data_[Cs12Ag6Se6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8193]
_cell_length_b [7.8193]
_cell_length_c [40.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2AgSeBr6]
_chemical_formula_sum '[Cs12 Ag6 Se6 Br36]'
_cell_volume [2134.6980]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1194  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2978  1.0
  Ag  Ag2  6  0.0000  0.0000  0.4128  1.0
  Se  Se3  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se4  3  0.0000  0.0000  0.0000  1.0
  Br  Br5  18  0.0026  0.5013  0.2931  1.0
  Br  Br6  18  0.0063  0.5032  0.1289  1.0
]