data_[Ce2Tl6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3290]
_cell_length_b [9.2554]
_cell_length_c [14.1876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce(TlI2)3]
_chemical_formula_sum '[Ce2 Tl6 I12]'
_cell_volume [933.2328]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.3106  0.5936  0.2776  1.0
  Tl  Tl2  2  0.5000  0.0000  0.5000  1.0
  I  I3  4  0.0882  0.5640  0.7408  1.0
  I  I4  4  0.2433  0.2137  0.5845  1.0
  I  I5  4  0.3646  0.6697  0.5509  1.0
]