data_[Ti3H1Cl7]
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 [P3m1]
_cell_length_a [6.7196]
_cell_length_b [6.7196]
_cell_length_c [6.4561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3HCl7]
_chemical_formula_sum '[Ti3 H1 Cl7]'
_cell_volume [252.4569]
_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  3  0.1454  0.8546  0.7709  1.0
  H  H1  1  0.0000  0.0000  0.6155  1.0
  Cl  Cl2  3  0.0012  0.5006  0.5633  1.0
  Cl  Cl3  3  0.3313  0.1657  0.0055  1.0
  Cl  Cl4  1  0.3333  0.6667  0.9803  1.0
]