data_[Ti4H4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8066]
_cell_length_b [17.2879]
_cell_length_c [6.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiHCl4]
_chemical_formula_sum '[Ti4 H4 Cl16]'
_cell_volume [612.5419]
_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  0.0439  0.7500  1
  H  H1  4  0.0000  0.3581  0.2500  1
  Cl  Cl2  8  0.2343  0.9475  0.5999  1
  Cl  Cl3  8  0.2473  0.3530  0.3750  1
]