data_[Ba12Rh4I6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Rh  2.2800  1.3500  0.7450
  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 [21.7062]
_cell_length_b [4.6588]
_cell_length_c [10.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Rh2I3Br]
_chemical_formula_sum '[Ba12 Rh4 I6 Br2]'
_cell_volume [990.6807]
_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
[
  Ba  Ba0  4  0.0253  0.0000  0.2570  1.0
  Ba  Ba1  4  0.1716  0.5000  0.1345  1.0
  Ba  Ba2  4  0.1792  0.5000  0.5558  1.0
  Rh  Rh3  4  0.1649  0.0000  0.3324  1.0
  I  I4  4  0.1559  0.0000  0.8371  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]