data_[Ba12Pd2Rh4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Rh  2.2800  1.3500  0.7450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9541]
_cell_length_b [13.7779]
_cell_length_c [8.6189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6PdRh2Br3]
_chemical_formula_sum '[Ba12 Pd2 Rh4 Br6]'
_cell_volume [898.7725]
_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  8  0.2432  0.1727  0.2117  1.0
  Ba  Ba1  4  0.2252  0.5000  0.2119  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0000  1.0
  Rh  Rh3  4  0.0000  0.3333  0.0000  1.0
  Br  Br4  4  0.0000  0.1658  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]