data_[K12Tl8Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1105]
_cell_length_b [11.5167]
_cell_length_c [8.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3(TlSe2)2]
_chemical_formula_sum '[K12 Tl8 Se16]'
_cell_volume [1305.1325]
_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  8  0.1239  0.1289  0.5759  1.0
  K  K1  4  0.0000  0.3867  0.2500  1.0
  Tl  Tl2  8  0.1984  0.3776  0.9043  1.0
  Se  Se3  8  0.1110  0.1728  0.0156  1.0
  Se  Se4  8  0.1552  0.4202  0.5710  1.0
]