data_[K4Tl8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.0790]
_cell_length_b [4.7638]
_cell_length_c [7.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTl2S3]
_chemical_formula_sum '[K4 Tl8 S12]'
_cell_volume [828.2398]
_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  0.1376  0.5000  0.8132  1
  Tl  Tl1  4  0.0481  0.0000  0.2198  1
  Tl  Tl2  4  0.1986  0.5000  0.3612  1
  S  S3  4  0.0688  0.0000  0.9137  1
  S  S4  4  0.0859  0.5000  0.3839  1
  S  S5  4  0.2325  0.0000  0.2759  1
]