data_[Ti2S2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [5.5552]
_cell_length_b [3.2297]
_cell_length_c [6.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiSO]
_chemical_formula_sum '[Ti2 S2 O2]'
_cell_volume [114.7400]
_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
[
  Ti  Ti0  2  0.2638  0.7500  0.4858  1.0
  S  S1  2  0.1322  0.2500  0.7314  1.0
  O  O2  2  0.3733  0.2500  0.3650  1.0
]