data_[Ti4Tl2Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5543]
_cell_length_b [7.5364]
_cell_length_c [8.0803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2TlCl8]
_chemical_formula_sum '[Ti4 Tl2 Cl16]'
_cell_volume [792.0328]
_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  4  0.2006  0.0000  0.6867  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.1282  0.2327  0.7777  1.0
  Cl  Cl3  4  0.1306  0.5000  0.1950  1.0
  Cl  Cl4  4  0.1651  0.0000  0.3987  1.0
]