data_[Cs1Ba2Ti1F8]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7969]
_cell_length_b [8.4453]
_cell_length_c [5.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsBa2TiF8]
_chemical_formula_sum '[Cs1 Ba2 Ti1 F8]'
_cell_volume [233.7640]
_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  1.0
  Ba  Ba1  2  0.5000  0.2393  0.5000  1.0
  Ti  Ti2  1  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.0672  0.1720  0.7750  1.0
  F  F4  2  0.3855  0.0000  0.2051  1.0
  F  F5  2  0.4309  0.5000  0.7146  1.0
]