data_[Ti8P16S48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.1637]
_cell_length_b [11.5061]
_cell_length_c [21.2808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ti(PS3)2]
_chemical_formula_sum '[Ti8 P16 S48]'
_cell_volume [1998.9632]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.6015  1.0
  P  P1  16  0.1066  0.4368  0.9370  1.0
  S  S2  16  0.0175  0.2880  0.1159  1.0
  S  S3  16  0.0205  0.2724  0.9257  1.0
  S  S4  16  0.0386  0.2256  0.7720  1.0
]