data_[Ce4C4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5087]
_cell_length_b [3.9787]
_cell_length_c [11.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeCI]
_chemical_formula_sum '[Ce4 C4 I4]'
_cell_volume [338.0101]
_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  0.0962  0.5000  0.8785  1.0
  C  C1  4  0.0896  0.0000  0.0269  1.0
  I  I2  4  0.2000  0.0000  0.6852  1.0
]