data_[Li8Ti2Se8]
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 [I-42m]
_cell_length_a [6.1496]
_cell_length_b [6.1496]
_cell_length_c [11.4137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li4TiSe4]
_chemical_formula_sum '[Li8 Ti2 Se8]'
_cell_volume [431.6358]
_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  0.0000  0.0000  0.2232  1.0
  Li  Li1  4  0.0000  0.5000  0.0000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2237  0.2237  0.3780  1.0
]