data_[Rb4Tl4Se8]
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 [Pnma]
_cell_length_a [8.3814]
_cell_length_b [4.4262]
_cell_length_c [16.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTlSe2]
_chemical_formula_sum '[Rb4 Tl4 Se8]'
_cell_volume [602.3561]
_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  0.0794  0.7500  0.1533  1.0
  Tl  Tl1  4  0.0327  0.2500  0.3990  1.0
  Se  Se2  4  0.1404  0.7500  0.7297  1.0
  Se  Se3  4  0.1943  0.7500  0.4626  1.0
]