data_[Ba18Au6Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1823]
_cell_length_b [8.1823]
_cell_length_c [23.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6Au2Br]
_chemical_formula_sum '[Ba18 Au6 Br3]'
_cell_volume [1358.9955]
_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  0.0052  0.3273  0.4512  1
  Ba  Ba1  9  0.0076  0.6831  0.6221  1
  Au  Au2  3  0.0000  0.0000  0.5352  1
  Au  Au3  3  0.0000  0.0000  0.7069  1
  Br  Br4  3  0.0000  0.0000  0.2038  1
]