data_[Ti8Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.3387]
_cell_length_b [17.8189]
_cell_length_c [20.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ti4Br9]
_chemical_formula_sum '[Ti8 Br18]'
_cell_volume [2616.7594]
_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
[
  Ti  Ti0  4  0.2500  0.2500  0.5152  1
  Ti  Ti1  2  0.0000  0.0000  0.4765  1
  Ti  Ti2  2  0.0000  0.5000  0.4946  1
  Br  Br3  8  0.2448  0.0964  0.5196  1
  Br  Br4  4  0.0000  0.2511  0.6080  1
  Br  Br5  4  0.0000  0.2520  0.4228  1
  Br  Br6  2  0.0000  0.0000  0.3576  1
]