data_[Na2Ti4Br16]
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 [C2/m]
_cell_length_a [13.3838]
_cell_length_b [10.3881]
_cell_length_c [6.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na(TiBr4)2]
_chemical_formula_sum '[Na2 Ti4 Br16]'
_cell_volume [952.3080]
_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  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  4  0.1993  0.0000  0.6545  1.0
  Br  Br2  8  0.1139  0.1835  0.7654  1.0
  Br  Br3  4  0.1320  0.5000  0.2067  1.0
  Br  Br4  4  0.1874  0.0000  0.3070  1.0
]