data_[Cs4Ti2Cu2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [Imm2]
_cell_length_a [8.5773]
_cell_length_b [9.9043]
_cell_length_c [9.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cs2TiCuI6]
_chemical_formula_sum '[Cs4 Ti2 Cu2 I12]'
_cell_volume [815.4644]
_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
[
  Cs  Cs0  4  0.0000  0.2583  0.5138  1.0
  Ti  Ti1  2  0.0000  0.5000  0.9971  1.0
  Cu  Cu2  2  0.0000  0.0000  0.8600  1.0
  I  I3  4  0.0000  0.2139  0.0247  1.0
  I  I4  4  0.2280  0.5000  0.2325  1.0
  I  I5  4  0.2319  0.5000  0.8027  1.0
]