data_[Na6Tl2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2888]
_cell_length_b [7.7947]
_cell_length_c [12.9754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3TlBr6]
_chemical_formula_sum '[Na6 Tl2 Br12]'
_cell_volume [616.7179]
_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  0.2968  0.5890  0.2638  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0885  0.5662  0.7373  1.0
  Br  Br4  4  0.2556  0.1972  0.5832  1.0
  Br  Br5  4  0.3784  0.6805  0.5661  1.0
]