data_[Cs4Ti4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3085]
_cell_length_b [20.9240]
_cell_length_c [7.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTiBr4]
_chemical_formula_sum '[Cs4 Ti4 Br16]'
_cell_volume [857.8461]
_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  4  0.0000  0.3978  0.7500  1.0
  Ti  Ti1  4  0.0000  0.0967  0.7500  1.0
  Br  Br2  8  0.0000  0.1756  0.5157  1.0
  Br  Br3  4  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.4179  0.2500  1.0
]