data_[Ti20H4C4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2437]
_cell_length_b [13.6948]
_cell_length_c [10.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti5HCS2]
_chemical_formula_sum '[Ti20 H4 C4 S8]'
_cell_volume [444.3399]
_cell_formula_units_Z [4]
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  4  0.0000  0.0305  0.0237  1.0
  Ti  Ti1  4  0.0000  0.3075  0.3773  1.0
  Ti  Ti2  4  0.0000  0.3092  0.6642  1.0
  Ti  Ti3  4  0.0000  0.3403  0.0136  1.0
  Ti  Ti4  4  0.0000  0.4985  0.2642  1.0
  H  H5  4  0.0000  0.4405  0.4290  1.0
  C  C6  4  0.0000  0.1862  0.0204  1.0
  S  S7  4  0.0000  0.1222  0.3378  1.0
  S  S8  4  0.0000  0.1270  0.6937  1.0
]