data_[Ti3S1O8]
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 [P1]
_cell_length_a [5.2208]
_cell_length_b [5.3116]
_cell_length_c [6.3400]
_cell_angle_alpha [86.1856]
_cell_angle_beta [77.9983]
_cell_angle_gamma [68.4632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3SO8]
_chemical_formula_sum '[Ti3 S1 O8]'
_cell_volume [159.9550]
_cell_formula_units_Z [1]
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  1  0.1023  0.6062  0.3568  1.0
  Ti  Ti1  1  0.6569  0.2722  0.6502  1.0
  Ti  Ti2  1  0.8484  0.2202  0.1665  1.0
  S  S3  1  0.4476  0.8129  0.8697  1.0
  O  O4  1  0.0026  0.4771  0.1357  1.0
  O  O5  1  0.2174  0.8911  0.0836  1.0
  O  O6  1  0.3532  0.6253  0.7485  1.0
  O  O7  1  0.3847  0.0692  0.7337  1.0
  O  O8  1  0.4869  0.4080  0.3507  1.0
  O  O9  1  0.7489  0.1824  0.9154  1.0
  O  O10  1  0.8854  0.9836  0.4290  1.0
  O  O11  1  0.9142  0.4518  0.5601  1.0
]