data_[Cs1Ba1I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.7453]
_cell_length_b [9.7453]
_cell_length_c [4.7385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [CsBaI3]
_chemical_formula_sum '[Cs1 Ba1 I3]'
_cell_volume [389.7242]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.3333  0.6667  0.0000  1
  Ba  Ba1  1  0.6667  0.3333  0.0000  1
  I  I2  3  0.4957  0.4665  0.5000  1
]