data_[Ce8Bi4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.1385]
_cell_length_b [4.3851]
_cell_length_c [13.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2BiI3]
_chemical_formula_sum '[Ce8 Bi4 I12]'
_cell_volume [1113.8435]
_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
[
  Ce  Ce0  4  0.0419  0.5000  0.1744  1.0
  Ce  Ce1  4  0.2012  0.5000  0.1001  1.0
  Bi  Bi2  4  0.0812  0.0000  0.0086  1.0
  I  I3  4  0.0495  0.0000  0.3523  1.0
  I  I4  4  0.1758  0.5000  0.8339  1.0
  I  I5  4  0.2106  0.5000  0.3366  1.0
]