data_[Na1Ce3Tl4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.6212]
_cell_length_b [8.6212]
_cell_length_c [7.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaCe3(TlSe2)4]
_chemical_formula_sum '[Na1 Ce3 Tl4 Se8]'
_cell_volume [499.5413]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1.0
  Ce  Ce1  3  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  3  0.0000  0.5000  0.0000  1.0
  Tl  Tl3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  6  0.1741  0.3483  0.7038  1.0
  Se  Se5  2  0.3333  0.6667  0.2968  1.0
]