data_[Ba24Bi3Sb9I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2026]
_cell_length_b [10.2026]
_cell_length_c [25.2186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8BiSb3I4]
_chemical_formula_sum '[Ba24 Bi3 Sb9 I12]'
_cell_volume [2273.3987]
_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  0.0033  0.5016  0.2607  1
  Ba  Ba1  6  0.0000  0.0000  0.2615  1
  Bi  Bi2  3  -0.0000  -0.0000  0.0000  1
  Sb  Sb3  9  0.0000  0.5000  0.0000  1
  I  I4  9  0.0000  0.5000  0.5000  1
  I  I5  3  -0.0000  -0.0000  0.5000  1
]