data_[Li12Tm9Ti3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tm  1.2500  1.7500  1.0950
  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 [7.8886]
_cell_length_b [7.8886]
_cell_length_c [19.4026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Tm3TiSe8]
_chemical_formula_sum '[Li12 Tm9 Ti3 Se24]'
_cell_volume [1045.6497]
_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  1.0
  Li  Li1  3  -0.0000  -0.0000  0.5000  1.0
  Tm  Tm2  9  0.0000  0.5000  0.0000  1.0
  Ti  Ti3  3  0.0000  0.0000  0.0000  1.0
  Se  Se4  18  0.0150  0.5075  0.7484  1.0
  Se  Se5  6  0.0000  0.0000  0.2487  1.0
]