data_[Na2Tl2Se4]
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 [Cm]
_cell_length_a [6.1417]
_cell_length_b [5.9272]
_cell_length_c [6.7419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaTlSe2]
_chemical_formula_sum '[Na2 Tl2 Se4]'
_cell_volume [238.2176]
_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  0.4874  0.5000  0.2495  1.0
  Tl  Tl1  2  0.1450  0.5000  0.7215  1.0
  Se  Se2  2  0.2435  0.0000  0.9130  1.0
  Se  Se3  2  0.4908  0.0000  0.2605  1.0
]