data_[Rb4Ti4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2010]
_cell_length_b [7.8028]
_cell_length_c [15.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [RbTiSe2]
_chemical_formula_sum '[Rb4 Ti4 Se8]'
_cell_volume [515.5043]
_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  0.0000  0.5000  0.3602  1.0
  Ti  Ti1  4  0.0000  0.5000  0.0856  1.0
  Se  Se2  4  0.0000  0.0000  0.3244  1.0
  Se  Se3  4  0.0000  0.2371  0.0000  1.0
]