data_[Rb4Ba2Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.9638]
_cell_length_b [9.6263]
_cell_length_c [6.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Rb2BaTiS4]
_chemical_formula_sum '[Rb4 Ba2 Ti2 S8]'
_cell_volume [570.7671]
_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
[
  Rb  Rb0  4  0.2142  0.3577  0.0594  1.0
  Ba  Ba1  2  0.0000  0.1018  0.5470  1.0
  Ti  Ti2  2  0.0000  0.8177  0.9851  1.0
  S  S3  4  0.2175  0.7049  0.0745  1.0
  S  S4  2  0.0000  0.0528  0.0529  1.0
  S  S5  2  0.0000  0.8037  0.6473  1.0
]