data_[Ce8Br20]
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/c]
_cell_length_a [16.1757]
_cell_length_b [6.9055]
_cell_length_c [8.0709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce2Br5]
_chemical_formula_sum '[Ce8 Br20]'
_cell_volume [895.3933]
_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  8  0.1082  0.2810  0.5857  1.0
  Br  Br1  8  0.0858  0.1263  0.9282  1.0
  Br  Br2  8  0.2202  0.4206  0.3255  1.0
  Br  Br3  4  0.0000  0.4133  0.2500  1.0
]