data_[Li6Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.4925]
_cell_length_b [4.0198]
_cell_length_c [12.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Li3TiSe3]
_chemical_formula_sum '[Li6 Ti2 Se6]'
_cell_volume [966.5077]
_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
[
  Li  Li0  4  0.1152  0.0000  0.5568  1
  Li  Li1  2  0.0000  0.0000  0.3434  1
  Ti  Ti2  2  0.0000  0.0000  0.0531  1
  Se  Se3  4  0.1019  0.0000  0.9414  1
  Se  Se4  2  0.0000  0.0000  0.6771  1
]