data_[Ti8W16C12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7243]
_cell_length_b [5.6281]
_cell_length_c [11.8197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2W4(CS)3]
_chemical_formula_sum '[Ti8 W16 C12 S12]'
_cell_volume [623.3641]
_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  8  0.0475  0.4170  0.3976  1
  W  W1  8  0.1109  0.0906  0.5879  1
  W  W2  8  0.2248  0.0781  0.9127  1
  C  C3  8  0.0839  0.2511  0.0000  1
  C  C4  4  0.2500  0.2500  0.5000  1
  S  S5  8  0.1704  0.4129  0.7492  1
  S  S6  4  0.0000  0.0751  0.2500  1
]