data_[Ti4Tl8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7397]
_cell_length_b [8.4401]
_cell_length_c [6.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiTl2S3]
_chemical_formula_sum '[Ti4 Tl8 S12]'
_cell_volume [652.3036]
_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  0.0777  0.7500  1.0
  Tl  Tl1  8  0.1541  0.3433  0.1920  1.0
  S  S2  8  0.1393  0.0137  0.5073  1.0
  S  S3  4  0.0000  0.3412  0.7500  1.0
]