data_[Ba24As12Br9Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5791]
_cell_length_b [9.5791]
_cell_length_c [23.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8As4Br3Cl]
_chemical_formula_sum '[Ba24 As12 Br9 Cl3]'
_cell_volume [1892.1322]
_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  18  0.0025  0.5012  0.2600  1
  Ba  Ba1  6  0.0000  0.0000  0.2607  1
  As  As2  9  0.0000  0.5000  0.0000  1
  As  As3  3  -0.0000  -0.0000  0.0000  1
  Br  Br4  9  0.0000  0.5000  0.5000  1
  Cl  Cl5  3  0.0000  0.0000  0.5000  1
]