data_[K2Ba2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0282]
_cell_length_b [6.1683]
_cell_length_c [12.6915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KBaTl2]
_chemical_formula_sum '[K2 Ba2 Tl4]'
_cell_volume [315.3493]
_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  0.0000  0.5000  0.7292  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5307  1.0
  Tl  Tl2  2  0.0000  0.0000  0.9674  1.0
  Tl  Tl3  2  0.0000  0.5000  0.2727  1.0
]