data_[Cs4Ti4Te8]
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 [Pnnm]
_cell_length_a [8.1113]
_cell_length_b [13.5805]
_cell_length_c [6.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CsTiTe2]
_chemical_formula_sum '[Cs4 Ti4 Te8]'
_cell_volume [714.4817]
_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  4  0.0428  0.8171  0.5000  1.0
  Ti  Ti1  4  0.0000  0.5000  0.2523  1.0
  Te  Te2  4  0.0521  0.6542  0.0000  1.0
  Te  Te3  4  0.2438  0.9643  0.0000  1.0
]