data_[Li9Sc9Ti3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6257]
_cell_length_b [7.6257]
_cell_length_c [19.3707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Sc3TiSe8]
_chemical_formula_sum '[Li9 Sc9 Ti3 Se24]'
_cell_volume [975.5108]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1
  Sc  Sc1  9  0.0000  0.5000  0.0000  1
  Ti  Ti2  3  -0.0000  -0.0000  0.0000  1
  Se  Se3  18  0.0118  0.5059  0.7451  1
  Se  Se4  6  0.0000  0.0000  0.2518  1
]