data_[Na2Tl6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8435]
_cell_length_b [6.2205]
_cell_length_c [21.5969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaTl3Se2]
_chemical_formula_sum '[Na2 Tl6 Se4]'
_cell_volume [919.3897]
_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
[
  Na  Na0  2  0.0000  0.0360  0.0000  1
  Tl  Tl1  4  0.2129  0.2988  0.1527  1
  Tl  Tl2  2  0.0000  0.5615  0.0000  1
  Se  Se3  4  0.1904  0.2790  0.9040  1
]