data_[Ce1S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7290]
_cell_length_b [7.8132]
_cell_length_c [8.4934]
_cell_angle_alpha [64.4634]
_cell_angle_beta [63.2560]
_cell_angle_gamma [60.9345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce(S2Br3)2]
_chemical_formula_sum '[Ce1 S4 Br6]'
_cell_volume [385.2382]
_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  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.3887  0.3935  0.5012  1.0
  S  S2  2  0.4400  0.6612  0.3432  1.0
  Br  Br3  2  0.0184  0.1511  0.2272  1.0
  Br  Br4  2  0.1732  0.5953  0.2063  1.0
  Br  Br5  2  0.4113  0.9858  0.7736  1.0
]