data_[Ti10C2S10]
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 [10.8999]
_cell_length_b [4.8026]
_cell_length_c [6.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5CS5]
_chemical_formula_sum '[Ti10 C2 S10]'
_cell_volume [343.0754]
_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  0.1367  0.0000  0.2863  1.0
  Ti  Ti1  4  0.1425  0.0000  0.8539  1.0
  Ti  Ti2  2  0.0000  0.5000  0.0000  1.0
  C  C3  2  0.0000  0.0000  0.0000  1.0
  S  S4  4  0.1692  0.5000  0.8283  1.0
  S  S5  4  0.1759  0.5000  0.3306  1.0
  S  S6  2  0.0000  0.0000  0.5000  1.0
]