data_[Ti1Zn1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.2589]
_cell_length_b [6.2589]
_cell_length_c [17.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TiZnCl6]
_chemical_formula_sum '[Ti1 Zn1 Cl6]'
_cell_volume [602.5704]
_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  0.3333  0.6667  0.5000  1
  Zn  Zn1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.0409  0.3474  0.5777  1
]