data_[Ba2Ti2S4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4793]
_cell_length_b [3.7429]
_cell_length_c [7.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTiS2O]
_chemical_formula_sum '[Ba2 Ti2 S4 O2]'
_cell_volume [215.2653]
_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
[
  Ba  Ba0  2  0.3212  0.7500  0.6936  1.0
  Ti  Ti1  2  0.1937  0.7500  0.1885  1.0
  S  S2  2  0.1179  0.2500  0.3642  1.0
  S  S3  2  0.1937  0.2500  0.9752  1.0
  O  O4  2  0.4300  0.7500  0.2910  1.0
]