data_[Ba12Pd2Au4Br6]
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
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6181]
_cell_length_b [4.6514]
_cell_length_c [10.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6PdAu2Br3]
_chemical_formula_sum '[Ba12 Pd2 Au4 Br6]'
_cell_volume [950.0966]
_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  0.0055  0.0000  0.2266  1
  Ba  Ba1  4  0.1568  0.5000  0.0969  1
  Ba  Ba2  4  0.1719  0.5000  0.5695  1
  Pd  Pd3  2  0.0000  0.5000  0.0000  1
  Au  Au4  4  0.1673  0.0000  0.3351  1
  Br  Br5  4  0.1664  0.0000  0.8350  1
  Br  Br6  2  0.0000  0.5000  0.5000  1
]