data_[Na4Ti2Br12]
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 [P4_2/mnm]
_cell_length_a [6.7345]
_cell_length_b [6.7345]
_cell_length_c [12.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na2TiBr6]
_chemical_formula_sum '[Na4 Ti2 Br12]'
_cell_volume [569.3090]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.1658  1
  Ti  Ti1  2  0.0000  0.0000  0.5000  1
  Br  Br2  8  0.1856  0.8144  0.3561  1
  Br  Br3  4  0.2326  0.7674  0.0000  1
]