data_[Ti8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.2387]
_cell_length_b [6.2387]
_cell_length_c [12.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Ti2Se3]
_chemical_formula_sum '[Ti8 Se12]'
_cell_volume [407.5278]
_cell_formula_units_Z [4]
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  0.3333  0.6667  0.5053  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  2  0.3333  0.6667  0.7500  1.0
  Se  Se3  12  0.0069  0.3333  0.1287  1.0
]