data_[K2Ac2Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ac  1.1000  1.9500  1.2600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.5017]
_cell_length_b [7.5487]
_cell_length_c [12.2698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KAcTl6]
_chemical_formula_sum '[K2 Ac2 Tl12]'
_cell_volume [509.5737]
_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  0.5000  0.0000  0.4009  1
  Ac  Ac1  2  0.0000  0.0000  0.0977  1
  Tl  Tl2  4  0.0000  0.2255  0.8373  1
  Tl  Tl3  4  0.5000  0.2199  0.6629  1
  Tl  Tl4  2  0.0000  0.0000  0.5844  1
  Tl  Tl5  2  0.5000  0.0000  0.9163  1
]