data_[Cs12Ti8Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6187]
_cell_length_b [11.8279]
_cell_length_c [8.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(TiTe2)2]
_chemical_formula_sum '[Cs12 Ti8 Te16]'
_cell_volume [1593.9238]
_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
[
  Cs  Cs0  8  0.1252  0.1350  0.0555  1.0
  Cs  Cs1  4  0.0000  0.4085  0.7500  1.0
  Ti  Ti2  8  0.2196  0.3666  0.4493  1.0
  Te  Te3  8  0.1227  0.1942  0.5197  1.0
  Te  Te4  8  0.1859  0.4493  0.1327  1.0
]