data_[Rb3Tl36Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.4351]
_cell_length_b [14.4351]
_cell_length_c [11.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb(Tl2Se)6]
_chemical_formula_sum '[Rb3 Tl36 Se18]'
_cell_volume [2050.0207]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0000  0.3826  0.5000  1.0
  Tl  Tl2  18  0.0865  0.1730  0.3600  1.0
  Se  Se3  18  0.0248  0.5124  0.2422  1.0
]