data_[Cs8Ba4In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [4.9955]
_cell_length_b [20.9026]
_cell_length_c [16.0593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2BaInBr5]
_chemical_formula_sum '[Cs8 Ba4 In4 Br20]'
_cell_volume [1676.8956]
_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
[
  Cs  Cs0  4  0.0000  0.0881  0.6628  1
  Cs  Cs1  4  0.0000  0.1319  0.2987  1
  Ba  Ba2  4  0.0000  0.2226  0.0235  1
  In  In3  4  0.0000  0.4623  0.4540  1
  Br  Br4  4  0.0000  0.0740  0.0708  1
  Br  Br5  4  0.0000  0.2646  0.6576  1
  Br  Br6  4  0.0000  0.3035  0.3967  1
  Br  Br7  4  0.0000  0.3746  0.9901  1
  Br  Br8  4  0.0000  0.4957  0.7698  1
]