data_[Ti2Cu2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [6.3208]
_cell_length_b [6.3243]
_cell_length_c [13.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [TiCuI4]
_chemical_formula_sum '[Ti2 Cu2 I8]'
_cell_volume [535.8878]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.5000  1
  Ti  Ti1  1  0.0000  0.5000  0.0000  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  Cu  Cu3  1  0.5000  0.0000  0.5000  1
  I  I4  4  0.2329  0.2462  0.1137  1
  I  I5  4  0.2540  0.2325  0.6139  1
]