data_[Ba2Ce2In2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.5081]
_cell_length_b [8.5081]
_cell_length_c [14.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [BaCeInI6]
_chemical_formula_sum '[Ba2 Ce2 In2 I12]'
_cell_volume [922.9758]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Ce  Ce1  2  0.3333  0.6667  0.2500  1.0
  In  In2  2  0.3333  0.6667  0.7500  1.0
  I  I3  12  0.0288  0.3619  0.1271  1.0
]