data_[Na8Ti12Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6517]
_cell_length_b [16.1515]
_cell_length_c [9.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2(TiCl3)3]
_chemical_formula_sum '[Na8 Ti12 Cl36]'
_cell_volume [1349.0380]
_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
[
  Na  Na0  8  0.1096  0.3352  0.8481  1
  Ti  Ti1  8  0.1413  0.0927  0.6489  1
  Ti  Ti2  4  0.1572  0.0000  0.3633  1
  Cl  Cl3  8  0.0001  0.1030  0.8083  1
  Cl  Cl4  8  0.1847  0.3935  0.4759  1
  Cl  Cl5  8  0.1923  0.2960  0.1647  1
  Cl  Cl6  4  0.0000  0.2073  0.5000  1
  Cl  Cl7  4  0.1849  0.5000  0.7859  1
  Cl  Cl8  4  0.1856  0.5000  0.1689  1
]