data_[Na12Tl4Se12]
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/m]
_cell_length_a [8.4656]
_cell_length_b [13.2634]
_cell_length_c [7.4075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3TlSe3]
_chemical_formula_sum '[Na12 Tl4 Se12]'
_cell_volume [826.0802]
_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  0.0000  0.1729  0.5000  1.0
  Na  Na1  4  0.0000  0.2381  0.0000  1.0
  Na  Na2  4  0.0995  0.5000  0.3559  1.0
  Tl  Tl3  4  0.2083  0.0000  0.1197  1.0
  Se  Se4  8  0.1703  0.3370  0.7223  1.0
  Se  Se5  4  0.0989  0.0000  0.7629  1.0
]