data_[Fe4Cu8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6040]
_cell_length_b [15.0380]
_cell_length_c [7.2037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(CuI3)2]
_chemical_formula_sum '[Fe4 Cu8 I24]'
_cell_volume [1442.5901]
_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  0.0000  0.2040  0.7500  1.0
  Cu  Cu1  8  0.2085  0.4265  0.8797  1.0
  I  I2  8  0.1027  0.1069  0.0553  1.0
  I  I3  8  0.1125  0.2964  0.6332  1.0
  I  I4  8  0.1716  0.4243  0.1957  1.0
]