data_[K1Tl6Se4]
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 [P-6m2]
_cell_length_a [9.4513]
_cell_length_b [9.4513]
_cell_length_c [4.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [K(Tl3Se2)2]
_chemical_formula_sum '[K1 Tl6 Se4]'
_cell_volume [357.5453]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  3  0.1968  0.8032  0.5000  1.0
  Tl  Tl2  3  0.5432  0.0864  0.0000  1.0
  Se  Se3  3  0.3317  0.1658  0.5000  1.0
  Se  Se4  1  0.3333  0.6667  0.0000  1.0
]