data_[Ti2Tl4I8Cl4]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6722]
_cell_length_b [8.1105]
_cell_length_c [6.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl2(I2Cl)2]
_chemical_formula_sum '[Ti2 Tl4 I8 Cl4]'
_cell_volume [675.1974]
_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  2  0.0000  0.0000  0.5000  1
  Tl  Tl1  4  0.1543  0.5000  0.3417  1
  I  I2  8  0.1119  0.2440  0.7446  1
  Cl  Cl3  4  0.1298  0.0000  0.2946  1
]