data_[Rb8Ba4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.1423]
_cell_length_b [10.1423]
_cell_length_c [10.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb2BaBr4]
_chemical_formula_sum '[Rb8 Ba4 Br16]'
_cell_volume [1061.6633]
_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
[
  Rb  Rb0  8  0.1137  0.2500  0.6250  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Br  Br2  16  0.0670  0.1822  0.2913  1.0
]