data_[Rb2Sc2Ti2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.4365]
_cell_length_b [7.4365]
_cell_length_c [16.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbScTiI6]
_chemical_formula_sum '[Rb2 Sc2 Ti2 I12]'
_cell_volume [810.8782]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.3333  0.6667  0.2500  1
  Ti  Ti2  2  0.3333  0.6667  0.7500  1
  I  I3  12  0.0028  0.3650  0.6514  1
]