data_[Ti8C2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8559]
_cell_length_b [3.3059]
_cell_length_c [6.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4CS5]
_chemical_formula_sum '[Ti8 C2 S10]'
_cell_volume [327.4176]
_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  4  0.0010  0.0000  0.7755  1.0
  Ti  Ti1  4  0.1473  0.5000  0.0722  1.0
  C  C2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.1622  0.0000  0.3282  1.0
  S  S4  4  0.1689  0.0000  0.8264  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]