data_[Ce2S4I4]
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-1]
_cell_length_a [7.7064]
_cell_length_b [7.7127]
_cell_length_c [8.5118]
_cell_angle_alpha [67.3575]
_cell_angle_beta [63.9473]
_cell_angle_gamma [61.2160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce(SI)2]
_chemical_formula_sum '[Ce2 S4 I4]'
_cell_volume [388.5626]
_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  0.1453  0.1441  0.0001  1.0
  S  S1  2  0.1218  0.0462  0.7266  1.0
  S  S2  2  0.2764  0.7930  0.8865  1.0
  I  I3  2  0.0370  0.4233  0.2477  1.0
  I  I4  2  0.4246  0.8106  0.2485  1.0
]