data_[Cs12Nb4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1096]
_cell_length_b [12.1096]
_cell_length_c [12.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3NbBr6]
_chemical_formula_sum '[Cs12 Nb4 Br24]'
_cell_volume [1775.7820]
_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  0.2500  0.2500  0.2500  1.0
  Cs  Cs1  4  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  4  0.0000  0.0000  0.5000  1.0
  Br  Br3  24  0.0000  0.0000  0.2805  1.0
]