data_[Ti6S12]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0616]
_cell_length_b [10.1232]
_cell_length_c [18.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [107.5751]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti6 S12]'
_cell_volume [1792.1307]
_cell_formula_units_Z [6]
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  0.1443  0.6907  0.5351  1
  Ti  Ti1  1  0.3295  0.5489  0.4617  1
  Ti  Ti2  1  0.4548  0.8692  0.4990  1
  Ti  Ti3  1  0.5653  0.3091  0.4620  1
  Ti  Ti4  1  0.7135  0.1265  0.5346  1
  Ti  Ti5  1  0.8875  0.4354  0.5020  1
  S  S6  1  0.1006  0.5442  0.4342  1
  S  S7  1  0.2426  0.9175  0.5088  1
  S  S8  1  0.3441  0.6437  0.5760  1
  S  S9  1  0.3450  0.3288  0.4564  1
  S  S10  1  0.4811  0.7261  0.4040  1
  S  S11  1  0.5598  0.0817  0.4339  1
  S  S12  1  0.6230  0.9203  0.5897  1
  S  S13  1  0.6581  0.3220  0.5763  1
  S  S14  1  0.7406  0.4681  0.4079  1
  S  S15  1  0.9154  0.2072  0.4594  1
  S  S16  1  0.9376  0.6068  0.5913  1
  S  S17  1  0.9573  0.2537  0.5678  1
]