data_[Ba24Sb9P3I12]
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 [10.0207]
_cell_length_b [10.0207]
_cell_length_c [25.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8Sb3PI4]
_chemical_formula_sum '[Ba24 Sb9 P3 I12]'
_cell_volume [2199.4620]
_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  0.0141  0.5071  0.2362  1
  Ba  Ba1  6  0.0000  0.0000  0.2392  1
  Sb  Sb2  9  0.0000  0.5000  0.5000  1
  P  P3  3  0.0000  0.0000  0.5000  1
  I  I4  9  0.0000  0.5000  0.0000  1
  I  I5  3  -0.0000  -0.0000  0.0000  1
]