data_[K2Ce2Tl4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6182]
_cell_length_b [8.2205]
_cell_length_c [13.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCe(TlCl3)2]
_chemical_formula_sum '[K2 Ce2 Tl4 Cl12]'
_cell_volume [689.2420]
_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  0.0000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2891  0.0646  0.2674  1.0
  Cl  Cl3  4  0.1052  0.0637  0.7341  1.0
  Cl  Cl4  4  0.2511  0.7239  0.5799  1.0
  Cl  Cl5  4  0.3460  0.1735  0.5439  1.0
]