data_[Ba24P9Br3Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  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 [9.3252]
_cell_length_b [9.3252]
_cell_length_c [22.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8P3BrCl4]
_chemical_formula_sum '[Ba24 P9 Br3 Cl12]'
_cell_volume [1706.5706]
_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  0.0172  0.5086  0.2557  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2572  1.0
  P  P2  9  0.0000  0.5000  0.0000  1.0
  Br  Br3  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  9  0.0000  0.5000  0.5000  1.0
  Cl  Cl5  3  -0.0000  -0.0000  0.5000  1.0
]