data_[Ti4Tl4Cl16]
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/c]
_cell_length_a [15.3451]
_cell_length_b [6.2456]
_cell_length_c [6.8526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiTlCl4]
_chemical_formula_sum '[Ti4 Tl4 Cl16]'
_cell_volume [634.0342]
_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  0.2500  0.2500  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1915  0.2500  1.0
  Cl  Cl2  8  0.1029  0.3891  0.9462  1.0
  Cl  Cl3  8  0.1992  0.0614  0.6673  1.0
]