data_[Cs8Ti4Se12]
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/m]
_cell_length_a [14.6225]
_cell_length_b [7.5511]
_cell_length_c [10.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2TiSe3]
_chemical_formula_sum '[Cs8 Ti4 Se12]'
_cell_volume [965.3510]
_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  0.0848  0.0000  0.3652  1
  Cs  Cs1  4  0.1899  0.5000  0.8167  1
  Ti  Ti2  4  0.1130  0.5000  0.1745  1
  Se  Se3  4  0.0000  0.2564  0.0000  1
  Se  Se4  4  0.1139  0.5000  0.3983  1
  Se  Se5  4  0.2083  0.0000  0.7739  1
]