data_[K2Th4Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Th  1.3000  1.8000  1.0800
  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 [19.4467]
_cell_length_b [4.2548]
_cell_length_c [8.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTh2(TlS2)3]
_chemical_formula_sum '[K2 Th4 Tl6 S12]'
_cell_volume [718.6329]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Th  Th1  4  0.1669  0.0000  0.3278  1
  Tl  Tl2  4  0.1566  0.0000  0.8280  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  4  0.0280  0.0000  0.2637  1
  S  S5  4  0.1780  0.5000  0.1298  1
  S  S6  4  0.1790  0.5000  0.5487  1
]