data_[Ba12Rh4Br2Cl6]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4037]
_cell_length_b [4.5256]
_cell_length_c [9.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Rh2BrCl3]
_chemical_formula_sum '[Ba12 Rh4 Br2 Cl6]'
_cell_volume [868.5045]
_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  0.0179  0.0000  0.2675  1.0
  Ba  Ba1  4  0.1747  0.5000  0.5674  1.0
  Ba  Ba2  4  0.1762  0.5000  0.1209  1.0
  Rh  Rh3  4  0.1639  0.0000  0.3313  1.0
  Br  Br4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1559  0.0000  0.8387  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]