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 [P2_1/c]
_cell_length_a [7.0227]
_cell_length_b [7.4402]
_cell_length_c [12.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2TiBr6]
_chemical_formula_sum '[Na4 Ti2 Br12]'
_cell_volume [539.1366]
_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  0.1917  0.5955  0.2325  1
  Ti  Ti1  2  0.5000  0.0000  0.5000  1
  Br  Br2  4  0.1522  0.6826  0.9424  1
  Br  Br3  4  0.2701  0.2130  0.9355  1
  Br  Br4  4  0.4034  0.5373  0.7699  1
]