data_[Ce8Au4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.7633]
_cell_length_b [4.2382]
_cell_length_c [5.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce2AuBr]
_chemical_formula_sum '[Ce8 Au4 Br4]'
_cell_volume [443.4139]
_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  0.0036  0.2500  0.3209  1
  Ce  Ce1  4  0.1511  0.7500  0.2764  1
  Au  Au2  4  0.0954  0.2500  0.8389  1
  Br  Br3  4  0.2359  0.7500  0.7754  1
]