data_[Fe4Cu4I12]
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/m]
_cell_length_a [14.4465]
_cell_length_b [4.2834]
_cell_length_c [12.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeCuI3]
_chemical_formula_sum '[Fe4 Cu4 I12]'
_cell_volume [774.7429]
_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  0.0807  0.0000  0.2819  1.0
  Cu  Cu1  4  0.1899  0.5000  0.8038  1.0
  I  I2  4  0.1058  0.0000  0.7362  1.0
  I  I3  4  0.1299  0.5000  0.3975  1.0
  I  I4  4  0.1471  0.0000  0.1002  1.0
]