data_[Cs12Au4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.5200]
_cell_length_b [20.8263]
_cell_length_c [5.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs3AuBr6]
_chemical_formula_sum '[Cs12 Au4 Br24]'
_cell_volume [1841.9285]
_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
[
  Cs  Cs0  8  0.1486  0.1061  0.9238  1.0
  Cs  Cs1  4  0.0000  0.3924  0.0910  1.0
  Au  Au2  4  0.0000  0.2301  0.3971  1.0
  Br  Br3  8  0.1596  0.2377  0.3944  1.0
  Br  Br4  8  0.1655  0.4961  0.7891  1.0
  Br  Br5  4  0.0000  0.0747  0.4201  1.0
  Br  Br6  4  0.0000  0.2369  0.8920  1.0
]