data_[Ce8Se8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0429]
_cell_length_b [17.2482]
_cell_length_c [7.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2Se2Br]
_chemical_formula_sum '[Ce8 Se8 Br4]'
_cell_volume [550.3647]
_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  0.2056  0.6626  1
  Ce  Ce1  4  0.0000  0.4502  0.5182  1
  Se  Se2  4  0.0000  0.0322  0.7367  1
  Se  Se3  4  0.0000  0.1795  0.0390  1
  Br  Br4  4  0.0000  0.3684  0.9093  1
]