data_[Rb1Ba1I3]
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 [P1]
_cell_length_a [6.7992]
_cell_length_b [6.8150]
_cell_length_c [6.8337]
_cell_angle_alpha [92.1017]
_cell_angle_beta [91.8774]
_cell_angle_gamma [91.5183]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbBaI3]
_chemical_formula_sum '[Rb1 Ba1 I3]'
_cell_volume [316.1420]
_cell_formula_units_Z [1]
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  1  0.1617  0.9577  0.9511  1.0
  Ba  Ba1  1  0.4688  0.5038  0.5022  1.0
  I  I2  1  0.4193  0.0036  0.4660  1.0
  I  I3  1  0.4253  0.4712  0.0021  1.0
  I  I4  1  0.9650  0.5637  0.5685  1.0
]