data_[Ba24Sb9P3I9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.0540]
_cell_length_b [10.0540]
_cell_length_c [25.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8Sb3PI3]
_chemical_formula_sum '[Ba24 Sb9 P3 I9]'
_cell_volume [2193.8991]
_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  0.0153  0.5076  0.7359  1.0
  Ba  Ba1  6  0.0000  0.0000  0.2611  1.0
  Sb  Sb2  9  0.0000  0.5000  0.0000  1.0
  P  P3  3  0.0000  0.0000  0.0000  1.0
  I  I4  9  0.0000  0.5000  0.5000  1.0
]