data_[Cs6Ti2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.7341]
_cell_length_b [13.9806]
_cell_length_c [7.5218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cs3TiS4]
_chemical_formula_sum '[Cs6 Ti2 S8]'
_cell_volume [602.9949]
_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  4  0.0000  0.2849  0.3624  1.0
  Cs  Cs1  2  0.0000  0.0000  0.1296  1.0
  Ti  Ti2  2  0.0000  0.5000  0.9775  1.0
  S  S3  4  0.0000  0.3646  0.8102  1.0
  S  S4  4  0.2260  0.0000  0.6983  1.0
]