data_[Cs4Ti4Br4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9289]
_cell_length_b [22.2786]
_cell_length_c [6.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTiBrCl3]
_chemical_formula_sum '[Cs4 Ti4 Br4 Cl12]'
_cell_volume [970.0718]
_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  0.2336  0.2500  1
  Ti  Ti1  4  0.0000  0.0284  0.7500  1
  Br  Br2  4  0.0000  0.3097  0.7500  1
  Cl  Cl3  8  0.2250  0.9729  0.9454  1
  Cl  Cl4  4  0.0000  0.1290  0.7500  1
]