data_[Na18Ti6Br36]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1146]
_cell_length_b [12.1146]
_cell_length_c [14.4741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3TiBr6]
_chemical_formula_sum '[Na18 Ti6 Br36]'
_cell_volume [1839.6720]
_cell_formula_units_Z [6]
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  18  0.0548  0.2718  0.6984  1.0
  Ti  Ti1  3  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  3  0.0000  0.0000  0.5000  1.0
  Br  Br3  18  0.0200  0.1878  0.8986  1.0
  Br  Br4  18  0.0339  0.1887  0.3946  1.0
]