data_[Cs12Ti6In6Br36]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8892]
_cell_length_b [7.8892]
_cell_length_c [45.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2TiInBr6]
_chemical_formula_sum '[Cs12 Ti6 In6 Br36]'
_cell_volume [2452.6323]
_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  0.1349  1.0
  Cs  Cs1  6  0.0000  0.0000  0.3042  1.0
  Ti  Ti2  3  -0.0000  -0.0000  0.5000  1.0
  Ti  Ti3  3  0.0000  0.0000  0.0000  1.0
  In  In4  6  0.0000  0.0000  0.4146  1.0
  Br  Br5  18  0.0212  0.5106  0.1331  1.0
  Br  Br6  18  0.0241  0.5121  0.7001  1.0
]