data_[Cs2Ti2Cu2Se6]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1965]
_cell_length_b [3.8390]
_cell_length_c [10.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTiCuSe3]
_chemical_formula_sum '[Cs2 Ti2 Cu2 Se6]'
_cell_volume [318.0808]
_cell_formula_units_Z [2]
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  2  0.0186  0.7500  0.2619  1.0
  Ti  Ti1  2  0.4725  0.7500  0.1638  1.0
  Cu  Cu2  2  0.4787  0.2500  0.3968  1.0
  Se  Se3  2  0.2703  0.2500  0.1425  1.0
  Se  Se4  2  0.3375  0.2500  0.5624  1.0
  Se  Se5  2  0.3499  0.7500  0.8695  1.0
]