data_[K2Ce2Tl4Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9130]
_cell_length_b [8.6808]
_cell_length_c [13.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCe(TlBr3)2]
_chemical_formula_sum '[K2 Ce2 Tl4 Br12]'
_cell_volume [789.2786]
_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  0.2974  0.5743  0.7726  1.0
  Br  Br3  4  0.0985  0.5673  0.2361  1.0
  Br  Br4  4  0.2508  0.2220  0.0844  1.0
  Br  Br5  4  0.3523  0.6717  0.0444  1.0
]