data_[Rb4I2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0951]
_cell_length_b [7.6072]
_cell_length_c [7.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2IBr6]
_chemical_formula_sum '[Rb4 I2 Br12]'
_cell_volume [727.0496]
_cell_formula_units_Z [2]
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  0.2295  0.5000  0.2205  1.0
  I  I1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0455  0.2506  0.7910  1.0
  Br  Br3  4  0.2438  0.0000  0.2879  1.0
]