data_[Ti4Fe12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.2994]
_cell_length_b [10.0289]
_cell_length_c [14.0390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti(FeI3)3]
_chemical_formula_sum '[Ti4 Fe12 I36]'
_cell_volume [2133.0104]
_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
[
  Ti  Ti0  4  0.2537  0.2755  0.5091  1
  Fe  Fe1  4  0.1199  0.0696  0.6780  1
  Fe  Fe2  4  0.3865  0.3830  0.3290  1
  Fe  Fe3  4  0.4849  0.0567  0.2253  1
  I  I4  4  0.0057  0.2629  0.6077  1
  I  I5  4  0.0533  0.1258  0.0202  1
  I  I6  4  0.1124  0.4544  0.4368  1
  I  I7  4  0.1518  0.0552  0.3676  1
  I  I8  4  0.2508  0.1859  0.6991  1
  I  I9  4  0.2527  0.4106  0.3301  1
  I  I10  4  0.3588  0.1505  0.2264  1
  I  I11  4  0.3847  0.4525  0.6848  1
  I  I12  4  0.4025  0.1318  0.5638  1
]