data_[Ce2I2F6]
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 [Cmm2]
_cell_length_a [3.3520]
_cell_length_b [10.8587]
_cell_length_c [20.7605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CeIF3]
_chemical_formula_sum '[Ce2 I2 F6]'
_cell_volume [755.6406]
_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  0.5000  0.5473  1
  I  I1  2  0.0000  0.5000  0.3083  1
  F  F2  4  0.0000  0.1263  0.5858  1
  F  F3  2  0.0000  0.0000  0.4729  1
]