data_[Ce2Sc2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4530]
_cell_length_b [14.2407]
_cell_length_c [7.4493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeScI6]
_chemical_formula_sum '[Ce2 Sc2 I12]'
_cell_volume [753.2774]
_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  1.0
  Sc  Sc1  2  0.0000  0.5000  0.5000  1.0
  I  I2  8  0.2298  0.3536  0.7316  1.0
  I  I3  4  0.2425  0.5000  0.2603  1.0
]