data_[Ce2S12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [7.8642]
_cell_length_b [14.7734]
_cell_length_c [5.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(S3I)2]
_chemical_formula_sum '[Ce2 S12 I4]'
_cell_volume [588.6590]
_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
  S  S1  8  0.1658  0.3912  0.9355  1
  S  S2  4  0.1678  0.5000  0.7001  1
  I  I3  4  0.0000  0.1392  0.5000  1
]