data_[Rb4Ti4I4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8254]
_cell_length_b [9.8080]
_cell_length_c [9.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTiIBr4]
_chemical_formula_sum '[Rb4 Ti4 I4 Br16]'
_cell_volume [1249.0765]
_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
[
  Rb  Rb0  4  0.1765  0.5000  0.7847  1.0
  Ti  Ti1  4  0.2195  0.5000  0.2778  1.0
  I  I2  4  0.1226  0.0000  0.8045  1.0
  Br  Br3  8  0.1561  0.2970  0.1269  1.0
  Br  Br4  4  0.0793  0.5000  0.3726  1.0
  Br  Br5  4  0.1720  0.0000  0.4534  1.0
]