  I7  4  0.1388  0.3370  0.2805  1
  I  I8  4  0.2325  0.0690  0.1655  1
  I  I9  4  0.2572  0.3278  0.7939  1
  I  I10  4  0.3500  0.4900  0.1309  1
  I  I11  4  0.3921  0.0094  0.0740  1
  I  I12  4  0.4507  0.3684  0.4689  1
]