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 [Cm]
_cell_length_a [15.7835]
_cell_length_b [4.5040]
_cell_length_c [7.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaTlSe2]
_chemical_formula_sum '[Na4 Tl4 Se8]'
_cell_volume [470.3927]
_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  2  0.0089  0.0000  0.5859  1.0
  Na  Na1  2  0.1413  0.0000  0.2058  1.0
  Tl  Tl2  2  0.2889  0.5000  0.0550  1.0
  Tl  Tl3  2  0.3110  0.0000  0.6974  1.0
  Se  Se4  2  0.0025  0.5000  0.1669  1.0
  Se  Se5  2  0.0669  0.5000  0.9218  1.0
  Se  Se6  2  0.1388  0.5000  0.5140  1.0
  Se  Se7  2  0.3510  0.0000  0.3552  1.0
]