data_[Cs2Ti2Cu6Se8]
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 [5.8031]
_cell_length_b [7.8743]
_cell_length_c [10.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTiCu3Se4]
_chemical_formula_sum '[Cs2 Ti2 Cu6 Se8]'
_cell_volume [461.0984]
_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  0.1990  0.2500  0.3811  1.0
  Ti  Ti1  2  0.1486  0.2500  0.8001  1.0
  Cu  Cu2  4  0.2776  0.5066  0.0020  1.0
  Cu  Cu3  2  0.3457  0.7500  0.1912  1.0
  Se  Se4  4  0.3883  0.5021  0.7930  1.0
  Se  Se5  2  0.0242  0.2500  0.0072  1.0
  Se  Se6  2  0.1909  0.7500  0.3850  1.0
]