data_[Ce4Tl4I16]
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 [C2/c]
_cell_length_a [10.4560]
_cell_length_b [15.1071]
_cell_length_c [7.6565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CeTlI4]
_chemical_formula_sum '[Ce4 Tl4 I16]'
_cell_volume [1023.4708]
_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  0.0000  0.0002  0.2500  1.0
  Tl  Tl1  4  0.0000  0.3691  0.7500  1.0
  I  I2  8  0.1089  0.1653  0.0768  1.0
  I  I3  8  0.2173  0.4355  0.2930  1.0
]