data_[Ce4I4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4569]
_cell_length_b [5.8172]
_cell_length_c [12.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeIF3]
_chemical_formula_sum '[Ce4 I4 F12]'
_cell_volume [479.6754]
_cell_formula_units_Z [4]
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  4  0.3584  0.5622  0.0748  1
  I  I1  4  0.0589  0.6713  0.1433  1
  F  F2  4  0.2795  0.6203  0.4857  1
  F  F3  4  0.3493  0.0840  0.3923  1
  F  F4  4  0.4572  0.2390  0.7180  1
]