data_[Cs1Ba2Ti1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0686]
_cell_length_b [9.9516]
_cell_length_c [7.0965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsBa2TiBr8]
_chemical_formula_sum '[Cs1 Ba2 Ti1 Br8]'
_cell_volume [499.1967]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1
  Ba  Ba1  2  0.5000  0.2399  0.5000  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.2168  0.1852  0.8583  1
  Br  Br4  2  0.2231  0.0000  0.3070  1
  Br  Br5  2  0.2532  0.5000  0.4144  1
]