data_[Li8Ti4Se12]
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 [Aem2]
_cell_length_a [19.0112]
_cell_length_b [13.4974]
_cell_length_c [6.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Li2TiSe3]
_chemical_formula_sum '[Li8 Ti4 Se12]'
_cell_volume [1578.8603]
_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  8  0.4337  0.0701  0.6676  1
  Ti  Ti1  4  0.4835  0.2500  0.0124  1
  Se  Se2  8  0.4366  0.1184  0.2430  1
  Se  Se3  4  0.3945  0.2500  0.7160  1
]