data_[Na4Tl4Se8]
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 [P2_1/c]
_cell_length_a [9.5603]
_cell_length_b [5.1581]
_cell_length_c [11.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTlSe2]
_chemical_formula_sum '[Na4 Tl4 Se8]'
_cell_volume [503.8356]
_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
[
  Na  Na0  4  0.4363  0.6776  0.3261  1
  Tl  Tl1  4  0.0932  0.1155  0.3811  1
  Se  Se2  4  0.1797  0.6118  0.5621  1
  Se  Se3  4  0.4114  0.6831  0.0611  1
]