data_[Ti4Tl8Sn4S20]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7179]
_cell_length_b [18.3994]
_cell_length_c [14.0436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TiTl2SnS5]
_chemical_formula_sum '[Ti4 Tl8 Sn4 S20]'
_cell_volume [960.6806]
_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  0.2203  0.0306  1.0
  Tl  Tl1  4  0.0000  0.1254  0.6707  1.0
  Tl  Tl2  4  0.0000  0.1363  0.3149  1.0
  Sn  Sn3  4  0.0000  0.4400  0.4300  1.0
  S  S4  4  0.0000  0.0482  0.0434  1.0
  S  S5  4  0.0000  0.2918  0.6395  1.0
  S  S6  4  0.0000  0.3081  0.4057  1.0
  S  S7  4  0.0000  0.3381  0.0035  1.0
  S  S8  4  0.0000  0.4965  0.7857  1.0
]