data_[Fe2Bi8I6]
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 [I4/mmm]
_cell_length_a [6.1301]
_cell_length_b [6.1301]
_cell_length_c [15.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [FeBi4I3]
_chemical_formula_sum '[Fe2 Bi8 I6]'
_cell_volume [583.9736]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Bi  Bi1  4  0.0000  0.0000  0.1632  1
  Bi  Bi2  4  0.0000  0.5000  0.0000  1
  I  I3  4  0.0000  0.5000  0.2500  1
  I  I4  2  0.0000  0.0000  0.5000  1
]