data_[Cs12Ti6Ag6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8145]
_cell_length_b [7.8145]
_cell_length_c [39.2355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2TiAgBr6]
_chemical_formula_sum '[Cs12 Ti6 Ag6 Br36]'
_cell_volume [2074.9680]
_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  0.1241  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2927  1.0
  Ti  Ti2  3  -0.0000  -0.0000  0.5000  1.0
  Ti  Ti3  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag4  6  0.0000  0.0000  0.4131  1.0
  Br  Br5  18  0.0155  0.5078  0.1285  1.0
  Br  Br6  18  0.0185  0.5093  0.7053  1.0
]