data_[Cs2Ti2Cu2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8211]
_cell_length_b [3.6827]
_cell_length_c [9.6457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTiCuS3]
_chemical_formula_sum '[Cs2 Ti2 Cu2 S6]'
_cell_volume [279.3513]
_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  0.2416  0.7500  0.2619  1.0
  Ti  Ti1  2  0.3136  0.2500  0.8402  1.0
  Cu  Cu2  2  0.0834  0.7500  0.6070  1.0
  S  S3  2  0.1345  0.7500  0.8593  1.0
  S  S4  2  0.2197  0.2500  0.5659  1.0
  S  S5  2  0.4832  0.2500  0.1317  1.0
]