data_[Li4Ti16Se32]
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 [F-43m]
_cell_length_a [10.5326]
_cell_length_b [10.5326]
_cell_length_c [10.5326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li(TiSe2)4]
_chemical_formula_sum '[Li4 Ti16 Se32]'
_cell_volume [1168.4331]
_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
[
  Li  Li0  4  0.2500  0.2500  0.2500  1.0
  Ti  Ti1  16  0.1294  0.1294  0.6294  1.0
  Se  Se2  16  0.1176  0.1176  0.3824  1.0
  Se  Se3  16  0.1271  0.1271  0.8729  1.0
]