data_[Ce4S6I1]
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 [P-6m2]
_cell_length_a [8.5998]
_cell_length_b [8.5998]
_cell_length_c [4.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ce4S6I]
_chemical_formula_sum '[Ce4 S6 I1]'
_cell_volume [257.9300]
_cell_formula_units_Z [1]
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  3  0.3636  0.1818  0.5000  1
  Ce  Ce1  1  0.3333  0.6667  0.0000  1
  S  S2  3  0.1956  0.3911  0.5000  1
  S  S3  3  0.5407  0.0814  0.0000  1
  I  I4  1  0.0000  0.0000  0.0000  1
]