data_[Ti4Cu8Cl24]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5436]
_cell_length_b [10.9790]
_cell_length_c [6.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(CuCl3)2]
_chemical_formula_sum '[Ti4 Cu8 Cl24]'
_cell_volume [935.9064]
_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  0.0000  0.0960  0.7500  1.0
  Cu  Cu1  8  0.1076  0.4255  0.7952  1.0
  Cl  Cl2  8  0.0978  0.0677  0.0912  1.0
  Cl  Cl3  8  0.1093  0.2360  0.6526  1.0
  Cl  Cl4  8  0.1251  0.3996  0.1427  1.0
]