data_[Na4Ti4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [6.9780]
_cell_length_b [13.5992]
_cell_length_c [6.5034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTiTlS3]
_chemical_formula_sum '[Na4 Ti4 Tl4 S12]'
_cell_volume [602.8986]
_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
[
  Na  Na0  4  0.0000  0.4181  0.2500  1.0
  Ti  Ti1  4  0.0000  0.0505  0.2500  1.0
  Tl  Tl2  4  0.0000  0.2388  0.7500  1.0
  S  S3  8  0.2222  0.9589  0.4986  1.0
  S  S4  4  0.0000  0.2156  0.2500  1.0
]