data_[Ti1Tl1H2Cl8]
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
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7283]
_cell_length_b [7.0149]
_cell_length_c [7.7027]
_cell_angle_alpha [87.5247]
_cell_angle_beta [87.8283]
_cell_angle_gamma [86.4937]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiTl(HCl4)2]
_chemical_formula_sum '[Ti1 Tl1 H2 Cl8]'
_cell_volume [362.3119]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  H  H2  2  0.2483  0.3002  0.7055  1.0
  Cl  Cl3  2  0.1940  0.8308  0.7849  1.0
  Cl  Cl4  2  0.2066  0.2558  0.9637  1.0
  Cl  Cl5  2  0.2142  0.8564  0.2144  1.0
  Cl  Cl6  2  0.2697  0.3213  0.5324  1.0
]