data_[K2Tl6S6]
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 [P6_3/m]
_cell_length_a [9.7111]
_cell_length_b [9.7111]
_cell_length_c [5.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K(TlS)3]
_chemical_formula_sum '[K2 Tl6 S6]'
_cell_volume [414.1036]
_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  0.3333  0.6667  0.2500  1
  Tl  Tl1  6  0.1384  0.8445  0.7500  1
  S  S2  6  0.0256  0.5086  0.7500  1
]