data_[Ba4Li4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.1137]
_cell_length_b [25.2818]
_cell_length_c [7.9793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaLiI3]
_chemical_formula_sum '[Ba4 Li4 I12]'
_cell_volume [1031.5918]
_cell_formula_units_Z [4]
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  4  0.2500  0.3353  0.7224  1.0
  Li  Li1  4  0.2500  0.1105  0.6430  1.0
  I  I2  4  0.2500  0.1125  0.9922  1.0
  I  I3  4  0.2500  0.2162  0.4828  1.0
  I  I4  4  0.2500  0.4247  0.0387  1.0
]