data_[Ti6Br6]
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 [Amm2]
_cell_length_a [3.4139]
_cell_length_b [11.8086]
_cell_length_c [6.3373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiBr]
_chemical_formula_sum '[Ti6 Br6]'
_cell_volume [255.4754]
_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
[
  Ti  Ti0  4  0.5000  0.1789  0.5720  1
  Ti  Ti1  2  0.0000  0.0000  0.5283  1
  Br  Br2  4  0.0000  0.1680  0.2482  1
  Br  Br3  2  0.5000  0.0000  0.8333  1
]