data_[Ti3Br8]
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 [P3m1]
_cell_length_a [7.2184]
_cell_length_b [7.2184]
_cell_length_c [18.5041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3Br8]
_chemical_formula_sum '[Ti3 Br8]'
_cell_volume [834.9770]
_cell_formula_units_Z [1]
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  3  0.1891  0.3783  0.4988  1
  Br  Br1  3  0.0041  0.5020  0.5865  1
  Br  Br2  3  0.3315  0.1657  0.4235  1
  Br  Br3  1  0.0000  0.0000  0.5765  1
  Br  Br4  1  0.3333  0.6667  0.3971  1
]