data_[K12Tl4S12]
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 [8.8109]
_cell_length_b [13.5507]
_cell_length_c [7.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3TlS3]
_chemical_formula_sum '[K12 Tl4 S12]'
_cell_volume [911.7317]
_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  0.1770  0.5000  1.0
  K  K1  4  0.0000  0.2367  0.0000  1.0
  K  K2  4  0.1103  0.5000  0.3576  1.0
  Tl  Tl3  4  0.1918  0.0000  0.1420  1.0
  S  S4  8  0.1869  0.3462  0.7233  1.0
  S  S5  4  0.0993  0.0000  0.8035  1.0
]