data_[Ce12C4S2I6]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7802]
_cell_length_b [11.7528]
_cell_length_c [8.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6C2SI3]
_chemical_formula_sum '[Ce12 C4 S2 I6]'
_cell_volume [616.7315]
_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  8  0.2375  0.1779  0.1787  1.0
  Ce  Ce1  4  0.2038  0.5000  0.1780  1.0
  C  C2  4  0.0000  0.3330  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1622  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]