data_[K8Ba4In4Br20]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7649]
_cell_length_b [19.4918]
_cell_length_c [17.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2BaInBr5]
_chemical_formula_sum '[K8 Ba4 In4 Br20]'
_cell_volume [1582.1315]
_cell_formula_units_Z [4]
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  4  0.0000  0.0529  0.6703  1.0
  K  K1  4  0.0000  0.1497  0.2521  1.0
  Ba  Ba2  4  0.0000  0.2572  0.0246  1.0
  In  In3  4  0.0000  0.4494  0.4437  1.0
  Br  Br4  4  0.0000  0.0952  0.0616  1.0
  Br  Br5  4  0.0000  0.2371  0.6588  1.0
  Br  Br6  4  0.0000  0.2607  0.3991  1.0
  Br  Br7  4  0.0000  0.4193  0.0399  1.0
  Br  Br8  4  0.0000  0.4684  0.7738  1.0
]