data_[Na6Tl2Bi4Se12]
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
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2628]
_cell_length_b [12.5855]
_cell_length_c [7.5322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tl(BiSe3)2]
_chemical_formula_sum '[Na6 Tl2 Bi4 Se12]'
_cell_volume [652.1212]
_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  4  0.0000  0.1681  0.5000  1
  Na  Na1  2  0.0000  0.5000  0.5000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Bi  Bi3  4  0.0000  0.3334  0.0000  1
  Se  Se4  8  0.2427  0.1640  0.2363  1
  Se  Se5  4  0.2489  0.0000  0.7644  1
]