data_[Cs4Ti4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9553]
_cell_length_b [13.0983]
_cell_length_c [6.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTiSe2]
_chemical_formula_sum '[Cs4 Ti4 Se8]'
_cell_volume [594.5309]
_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  0.0000  0.3525  0.7500  1.0
  Ti  Ti1  4  0.0000  0.0026  0.2500  1.0
  Se  Se2  8  0.1901  0.1019  0.5989  1.0
]