data_[Rb4Ti4I12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9126]
_cell_length_b [4.4044]
_cell_length_c [17.2764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTiI3]
_chemical_formula_sum '[Rb4 Ti4 I12]'
_cell_volume [754.2638]
_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  0.0734  0.7500  0.1685  1
  Ti  Ti1  4  0.1323  0.2500  0.4535  1
  I  I2  4  0.0296  0.2500  0.6057  1
  I  I3  4  0.1869  0.2500  0.9998  1
  I  I4  4  0.2287  0.7500  0.8036  1
]