data_[Ce4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5589]
_cell_length_b [13.1356]
_cell_length_c [6.8679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeBr3]
_chemical_formula_sum '[Ce4 Br12]'
_cell_volume [633.4236]
_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  0.0000  0.1656  0.0000  1
  Br  Br1  8  0.2417  0.1747  0.7480  1
  Br  Br2  4  0.2318  0.0000  0.2616  1
]