data_[Ba3Ag12Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2370]
_cell_length_b [8.2370]
_cell_length_c [23.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(AgBr2)4]
_chemical_formula_sum '[Ba3 Ag12 Br24]'
_cell_volume [1356.7341]
_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  3  -0.0000  -0.0000  0.5000  1.0
  Ag  Ag1  9  0.0000  0.5000  0.0000  1.0
  Ag  Ag2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0041  0.5021  0.7377  1.0
  Br  Br4  6  0.0000  0.0000  0.2748  1.0
]