data_[K4Ti4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [7.4115]
_cell_length_b [14.8311]
_cell_length_c [6.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTiTlS3]
_chemical_formula_sum '[K4 Ti4 Tl4 S12]'
_cell_volume [695.5637]
_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
[
  K  K0  4  0.0000  0.2251  0.7500  1
  Ti  Ti1  4  0.0000  0.0473  0.2500  1
  Tl  Tl2  4  0.0000  0.4101  0.2500  1
  S  S3  8  0.2095  0.0372  0.0012  1
  S  S4  4  0.0000  0.1992  0.2500  1
]