data_[Ce4I6Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5207]
_cell_length_b [4.2626]
_cell_length_c [8.7401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2I3Br2]
_chemical_formula_sum '[Ce4 I6 Br4]'
_cell_volume [515.2085]
_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  4  0.1810  0.0000  0.2031  1
  I  I1  4  0.1296  0.5000  0.4494  1
  I  I2  2  0.0000  0.5000  0.0000  1
  Br  Br3  4  0.1786  0.0000  0.8348  1
]