data_[Ba18Pd3Pt6Br3]
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
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0346]
_cell_length_b [8.0346]
_cell_length_c [22.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6PdPt2Br]
_chemical_formula_sum '[Ba18 Pd3 Pt6 Br3]'
_cell_volume [1279.7780]
_cell_formula_units_Z [3]
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  9  0.0138  0.3352  0.5876  1.0
  Ba  Ba1  9  0.0380  0.6922  0.0814  1.0
  Pd  Pd2  3  0.0000  0.0000  0.3252  1.0
  Pt  Pt3  3  0.0000  0.0000  0.0040  1.0
  Pt  Pt4  3  0.0000  0.0000  0.5052  1.0
  Br  Br5  3  0.0000  0.0000  0.8205  1.0
]