data_[Rb4Ba4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3639]
_cell_length_b [5.2404]
_cell_length_c [20.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbBaI3]
_chemical_formula_sum '[Rb4 Ba4 I12]'
_cell_volume [986.5437]
_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  4  0.1198  0.7500  0.7063  1.0
  Ba  Ba1  4  0.2384  0.2500  0.9566  1.0
  I  I2  4  0.0106  0.7500  0.9062  1.0
  I  I3  4  0.1297  0.2500  0.5576  1.0
  I  I4  4  0.1711  0.7500  0.2892  1.0
]