data_[K2Ba4Li2Br12]
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
  Li  0.9800  1.4500  0.9000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5850]
_cell_length_b [8.2118]
_cell_length_c [13.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KBa2LiBr6]
_chemical_formula_sum '[K2 Ba4 Li2 Br12]'
_cell_volume [703.8134]
_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
  Ba  Ba1  4  0.1944  0.6003  0.7344  1.0
  Li  Li2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.0961  0.6984  0.4336  1.0
  Br  Br4  4  0.2162  0.1696  0.4230  1.0
  Br  Br5  4  0.3732  0.5421  0.2277  1.0
]