data_[Ce2In4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1748]
_cell_length_b [8.5884]
_cell_length_c [13.7132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce(InI3)2]
_chemical_formula_sum '[Ce2 In4 I12]'
_cell_volume [833.3938]
_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  0.5000  0.0000  0.5000  1
  In  In1  4  0.1682  0.6031  0.2074  1
  I  I2  4  0.1476  0.6869  0.9502  1
  I  I3  4  0.2591  0.2074  0.9253  1
  I  I4  4  0.4146  0.5492  0.7601  1
]