data_[Ba24Te9Se3I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.8773]
_cell_length_b [9.8773]
_cell_length_c [24.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8Te3SeI4]
_chemical_formula_sum '[Ba24 Te9 Se3 I12]'
_cell_volume [2073.5673]
_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  0.0122  0.5061  0.7408  1
  Ba  Ba1  6  0.0000  0.0000  0.2564  1
  Te  Te2  9  0.0000  0.5000  0.0000  1
  Se  Se3  3  -0.0000  -0.0000  0.0000  1
  I  I4  9  0.0000  0.5000  0.5000  1
  I  I5  3  -0.0000  -0.0000  0.5000  1
]