data_[Ce1I3Br1]
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 [Pm]
_cell_length_a [4.5520]
_cell_length_b [7.1039]
_cell_length_c [20.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CeI3Br]
_chemical_formula_sum '[Ce1 I3 Br1]'
_cell_volume [650.1857]
_cell_formula_units_Z [1]
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  1  0.2448  0.0000  0.4730  1
  I  I1  2  0.7449  0.2508  0.4122  1
  I  I2  1  0.5178  0.5000  0.6662  1
  Br  Br3  1  0.2236  0.5000  0.5364  1
]